[python-xrayutilities] 01/03: Imported Upstream version 1.1.0
Frédéric-Emmanuel Picca
picca at moszumanska.debian.org
Sat Nov 22 17:08:13 UTC 2014
This is an automated email from the git hooks/post-receive script.
picca pushed a commit to branch master
in repository python-xrayutilities.
commit b33c163b0818b9850cd64eca727bea3941f5a4c9
Author: Picca Frédéric-Emmanuel <picca at debian.org>
Date: Sat Nov 22 17:56:45 2014 +0100
Imported Upstream version 1.1.0
---
CHANGES.txt | 56 +
PKG-INFO | 20 +-
README.txt | 18 +-
doc/source/conf.py | 271 +-
doc/source/example_xu_ccd_parameter.py | 31 +-
doc/source/example_xu_ccd_parameter_hkl.py | 109 +-
.../example_xu_linear_detector_parameters.py | 16 +-
doc/source/example_xu_read_spec_easy.py | 73 +-
doc/source/examples.rst | 230 +-
doc/source/index.rst | 21 +-
doc/source/{index.rst => index.rst~} | 19 +-
doc/source/pics/xu_usage.png | Bin 6078 -> 27536 bytes
doc/source/pics/xu_usage.svg | 29 +-
doc/source/pics/xu_usage_planning.png | Bin 4758 -> 20586 bytes
doc/source/pics/xu_usage_planning.svg | 22 +-
doc/source/xrayutilities.analysis.rst | 37 +-
doc/source/xrayutilities.io.rst | 79 +-
doc/source/xrayutilities.materials.rst | 59 +-
doc/source/xrayutilities.math.rst | 37 +-
doc/source/xrayutilities.rst | 77 +-
examples/data/04-003-0996.cif | 8060 +
examples/data/1216385.cif | 166 +
examples/data/polefig_Ge113.xrdml | 4086 -
examples/data/polefig_Ge113.xrdml.bz2 | Bin 0 -> 66202 bytes
examples/data/rsm_1.xrdml | 16923 -
examples/data/rsm_1.xrdml.bz2 | Bin 0 -> 70447 bytes
examples/data/rsm_2.xrdml | 16923 -
examples/data/rsm_2.xrdml.bz2 | Bin 0 -> 52943 bytes
examples/data/rsm_3.xrdml | 16923 -
examples/data/rsm_3.xrdml.bz2 | Bin 0 -> 48993 bytes
examples/data/rsm_4.xrdml | 16923 -
examples/data/rsm_4.xrdml.bz2 | Bin 0 -> 47691 bytes
examples/data/rsm_5.xrdml | 16923 -
examples/data/rsm_5.xrdml.bz2 | Bin 0 -> 47760 bytes
examples/data/test.spec | 361831 ------------------
examples/data/test.spec.bz2 | Bin 0 -> 2408455 bytes
examples/xrayutilities_angular2hkl_conversion.py | 37 +-
examples/xrayutilities_ccd_parameter.py | 23 +-
...utilities_components_of_the_structure_factor.py | 6 +-
examples/xrayutilities_define_material.py | 39 +-
...yutilities_energy_dependent_structure_factor.py | 15 +-
.../xrayutilities_example_plot_3D_ESRF_ID01.py | 77 +-
...xrayutilities_experiment_Powder_example_Iron.py | 37 +-
...ilities_experiment_Powder_signal_calculation.py | 27 +-
.../xrayutilities_experiment_angle_calculation.py | 38 +-
examples/xrayutilities_experiment_kappa.py | 24 +-
examples/xrayutilities_export_data2vtk.py | 48 +-
examples/xrayutilities_hotpixelkill_variant.py | 28 +-
examples/xrayutilities_id01_functions.py | 155 +-
examples/xrayutilities_io_cif_parser.py | 27 +-
examples/xrayutilities_io_cif_parser_bi2te3.py | 8 +-
examples/xrayutilities_io_pdcif_plot.py | 48 +
examples/xrayutilities_kmap_example_ESRF.py | 101 +
.../xrayutilities_linear_detector_parameters.py | 11 +-
.../xrayutilities_materials_Alloy_contentcalc.py | 18 +-
examples/xrayutilities_orientation_matrix.py | 65 +-
examples/xrayutilities_peak_angles_beamtime.py | 81 +-
examples/xrayutilities_polefigure.py | 120 +-
examples/xrayutilities_q2ang_general.py | 84 +
examples/xrayutilities_read_panalytical.py | 38 +-
examples/xrayutilities_read_seifert.py | 21 +-
examples/xrayutilities_read_spec.py | 106 +-
examples/xrayutilities_reflection_strength.py | 8 +-
setup.py | 118 +-
xrayutilities.pdf | Bin 616301 -> 868617 bytes
xrayutilities/__init__.py | 13 +-
xrayutilities/analysis/line_cuts.py | 743 +-
xrayutilities/analysis/line_cuts3d.py | 161 +-
xrayutilities/analysis/misc.py | 58 +-
xrayutilities/analysis/sample_align.py | 1702 +-
xrayutilities/config.py | 63 +-
xrayutilities/exception.py | 9 +-
xrayutilities/experiment.py | 1889 +-
xrayutilities/gridder.py | 263 +-
xrayutilities/gridder2d.py | 211 +-
xrayutilities/gridder3d.py | 130 +-
xrayutilities/io/__init__.py | 8 +
xrayutilities/io/cbf.py | 162 +-
xrayutilities/io/desy_tty08.py | 120 +-
xrayutilities/io/edf.py | 369 +-
xrayutilities/io/fastscan.py | 688 +
xrayutilities/io/helper.py | 33 +-
xrayutilities/io/imagereader.py | 116 +-
xrayutilities/io/panalytical_xml.py | 271 +-
xrayutilities/io/pdcif.py | 300 +
xrayutilities/io/radicon.py | 190 +-
xrayutilities/io/rotanode_alignment.py | 82 +-
xrayutilities/io/seifert.py | 261 +-
xrayutilities/io/spec.py | 818 +-
xrayutilities/io/spectra.py | 583 +-
xrayutilities/materials/__init__.py | 4 +-
xrayutilities/materials/_create_database.py | 34 +-
xrayutilities/materials/_create_database_alt.py | 37 -
xrayutilities/materials/cif.py | 144 +-
xrayutilities/materials/data/README.txt | 7 +
xrayutilities/materials/data/elements.db | Bin 31444400 -> 5223396 bytes
xrayutilities/materials/data/elements_alt.db | Bin 31378536 -> 0 bytes
xrayutilities/materials/data/f0_InterTables.dat.xz | Bin 0 -> 8612 bytes
xrayutilities/materials/data/f0_xop.dat.xz | Bin 0 -> 18692 bytes
xrayutilities/materials/data/f1f2_Henke.dat.xz | Bin 0 -> 278716 bytes
.../materials/data/f1f2_asf_Kissel.dat.xz | Bin 0 -> 4296348 bytes
xrayutilities/materials/data/nist_atom.dat | 2840 +
xrayutilities/materials/database.py | 571 +-
xrayutilities/materials/elements.py | 184 +-
xrayutilities/materials/lattice.py | 1086 +-
xrayutilities/materials/material.py | 1010 +-
xrayutilities/materials/predefined_materials.py | 213 +-
xrayutilities/math/__init__.py | 11 +-
xrayutilities/math/fit.py | 321 +-
xrayutilities/math/functions.py | 343 +-
xrayutilities/math/transforms.py | 359 +-
xrayutilities/math/vector.py | 78 +-
xrayutilities/normalize.py | 255 +-
xrayutilities/q2ang_fit.py | 186 +
xrayutilities/src/block_average.c | 171 +-
xrayutilities/src/cxrayutilities.c | 281 +-
xrayutilities/src/file_io.c | 84 +-
xrayutilities/src/gridder.h | 60 +-
xrayutilities/src/gridder1d.c | 164 +
xrayutilities/src/gridder2d.c | 208 +-
xrayutilities/src/gridder3d.c | 238 +-
xrayutilities/src/gridder_utils.c | 49 +-
xrayutilities/src/gridder_utils.h | 37 +-
xrayutilities/src/qconversion.c | 2132 +-
xrayutilities/src/qconversion.h | 66 +-
xrayutilities/src/xrayutilities.h | 110 +
xrayutilities/tests/test_HXRD.py | 63 +
xrayutilities/tests/test_NonCOP.py | 44 +
xrayutilities/tests/test_blockaverage.py | 44 +-
xrayutilities/tests/test_functions.py | 93 +
xrayutilities/tests/test_gridder1d.py | 43 +-
xrayutilities/tests/test_gridder2d.py | 67 +-
xrayutilities/tests/test_gridder3d.py | 72 +-
xrayutilities/tests/test_npygridder1d.py | 54 +
xrayutilities/tests/test_qconversion.py | 32 +-
xrayutilities/tests/test_qconversion_area.py | 37 +-
xrayutilities/tests/test_qconversion_linear.py | 38 +-
xrayutilities/utilities.py | 19 +-
xrayutilities/utilities_noconf.py | 74 +-
xrayutilities/xrayutilities_default.conf | 2 +-
140 files changed, 24714 insertions(+), 457864 deletions(-)
diff --git a/CHANGES.txt b/CHANGES.txt
index 4f10e10..4371024 100644
--- a/CHANGES.txt
+++ b/CHANGES.txt
@@ -1,3 +1,59 @@
+v1.1.0, 2014-10-09
+
+* fix bug in Q2Ang with refrac = True (omega angle could have been reported
+ incorrect and added some geometry checks/warnings)
+* more flexibility in sample position/orientation definition
+* documentation updates
+* small bug fixes in matplotlib import code
+* c-header-code cleanup
+* reformat c-code to conform to PEP7
+* reformat python code to conform to PEP8
+
+v1.1.0-beta, 2014-09-16
+
+* new 1D Gridder working consistent with 2D and 3D
+* add easy Powder Diffraction cif file parser
+* addition of several test routines to improve the code quality
+* new mathematical functions in math subpackage
+* fixes for possible segfault in the Gridder classes
+* considerable reduce size of elements.db file
+* FastScan parser for spec-mesh scans and FastScan/kmap data from ESRF
+ (thanks to RG for help with testing and implementation ideas)
+* code-cleanup
+* minimal bug-fixes in io (xrdml)
+* documentation updates
+* add environment function to Materials: function calculates the atomic
+ neighbors around a given position in the unit cell
+* documentation update regarding the Q2Ang and Q2AngFit functions
+* fixed inconsistency bug in NonCOP and HXRD's Q2Ang function (thanks to FZ)
+* SPEC-file parser improvements
+* python3.X compatibilty in single code-base
+
+v1.0.6, 2014-04-15
+
+* new way of accessing spec-scans when parsing the spec file
+ new: spec scans can be directly accessed with there spec-scan-number
+* sequential gridding: usage improvements
+* sample displacement error consideration in qconversion (experimental)
+* new Q2AngFit function able to fit the goniometer angles or a q-vector
+* minor fixes in the CIF file parser
+* add workaround for internal coordinate system definition in the experiment
+ class
+* new getxrdml_scan function to read (multiple) XRDML-files
+* fixes for the getxrdml_map function
+* add packaging instructions for WIN64
+
+v1.0.5, 2014-02-09
+
+* Documentation updates
+* minor compiler warning fixes and small bug fixes (line cut routines,
+ EDF file reading)
+* more flexible shape of data arrays for Ang2Q function
+* minor improvements of the spec-file parser
+* added KeepData option to Gridders in 1,2,3 dimensions (sequential gridding)
+* implement possibility to read gzipped, bzipped data files
+ (available for most data file readers)
+
v1.0.4, 2013-12-22 "the final Linz edition"
* bugfix in GID experimental class: qconv argument so far not used correctly!
diff --git a/PKG-INFO b/PKG-INFO
index 809f026..4a153db 100644
--- a/PKG-INFO
+++ b/PKG-INFO
@@ -1,6 +1,6 @@
Metadata-Version: 1.1
Name: xrayutilities
-Version: 1.0.4
+Version: 1.1.0
Summary: package for x-ray diffraction data evaluation
Home-page: http://xrayutilities.sourceforge.net
Author: Dominik Kriegner
@@ -72,20 +72,12 @@ Description:
before the installation can be performed as described above.
- Installation for Python-3.X
- ===========================
+ Python-2.7 and Python-3.X compatibility
+ =======================================
- The current developement is still focues mainly on Python-2.7, however
- xrayutilies can be used with Python-3.X versions when the 2to3 tool is used to
- patch the Python sources. We suggest to use
-
- $> 2to3 -p xrayutilities >> xrayutilities-python3.patch
-
- to create the necessary patch. or
-
- $> 2to3 -p -w xrayutilities
-
- to change the source tree directly for use with Python3.X.
+ The current developement focues Python-3.X and we ask all users to update to
+ Python-3 if possible, however, xrayutilies can be used with Python-2.7 as well.
+ Care was taken to make this possible from the same code-base
The python package configuration
================================
diff --git a/README.txt b/README.txt
index 3093805..58e5cf0 100644
--- a/README.txt
+++ b/README.txt
@@ -64,20 +64,12 @@ specify the C compiler used for building the extension modules using
before the installation can be performed as described above.
-Installation for Python-3.X
-===========================
+Python-2.7 and Python-3.X compatibility
+=======================================
-The current developement is still focues mainly on Python-2.7, however
-xrayutilies can be used with Python-3.X versions when the 2to3 tool is used to
-patch the Python sources. We suggest to use
-
- $> 2to3 -p xrayutilities >> xrayutilities-python3.patch
-
-to create the necessary patch. or
-
- $> 2to3 -p -w xrayutilities
-
-to change the source tree directly for use with Python3.X.
+The current developement focues Python-3.X and we ask all users to update to
+Python-3 if possible, however, xrayutilies can be used with Python-2.7 as well.
+Care was taken to make this possible from the same code-base
The python package configuration
================================
diff --git a/doc/source/conf.py b/doc/source/conf.py
index c74e389..7e7758e 100644
--- a/doc/source/conf.py
+++ b/doc/source/conf.py
@@ -3,7 +3,8 @@
# xrayutilities documentation build configuration file, created by
# sphinx-quickstart on Sat Mar 2 11:39:01 2013.
#
-# This file is execfile()d with the current directory set to its containing dir.
+# This file is execfile()d with the current directory set to its containing
+# dir.
#
# Note that not all possible configuration values are present in this
# autogenerated file.
@@ -11,21 +12,30 @@
# All configuration values have a default; values that are commented out
# serve to show the default.
-import sys, os
+import sys
+import os
# If extensions (or modules to document with autodoc) are in another directory,
# add these directories to sys.path here. If the directory is relative to the
# documentation root, use os.path.abspath to make it absolute, like shown here.
-#sys.path.insert(0, os.path.abspath('.'))
+# sys.path.insert(0, os.path.abspath('.'))
-# -- General configuration -----------------------------------------------------
+# -- General configuration -----------------------------------------------
# If your documentation needs a minimal Sphinx version, state it here.
-#needs_sphinx = '1.0'
+# needs_sphinx = '1.0'
-# Add any Sphinx extension module names here, as strings. They can be extensions
+# Add any Sphinx extension module names here, as strings. They can be
+# extensions
# coming with Sphinx (named 'sphinx.ext.*') or your custom ones.
-extensions = ['sphinx.ext.autodoc', 'sphinx.ext.todo', 'sphinx.ext.coverage', 'sphinx.ext.pngmath', 'sphinx.ext.mathjax', 'sphinx.ext.viewcode']
+extensions = [
+ 'sphinx.ext.autodoc',
+ 'sphinx.ext.todo',
+ 'sphinx.ext.coverage',
+ 'sphinx.ext.pngmath',
+ 'sphinx.ext.mathjax',
+ 'sphinx.ext.viewcode',
+ 'rst2pdf.pdfbuilder']
# Add any paths that contain templates here, relative to this directory.
templates_path = ['_templates']
@@ -34,60 +44,61 @@ templates_path = ['_templates']
source_suffix = '.rst'
# The encoding of source files.
-#source_encoding = 'utf-8-sig'
+# source_encoding = 'utf-8-sig'
# The master toctree document.
master_doc = 'index'
# General information about the project.
project = u'xrayutilities'
-copyright = u'2013, Dominik Kriegner, Eugen Wintersberger'
+copyright = u'2014, Dominik Kriegner, Eugen Wintersberger'
# The version info for the project you're documenting, acts as replacement for
# |version| and |release|, also used in various other places throughout the
# built documents.
#
# The short X.Y version.
-version = '1.0'
+version = '1.1'
# The full version, including alpha/beta/rc tags.
-release = '1.0.4'
+release = '1.1.0'
# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.
-#language = None
+# language = None
# There are two options for replacing |today|: either, you set today to some
# non-false value, then it is used:
-#today = ''
+# today = ''
# Else, today_fmt is used as the format for a strftime call.
-#today_fmt = '%B %d, %Y'
+# today_fmt = '%B %d, %Y'
# List of patterns, relative to source directory, that match files and
# directories to ignore when looking for source files.
exclude_patterns = []
-# The reST default role (used for this markup: `text`) to use for all documents.
-#default_role = None
+# The reST default role (used for this markup: `text`) to use for all
+# documents.
+# default_role = None
# If true, '()' will be appended to :func: etc. cross-reference text.
-#add_function_parentheses = True
+# add_function_parentheses = True
# If true, the current module name will be prepended to all description
# unit titles (such as .. function::).
-#add_module_names = True
+# add_module_names = True
# If true, sectionauthor and moduleauthor directives will be shown in the
# output. They are ignored by default.
-#show_authors = False
+# show_authors = False
# The name of the Pygments (syntax highlighting) style to use.
pygments_style = 'sphinx'
# A list of ignored prefixes for module index sorting.
-#modindex_common_prefix = []
+# modindex_common_prefix = []
-# -- Options for HTML output ---------------------------------------------------
+# -- Options for HTML output ---------------------------------------------
# The theme to use for HTML and HTML Help pages. See the documentation for
# a list of builtin themes.
@@ -96,17 +107,17 @@ html_theme = 'nature'
# Theme options are theme-specific and customize the look and feel of a theme
# further. For a list of options available for each theme, see the
# documentation.
-html_theme_options = {'sidebarwidth':280}
+html_theme_options = {'sidebarwidth': 280}
# Add any paths that contain custom themes here, relative to this directory.
-#html_theme_path = []
+# html_theme_path = []
# The name for this set of Sphinx documents. If None, it defaults to
# "<project> v<release> documentation".
-#html_title = None
+# html_title = None
# A shorter title for the navigation bar. Default is the same as html_title.
-#html_short_title = None
+# html_short_title = None
# The name of an image file (relative to this directory) to place at the top
# of the sidebar.
@@ -124,91 +135,92 @@ html_static_path = ['_static']
# If not '', a 'Last updated on:' timestamp is inserted at every page bottom,
# using the given strftime format.
-#html_last_updated_fmt = '%b %d, %Y'
+# html_last_updated_fmt = '%b %d, %Y'
# If true, SmartyPants will be used to convert quotes and dashes to
# typographically correct entities.
-#html_use_smartypants = True
+# html_use_smartypants = True
# Custom sidebar templates, maps document names to template names.
-#html_sidebars = {}
+# html_sidebars = {}
# Additional templates that should be rendered to pages, maps page names to
# template names.
-#html_additional_pages = {}
+# html_additional_pages = {}
# If false, no module index is generated.
-#html_domain_indices = True
+# html_domain_indices = True
# If false, no index is generated.
-#html_use_index = True
+# html_use_index = True
# If true, the index is split into individual pages for each letter.
-#html_split_index = False
+# html_split_index = False
# If true, links to the reST sources are added to the pages.
-#html_show_sourcelink = True
+# html_show_sourcelink = True
# If true, "Created using Sphinx" is shown in the HTML footer. Default is True.
-#html_show_sphinx = True
+# html_show_sphinx = True
# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True.
-#html_show_copyright = True
+# html_show_copyright = True
# If true, an OpenSearch description file will be output, and all pages will
# contain a <link> tag referring to it. The value of this option must be the
# base URL from which the finished HTML is served.
-#html_use_opensearch = ''
+# html_use_opensearch = ''
# This is the file name suffix for HTML files (e.g. ".xhtml").
-#html_file_suffix = None
+# html_file_suffix = None
# Output file base name for HTML help builder.
htmlhelp_basename = 'xrayutilitiesdoc'
-# -- Options for LaTeX output --------------------------------------------------
+# -- Options for LaTeX output --------------------------------------------
latex_elements = {
-# The paper size ('letterpaper' or 'a4paper').
-'papersize': 'a4paper',
+ # The paper size ('letterpaper' or 'a4paper').
+ 'papersize': 'a4paper',
-# The font size ('10pt', '11pt' or '12pt').
-#'pointsize': '10pt',
+ # The font size ('10pt', '11pt' or '12pt').
+ # 'pointsize': '10pt',
-# Additional stuff for the LaTeX preamble.
-'preamble': '\\usepackage{enumitem}\n\setlistdepth{15}',
+ # Additional stuff for the LaTeX preamble.
+ 'preamble': '\\usepackage{enumitem}\n\setlistdepth{15}',
}
# Grouping the document tree into LaTeX files. List of tuples
-# (source start file, target name, title, author, documentclass [howto/manual]).
+# (source start file, target name, title, author, documentclass
+# [howto/manual]).
latex_documents = [
- ('index', 'xrayutilities.tex', u'xrayutilities Documentation',
- u'Dominik Kriegner \\and Eugen Wintersberger', 'manual'),
+ ('index', 'xrayutilities.tex', u'xrayutilities Documentation',
+ u'Dominik Kriegner \\and Eugen Wintersberger', 'manual'),
]
# The name of an image file (relative to this directory) to place at the top of
# the title page.
-#latex_logo = None
+# latex_logo = None
# For "manual" documents, if this is true, then toplevel headings are parts,
# not chapters.
-#latex_use_parts = False
+# latex_use_parts = False
# If true, show page references after internal links.
-#latex_show_pagerefs = False
+# latex_show_pagerefs = False
# If true, show URL addresses after external links.
-#latex_show_urls = False
+# latex_show_urls = False
# Documents to append as an appendix to all manuals.
-#latex_appendices = []
+# latex_appendices = []
# If false, no module index is generated.
-#latex_domain_indices = True
+# latex_domain_indices = True
-# -- Options for manual page output --------------------------------------------
+# -- Options for manual page output --------------------------------------
# One entry per manual page. List of tuples
# (source start file, name, description, authors, manual section).
@@ -218,51 +230,166 @@ man_pages = [
]
# If true, show URL addresses after external links.
-#man_show_urls = False
+# man_show_urls = False
-# -- Options for Texinfo output ------------------------------------------------
+# -- Options for Texinfo output ------------------------------------------
# Grouping the document tree into Texinfo files. List of tuples
# (source start file, target name, title, author,
# dir menu entry, description, category)
texinfo_documents = [
- ('index', 'xrayutilities', u'xrayutilities Documentation',
- u'Dominik Kriegner, Eugen Wintersberger', 'xrayutilities', 'a Python package for diffraction physicists',
- 'Miscellaneous'),
+ ('index',
+ 'xrayutilities',
+ u'xrayutilities Documentation',
+ u'Dominik Kriegner, Eugen Wintersberger',
+ 'xrayutilities',
+ 'a Python package for diffraction physicists',
+ 'Miscellaneous'),
]
# Documents to append as an appendix to all manuals.
-#texinfo_appendices = []
+# texinfo_appendices = []
# If false, no module index is generated.
-#texinfo_domain_indices = True
+# texinfo_domain_indices = True
# How to display URL addresses: 'footnote', 'no', or 'inline'.
-#texinfo_show_urls = 'footnote'
+# texinfo_show_urls = 'footnote'
+
+# -- Options for PDF output --------------------------------------------------
+# Grouping the document tree into PDF files. List of tuples
+# (source start file, target name, title, author, options).
+#
+# If there is more than one author, separate them with \\.
+# For example: r'Guido van Rossum\\Fred L. Drake, Jr., editor'
+#
+# The options element is a dictionary that lets you override
+# this config per-document.
+# For example,
+# ('index', u'MyProject', u'My Project', u'Author Name',
+# dict(pdf_compressed = True))
+# would mean that specific document would be compressed
+# regardless of the global pdf_compressed setting.
+
+pdf_documents = [
+ ('index',
+ u'xrayutilities',
+ u'xrayutilities',
+ u'Dominik Kriegner\\Eugen Wintersberger'),
+]
+
+# A comma-separated list of custom stylesheets. Example:
+# pdf_stylesheets = ['sphinx','kerning','a4']
+
+# A list of folders to search for stylesheets. Example:
+# pdf_style_path = ['.', '_styles']
+
+# Create a compressed PDF
+# Use True/False or 1/0
+# Example: compressed=True
+pdf_compressed = True
+
+# A colon-separated list of folders to search for fonts. Example:
+# pdf_font_path = ['/usr/share/fonts', '/usr/share/texmf-dist/fonts/']
+
+# Language to be used for hyphenation support
+# pdf_language = "en_US"
+
+# Mode for literal blocks wider than the frame. Can be
+# overflow, shrink or truncate
+# pdf_fit_mode = "shrink"
+
+# Section level that forces a break page.
+# For example: 1 means top-level sections start in a new page
+# 0 means disabled
+# pdf_break_level = 0
+
+# When a section starts in a new page, force it to be 'even', 'odd',
+# or just use 'any'
+# pdf_breakside = 'any'
+
+# Insert footnotes where they are defined instead of
+# at the end.
+# pdf_inline_footnotes = True
+
+# verbosity level. 0 1 or 2
+# pdf_verbosity = 0
+
+# If false, no index is generated.
+# pdf_use_index = True
+
+# If false, no modindex is generated.
+# pdf_use_modindex = True
+
+# If false, no coverpage is generated.
+# pdf_use_coverpage = True
+
+# Name of the cover page template to use
+# pdf_cover_template = 'sphinxcover.tmpl'
+
+# Documents to append as an appendix to all manuals.
+# pdf_appendices = []
+
+# Enable experimental feature to split table cells. Use it
+# if you get "DelayedTable too big" errors
+# pdf_splittables = False
+
+# Set the default DPI for images
+pdf_default_dpi = 120
+
+# Enable rst2pdf extension modules (default is only vectorpdf)
+# you need vectorpdf if you want to use sphinx's graphviz support
+# pdf_extensions = ['vectorpdf']
+
+# Page template name for "regular" pages
+# pdf_page_template = 'cutePage'
+
+# Show Table Of Contents at the beginning?
+# pdf_use_toc = True
+
+# How many levels deep should the table of contents be?
+# pdf_toc_depth = 9999
+
+# Add section number to section references
+# pdf_use_numbered_links = False
+
+# Background images fitting mode
+# pdf_fit_background_mode = 'scale'
# my additions for pre-processing the docstring
-# parameter list of functions should be found and changed to be properly formated in the output
+# parameter list of functions should be found and changed to be properly
+# formated in the output
import re
+
+
def process_docstring(app, what, name, obj, options, lines):
# highlight parameters names
# insert section highlighting
- for i in xrange(len(lines)):
+ for i in range(len(lines)):
# replace/protect * character
- lines[i] = re.sub(r'\*',r'\\*',lines[i])
+ lines[i] = re.sub(r'\*', r'\\*', lines[i])
# insert note block
- lines[i] = re.sub(r'^\s*Note:',r'.. note:: Note:',lines[i])
+ lines[i] = re.sub(r'^\s*Note:', r'.. note:: Note:', lines[i])
# parameter names
- lines[i] = re.sub(r'^(\s*)([\w,()]+)(\s*:|\s{2,}|\s\.{1,}\s)',r'\1:\2: ',lines[i])
+ lines[i] = re.sub(
+ r'^(\s*)([\w,()]+)(\s*:|\s{2,}|\s\.{1,}\s)',
+ r'\1:\2: ',
+ lines[i])
# section names (multiline matching)
- if re.match('^\s*-{3,}\s*$',lines[i]):
+ if re.match('^\s*-{3,}\s*$', lines[i]):
try:
- lines[i] = re.sub(r'^([a-zA-Z0-9_,:\s]*)',r'\1:',lines[i-1])
+ lines[i] = re.sub(
+ r'^([a-zA-Z0-9_,:\s]*)',
+ r'\1:',
+ lines[
+ i -
+ 1])
lines[i] = ' '
- except: pass
+ except:
+ pass
+
def setup(app):
app.connect('autodoc-process-docstring', process_docstring)
-
-
diff --git a/doc/source/example_xu_ccd_parameter.py b/doc/source/example_xu_ccd_parameter.py
index 44eb6f0..3be899f 100644
--- a/doc/source/example_xu_ccd_parameter.py
+++ b/doc/source/example_xu_ccd_parameter.py
@@ -1,17 +1,20 @@
"""
-example script to show the detector parameter determination for area detectors from images recorded in the primary beam
+example script to show the detector parameter determination for area detectors
+from images recorded in the primary beam
"""
import xrayutilities as xu
import os
-en=10300.0 #eV
-datadir = os.path.join("data","wire_") # data path for CCD files
-filetmp = os.path.join(datadir,"wire_12_%05d.edf.gz") # template for the CCD file names
+en = 10300.0 # eV
+datadir = os.path.join("data", "wire_") # data path for CCD files
+# template for the CCD file names
+filetmp = os.path.join(datadir, "wire_12_%05d.edf.gz")
-## manually selected images
+# manually selected images
# select images which have the primary beam fully on the CCD
-imagenrs = [2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33]
+imagenrs = [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19,
+ 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33]
images = []
ang1 = []
@@ -21,16 +24,18 @@ ang2 = []
# this might differ for data taken at different beamlines since
# they way how motor positions are stored is not always consistent
for imgnr in imagenrs:
- filename = filetmp%imgnr
+ filename = filetmp % imgnr
edf = xu.io.EDFFile(filename)
images.append(edf.data)
ang1.append(float(edf.header['ESRF_ID01_PSIC_NANO_NU']))
ang2.append(float(edf.header['ESRF_ID01_PSIC_NANO_DEL']))
-# call the fit for the detector parameters
-# detector arm rotations and primary beam direction need to be given
-# in total 8 parameters are fitted, however the 4 misalignment parameters can be fixed
-# they are the detector tilt azimuth, the detector tilt angle, the detector rotation around the primary beam and the outer angle offset
-param,eps = xu.analysis.sample_align.area_detector_calib(ang1,ang2,images,['z+','y-'],'x+',start=(45,0,-0.7,0),fix=(False,False,False,False),wl=xu.lam2en(en))
-
+# call the fit for the detector parameters
+# detector arm rotations and primary beam direction need to be given.
+# in total 8 parameters are fitted, however the 4 misalignment parameters can
+# be fixed they are the detector tilt azimuth, the detector tilt angle, the
+# detector rotation around the primary beam and the outer angle offset
+param, eps = xu.analysis.sample_align.area_detector_calib(
+ ang1, ang2, images, ['z+', 'y-'], 'x+', start=(45, 0, -0.7, 0),
+ fix=(False, False, False, False), wl=xu.en2lam(en))
diff --git a/doc/source/example_xu_ccd_parameter_hkl.py b/doc/source/example_xu_ccd_parameter_hkl.py
index eadfc4d..2054447 100644
--- a/doc/source/example_xu_ccd_parameter_hkl.py
+++ b/doc/source/example_xu_ccd_parameter_hkl.py
@@ -1,6 +1,7 @@
"""
-example script to show the detector parameter determination for area detectors from images recorded in the primary beam
-and at known symmetric coplanar Bragg reflections of a reference crystal
+example script to show the detector parameter determination for area detectors
+from images recorded in the primary beam and at known symmetric coplanar Bragg
+reflections of a reference crystal
"""
import xrayutilities as xu
@@ -12,47 +13,51 @@ Si = xu.materials.Si
datadir = 'data'
specfile = "si_align.spec"
-en=15000 #eV
-wl = xu.lam2en(en)
-imgdir = os.path.join(datadir,"si_align_") # data path for CCD files
+en = 15000 # eV
+wl = xu.en2lam(en)
+imgdir = os.path.join(datadir, "si_align_") # data path for CCD files
filetmp = "si_align_12_%04d.edf.gz"
-qconv = xu.QConversion(['z+','y-'],['z+','y-'],[1,0,0])
-hxrd = xu.HXRD(Si.Q(1,1,-2),Si.Q(1,1,1),wl=wl,qconv=qconv)
+qconv = xu.QConversion(['z+', 'y-'], ['z+', 'y-'], [1, 0, 0])
+hxrd = xu.HXRD(Si.Q(1, 1, -2), Si.Q(1, 1, 1), wl=wl, qconv=qconv)
-## manually selected images
+# manually selected images
-s = xu.io.SPECFile(specfile,path=datadir)
-for num in [61,62,63,20,21,26,27,28]:
+s = xu.io.SPECFile(specfile, path=datadir)
+for num in [61, 62, 63, 20, 21, 26, 27, 28]:
s[num].ReadData()
try:
- imagenrs = numpy.append(imagenrs,s[num].data['ccd_n'])
+ imagenrs = numpy.append(imagenrs, s[num].data['ccd_n'])
except:
imagenrs = s[num].data['ccd_n']
-# avoid images which do not have to full beam on the detector as well as other which show signal due to cosmic radiation
-avoid_images = [37,57,62,63,65,87,99,106,110,111,126,130,175,181,183,185,204,206,207,208,211,212,233,237,261,275,290]
+# avoid images which do not have to full beam on the detector as well as
+# other which show signal due to cosmic radiation
+avoid_images = [37, 57, 62, 63, 65, 87, 99, 106, 110, 111, 126, 130, 175,
+ 181, 183, 185, 204, 206, 207, 208, 211, 212, 233, 237, 261,
+ 275, 290]
images = []
-ang1 = [] # outer detector angle
-ang2 = [] # inner detector angle
-sang = [] # sample rocking angle
-hkls = [] # Miller indices of the reference reflections
+ang1 = [] # outer detector angle
+ang2 = [] # inner detector angle
+sang = [] # sample rocking angle
+hkls = [] # Miller indices of the reference reflections
+
def hotpixelkill(ccd):
"""
function to remove hot pixels from CCD frames
ADD REMOVE VALUES IF NEEDED!
"""
- ccd[304,97] = 0
- ccd[303,96] = 0
+ ccd[304, 97] = 0
+ ccd[303, 96] = 0
return ccd
# read images and angular positions from the data file
# this might differ for data taken at different beamlines since
# they way how motor positions are stored is not always consistent
-for imgnr in numpy.sort(list(set(imagenrs)-set(avoid_images))[::4]):
- filename = os.path.join(imgdir,filetmp%imgnr)
+for imgnr in numpy.sort(list(set(imagenrs) - set(avoid_images))[::4]):
+ filename = os.path.join(imgdir, filetmp % imgnr)
edf = xu.io.EDFFile(filename)
ccd = hotpixelkill(edf.data)
images.append(ccd)
@@ -60,30 +65,42 @@ for imgnr in numpy.sort(list(set(imagenrs)-set(avoid_images))[::4]):
ang2.append(float(edf.header['motor_pos'].split()[3]))
sang.append(float(edf.header['motor_pos'].split()[1]))
if imgnr > 1293.:
- hkls.append((0,0,0))
- elif imgnr < 139:
- hkls.append((0,0,numpy.sqrt(27))) #(3,3,3))
- else:
- hkls.append((0,0,numpy.sqrt(75))) #(5,5,5))
-
-# call the fit for the detector parameters
-# detector arm rotations and primary beam direction need to be given
-# in total 8 detector parameters + 2 additional parameters for the reference crystal orientation and the wavelength are fitted,
-# however the 4 misalignment parameters of the detector and the 3 other parameters can be fixed
-# the fixable parameters are detector tilt azimuth, the detector tilt angle, the detector rotation around the primary beam, the outer angle offset
-# sample tilt, sample tilt azimuth and the x-ray wavelength
-param,eps = xu.analysis.area_detector_calib_hkl(sang,ang1,ang2,images,hkls,hxrd,Si,['z+','y-'],'x+',start=(45,1.69,-0.55,-1.0,1.3,60.,wl),fix=(False,False,False,False,False,False,False),plot=True)
-
-# Following is an example of the output of the summary of the area_detector_calib_hkl function
-#total time needed for fit: 624.51sec
-#fitted parameters: epsilon: 9.9159e-08 (2,['Parameter convergence'])
-#param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength)
-#param: 367.12 349.27 6.8187e-05 6.8405e-05 131.4 2.87 -0.390 -0.061 1.201 318.44 0.8254
-#please check the resulting data (consider setting plot=True)
-#detector rotation axis / primary beam direction (given by user): ['z+', 'y-'] / x+
-#detector pixel directions / distance: z- y+ / 1
-# detector initialization with: init_area('z-','y+',cch1=367.12,cch2=349.27,Nch1=516,Nch2=516, pwidth1=6.8187e-05,pwidth2=6.8405e-05,distance=1.,detrot=-0.390,tiltazimuth=131.4,tilt=2.867)
-#AND ALWAYS USE an (additional) OFFSET of -0.0611deg in the OUTER DETECTOR ANGLE!
+ hkls.append((0, 0, 0))
+ elif imgnr < 139:
+ hkls.append((0, 0, numpy.sqrt(27))) # (3,3,3))
+ else:
+ hkls.append((0, 0, numpy.sqrt(75))) # (5,5,5))
-#param,eps = xu.analysis.area_detector_calib(ang1,ang2,images,['z+','y-'],'x+',start=(45,0,0,0),fix=(False,False,False,False),plot=True,wl=wl)
+# call the fit for the detector parameters.
+# Detector arm rotations and primary beam direction need to be given
+# in total 8 detector parameters + 2 additional parameters for the reference
+# crystal orientation and the wavelength are fitted, however the 4 misalignment
+# parameters of the detector and the 3 other parameters can be fixed.
+# The fixable parameters are detector tilt azimuth, the detector tilt angle,
+# the detector rotation around the primary beam, the outer angle offset, sample
+# tilt, sample tilt azimuth and the x-ray wavelength
+param, eps = xu.analysis.area_detector_calib_hkl(
+ sang, ang1, ang2, images, hkls, hxrd, Si, ['z+', 'y-'], 'x+',
+ start=(45, 1.69, -0.55, -1.0, 1.3, 60., wl),
+ fix=(False, False, False, False, False, False, False),
+ plot=True)
+# Following is an example of the output of the summary of the
+# area_detector_calib_hkl function
+# total time needed for fit: 624.51sec
+# fitted parameters: epsilon: 9.9159e-08 (2,['Parameter convergence'])
+# param:
+# (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,
+# sampletilt,stazimuth,wavelength)
+# param: 367.12 349.27 6.8187e-05 6.8405e-05 131.4 2.87 -0.390 -0.061 1.201
+# 318.44 0.8254
+# please check the resulting data (consider setting plot=True)
+# detector rotation axis / primary beam direction (given by user): ['z+', 'y-']
+# / x+
+# detector pixel directions / distance: z- y+ / 1
+# detector initialization with:
+# init_area('z-', 'y+', cch1=367.12, cch2=349.27, Nch1=516, Nch2=516,
+# pwidth1=6.8187e-05, pwidth2=6.8405e-05, distance=1., detrot=-0.390,
+# tiltazimuth=131.4, tilt=2.867)
+# AND ALWAYS USE an (additional) OFFSET of -0.0611deg in the OUTER
+# DETECTOR ANGLE!
diff --git a/doc/source/example_xu_linear_detector_parameters.py b/doc/source/example_xu_linear_detector_parameters.py
index 03a051b..1ce67e6 100644
--- a/doc/source/example_xu_linear_detector_parameters.py
+++ b/doc/source/example_xu_linear_detector_parameters.py
@@ -1,7 +1,7 @@
"""
-example script to show how the detector parameters
-such as pixel width, center channel and detector tilt
-can be determined for a linear detector.
+example script to show how the detector parameters
+such as pixel width, center channel and detector tilt
+can be determined for a linear detector.
"""
import xrayutilities as xu
@@ -10,14 +10,14 @@ import os
# load any data file with with the detector spectra of a reference scan
# in the primary beam, here I use spectra measured with a Seifert XRD
# diffractometer
-dfile = os.path.join("data","primarybeam_alignment20130403_2_dis350.nja")
+dfile = os.path.join("data", "primarybeam_alignment20130403_2_dis350.nja")
s = xu.io.SeifertScan(dfile)
-ang = s.axispos["T"] # detector angles during the scan
-spectra = s.data[:,:,1] # detector spectra aquired
+ang = s.axispos["T"] # detector angles during the scan
+spectra = s.data[:, :, 1] # detector spectra aquired
# determine detector parameters
# this function accepts some optional arguments to describe the goniometer
# see the API documentation
-pwidth,cch,tilt = xu.analysis.linear_detector_calib(ang,spectra,usetilt=True)
-
+pwidth, cch, tilt = xu.analysis.linear_detector_calib(ang, spectra,
+ usetilt=True)
diff --git a/doc/source/example_xu_read_spec_easy.py b/doc/source/example_xu_read_spec_easy.py
index 4a9308e..209a730 100644
--- a/doc/source/example_xu_read_spec_easy.py
+++ b/doc/source/example_xu_read_spec_easy.py
@@ -13,64 +13,79 @@ import xrayutilities as xu
import os
# global setting for the experiment
-sample = "test" # sample name used also as file name for the data file
-energy = 8042.5 # x-ray energy in eV
-center_ch = 715.9 # center channel of the linear detector
-chpdeg = 345.28 # channels per degree of the linear detector
-roi=[100,1340] # region of interest of the detector
-nchannel = 1500 # number of channels of the detector
+sample = "test" # sample name used also as file name for the data file
+energy = 8042.5 # x-ray energy in eV
+center_ch = 715.9 # center channel of the linear detector
+chpdeg = 345.28 # channels per degree of the linear detector
+roi = [100, 1340] # region of interest of the detector
+nchannel = 1500 # number of channels of the detector
-# intensity normalizer function responsible for count time and absorber correction
-absfun = lambda d: d["detcorr"]/d["psd2"].astype(numpy.float)
-normalizer_detcorr = xu.IntensityNormalizer("MCA",mon="Monitor",time="Seconds",absfun=absfun)
+# intensity normalizer function responsible for count time and absorber
+# correction
+absfun = lambda d: d["detcorr"] / d["psd2"].astype(numpy.float)
+normalizer_detcorr = xu.IntensityNormalizer(
+ "MCA",
+ mon="Monitor",
+ time="Seconds",
+ absfun=absfun)
-# substrate material used for Bragg peak calculation to correct for experimental offsets
+# substrate material used for Bragg peak calculation to correct for
+# experimental offsets
InP = xu.materials.InP
-# initialize experimental class to specify the reference directions of your crystal
+# initialize experimental class to specify the reference directions of your
+# crystal
# 11-2: inplane reference
-# 111: surface normal
-hxrd = xu.HXRD(InP.Q(1,1,-2),InP.Q(1,1,1),en=energy)
+# 111: surface normal
+hxrd = xu.HXRD(InP.Q(1, 1, -2), InP.Q(1, 1, 1), en=energy)
# configure linear detector
# detector direction + parameters need to be given
# mounted along z direction, which corresponds to twotheta
-hxrd.Ang2Q.init_linear('z-',center_ch,nchannel,chpdeg=chpdeg,roi=roi)
+hxrd.Ang2Q.init_linear('z-', center_ch, nchannel, chpdeg=chpdeg, roi=roi)
# read spec file and save to HDF5-file
# since reading is much faster from HDF5 once the data are transformed
-h5file = os.path.join("data",sample+".h5")
-try: s # try if spec file object already exist ("run -i" in ipython)
-except NameError: s = xu.io.SPECFile(sample+".spec",path="data")
-else: s.Update()
+h5file = os.path.join("data", sample + ".h5")
+try:
+ s # try if spec file object already exist ("run -i" in ipython)
+except NameError:
+ s = xu.io.SPECFile(sample + ".spec", path="data")
+else:
+ s.Update()
s.Save2HDF5(h5file)
#################################
# InP (333) reciprocal space map
-omalign = 43.0529 # experimental aligned values
+omalign = 43.0529 # experimental aligned values
ttalign = 86.0733
-[omnominal,dummy,dummy,ttnominal] = hxrd.Q2Ang(InP.Q(3,3,3)) # nominal values of the substrate peak
+[omnominal, dummy, dummy, ttnominal] = hxrd.Q2Ang(
+ InP.Q(3, 3, 3)) # nominal values of the substrate peak
-# read the data from the HDF5 file
-#(scan number:36, names of motors in spec file: omega= sample rocking, gamma = twotheta)
-[om,tt],MAP = xu.io.geth5_scan(h5file,36,'omega','gamma')
+# read the data from the HDF5 file
+# scan number:36, names of motors in spec file: omega= sample rocking, gamma =
+# twotheta
+[om, tt], MAP = xu.io.geth5_scan(h5file, 36, 'omega', 'gamma')
# normalize the intensity values (absorber and count time corrections)
psdraw = normalizer_detcorr(MAP)
# remove unusable detector channels/regions (no averaging of detector channels)
psd = xu.blockAveragePSD(psdraw, 1, roi=roi)
# convert angular coordinates to reciprocal space + correct for offsets
-[qx,qy,qz] = hxrd.Ang2Q.linear(om,tt,delta=[omalign-omnominal, ttalign-ttnominal])
+[qx, qy, qz] = hxrd.Ang2Q.linear(
+ om, tt,
+ delta=[omalign - omnominal, ttalign - ttnominal])
# calculate data on a regular grid of 200x201 points
-gridder = xu.Gridder2D(200,201)
-gridder(qy,qz,psd)
-# maplog function limits the shown dynamic range to 8 orders of magnitude from the maxium
-INT = xu.maplog(gridder.gdata.transpose(),8.,0)
+gridder = xu.Gridder2D(200, 201)
+gridder(qy, qz, psd)
+# maplog function limits the shown dynamic range to 8 orders of magnitude
+# from the maxium
+INT = xu.maplog(gridder.data.T, 8., 0)
# plot the intensity as contour plot using matplotlib
plt.figure()
-cf = plt.contourf(gridder.xaxis, gridder.yaxis,INT,100,extend='min')
+cf = plt.contourf(gridder.xaxis, gridder.yaxis, INT, 100, extend='min')
plt.xlabel(r'$Q_{[11\bar2]}$ ($\AA^{-1}$)')
plt.ylabel(r'$Q_{[\bar1\bar1\bar1]}$ ($\AA^{-1}$)')
cb = plt.colorbar(cf)
diff --git a/doc/source/examples.rst b/doc/source/examples.rst
index 54c7b21..ab4f9df 100644
--- a/doc/source/examples.rst
+++ b/doc/source/examples.rst
@@ -35,18 +35,19 @@ An working example for both methods is given in the following.::
# open spec file or use open SPECfile instance
try: s
except NameError:
- s = xu.io.SPECFile("sample_name.spec",path="./specdir")
+ s = xu.io.SPECFile("sample_name.spec", path="./specdir")
# method (1)
- scan10 = s[9] # Returns a SPECScan class, note 9 because the list starts at 0
- scan10.ReadData()
- scan10data = scan10.data
+ s.scan10.ReadData()
+ scan10data = s.scan10.data
# method (2)
- h5file = os.path.join("h5dir","h5file.h5")
+ h5file = os.path.join("h5dir", "h5file.h5")
s.Save2HDF5(h5file) # save content of SPEC file to HDF5 file
# read data from HDF5 file
- [angle1,angle2],scan10data = xu.io.geth5_scan(h5file,[10], "motorname1", "motorname2")
+ [angle1, angle2], scan10data = xu.io.geth5_scan(h5file, [10],
+ "motorname1",
+ "motorname2")
.. seealso::
@@ -59,14 +60,15 @@ In the following it is shown how to re-parsing the SPEC file for new scans and r
s.Update() # reparse for new scans in open SPECFile instance
# reread data method (1)
- scan10 = s[9] # Returns a SPECScan class
- scan10.ReadData()
- scan10data = scan10.data
+ s.scan10.ReadData()
+ scan10data = s.scan10.data
# reread data method (2)
s.Save2HDF5(h5) # save content of SPEC file to HDF5 file
# read data from HDF5 file
- [angle1,angle2],scan10data = xu.io.geth5_scan(h5file,[10], "motorname1", "motorname2")
+ [angle1, angle2], scan10data = xu.io.geth5_scan(h5file, [10],
+ "motorname1",
+ "motorname2")
Reading EDF files
@@ -80,18 +82,18 @@ EDF files are mostly used to store CCD frames at ESRF recorded from various diff
specfile = "specfile.spec"
h5file = "h5file.h5"
- h5 = tables.openFile(h5file,mode='a')
+ h5 = tables.openFile(h5file, mode='a')
- s = xu.io.SPECFile(specfile,path=specdir)
+ s = xu.io.SPECFile(specfile, path=specdir)
s.Save2HDF5(h5) # save to hdf5 file
# read ccd frames from EDF files
- for i in range(1,1000,1):
+ for i in range(1, 1000, 1):
efile = "edfdir/sample_%04d.edf" %i
- e = xu.io.edf.EDFFile(efile,path=specdir)
+ e = xu.io.edf.EDFFile(efile, path=specdir)
e.ReadData()
- g5 = h5.createGroup(h5.root,"frelon_%04d" %i)
- e.Save2HDF5(h5,group=g5)
+ g5 = h5.createGroup(h5.root, "frelon_%04d" %i)
+ e.Save2HDF5(h5, group=g5)
h5.close()
@@ -123,33 +125,32 @@ Methods for high angle x-ray diffraction experiments. Mostly for experiments per
Si = xu.materials.Si # load material from materials submodule
# initialize experimental class with directions from experiment
- hxrd = xu.HXRD(Si.Q(1,1,-2),Si.Q(1,1,1))
+ hxrd = xu.HXRD(Si.Q(1, 1, -2), Si.Q(1, 1, 1))
# calculate angles of Bragg reflections and print them to the screen
- om,chi,phi,tt = hxrd.Q2Ang(Si.Q(1,1,1))
+ om, chi, phi, tt = hxrd.Q2Ang(Si.Q(1, 1, 1))
print("Si (111)")
- print("om,tt: %8.3f %8.3f" %(om,tt))
- om,chi,phi,tt = hxrd.Q2Ang(Si.Q(2,2,4))
+ print("om,tt: %8.3f %8.3f" % (om, tt))
+ om, chi, phi, tt = hxrd.Q2Ang(Si.Q(2, 2, 4))
print("Si (224)")
- print("om,tt: %8.3f %8.3f" %(om,tt))
+ print("om,tt: %8.3f %8.3f" % (om, tt))
-Note that on line 5 the ``HXRD`` class is initialized without specifying the energy used in the experiment. It will use the default energy stored in the configuration file, which defaults to CuK :math:`\alpha_1`.
+Note that on line 5 the ``HXRD`` class is initialized without specifying the energy used in the experiment. It will use the default energy stored in the configuration file, which defaults to CuK-alpha1.
One could also call::
- hxrd = xu.HXRD(Si.Q(1,1,-2),Si.Q(1,1,1),en=10000) # energy in eV
+ hxrd = xu.HXRD(Si.Q(1, 1, -2), Si.Q(1, 1, 1), en=10000) # energy in eV
to specify the energy explicitly.
The ``HXRD`` class by default describes a four-circle goniometer as described in more detail `here <http://www.certif.com/spec_manual/fourc_4_1.html>`_.
Similar functions exist for other experimental geometries. For grazing incidence diffraction one might use::
- gid = xu.GID(Si.Q(1,-1,0),Si.Q(0,0,1))
+ gid = xu.GID(Si.Q(1, -1, 0), Si.Q(0, 0, 1))
# calculate angles and print them to the screen
- (alphai,azimuth,tt,beta) = gid.Q2Ang(Si.Q(2,-2,0))
- print("azimuth,tt: %8.3f %8.3f" %(azimuth,tt))
+ (alphai, azimuth, tt, beta) = gid.Q2Ang(Si.Q(2, -2, 0))
+ print("azimuth,tt: %8.3f %8.3f" % (azimuth, tt))
-There are two implementations for GID experiments. Both describe 2S+2D diffractometers.
-They differ by the order of the detector circles. One describes a setup as available at ID10B/ESRF.
+There is on implementation of a GID 2S+2D diffractometer. Be sure to check if the order of the detector circles fits your goniometer, otherwise define one yourself!
There exists also a powder diffraction class, which is able to convert powder scans from angular to reciprocal space and furthermore powder scans of materials can be simulated in a very primitive way, which should only be used to get an idea of the peak positions expected from a certain material.
@@ -158,27 +159,29 @@ There exists also a powder diffraction class, which is able to convert powder sc
import xrayutilities as xu
import matplotlib.pyplot as plt
- energy = (2*8048 + 8028)/3. # copper k alpha 1,2
+ energy = (2 * 8048 + 8028) / 3. # copper k alpha 1,2
# creating Indium powder
- In_powder = xu.Powder(xu.materials.In,en=energy)
+ In_powder = xu.Powder(xu.materials.In, en=energy)
# calculating the reflection strength for the powder
In_powder.PowderIntensity()
# convoluting the peaks with a gaussian in q-space
peak_width = 0.01 # in q-space
resolution = 0.0005 # resolution in q-space
- In_th,In_int = In_powder.Convolute(resolution,peak_width)
+ In_th,In_int = In_powder.Convolute(resolution, peak_width)
plt.figure()
plt.xlabel(r"2Theta (deg)"); plt.ylabel(r"Intensity")
# plot the convoluted signal
- plt.plot(In_th*2,In_int/In_int.max(),'k-',label="Indium powder convolution")
+ plt.plot(In_th * 2, In_int / In_int.max(), 'k-',
+ label="Indium powder convolution")
# plot each peak in a bar plot
- plt.bar(In_powder.ang*2, In_powder.data/In_powder.data.max(), width=0.3, bottom=0,
- linewidth=0, color='r',align='center', orientation='vertical',label="Indium bar plot")
+ plt.bar(In_powder.ang * 2, In_powder.data / In_powder.data.max(),
+ width=0.3, bottom=0, linewidth=0, color='r',
+ align='center', orientation='vertical', label="Indium bar plot")
- plt.legend(); plt.set_xlim(15,100); plt.grid()
+ plt.legend(); plt.set_xlim(15, 100); plt.grid()
One can also print the peak positions and other informations of a powder by
@@ -204,6 +207,42 @@ One can also print the peak positions and other informations of a powder by
[-1, -1, -2] 54.4859 3.731 50.75 23.31
....
+Using the ``Gridder`` classes
+-----------------------------
+
+*xrayutilities* provides Gridder classes for 1D, 2D, and 3D data sets. These Gridders map irregular spaced data onto a regular grid.
+This is often needed after transforming data measured at equally spaced angular positions to reciprocal space were their spacing is irregular.
+
+In 1D this process actually equals the calculation of a histogramm.
+Below you find the most basic way of using the Gridder in 2D. Other dimensions work very similar.
+
+The most easiest use (what most user might need) is:
+
+::
+ import xrayutilities as xu # import python package
+ g = xu.Gridder2D(100, 101) # initialize the Gridder object, which will
+ # perform Gridding to a regular grid with 100x101 points
+ #====== load some data here =====
+ g(x, y, data) # call the gridder with the data
+ griddata = g.data # the data attribute contains the gridded data.
+
+_.. note: previously you could use the Gridder's gdata object, which was always an internal buffer and should not be used anymore!
+
+A more complicated example showing also sequential gridding is shown below. You need sequential gridding when you can not load all data at the same time, which is often problematic with 3D data sets. In such cases you need to specify the data range before the first call to the gridder.
+
+::
+ import xrayutilities as xu # import python package
+ g = xu.Gridder2D(100, 101) # initialize the Gridder object
+ g.KeepData(True)
+ g.dataRange(1, 2, 3, 4) # (xgrd_min, xgrd_max, ygrd_min, ygrd_max)
+ #====== load some data here =====
+ g(x, y, data) # call the gridder with the data
+ griddata = g.data # the data attribute contains the so far gridded data.
+
+ #====== load some more data here =====
+ g(x, y, data) # call the gridder with the new data
+ griddata = g.data # the data attribute contains the combined gridded data.
+
Using the ``material`` class
----------------------------
@@ -217,33 +256,39 @@ First defining a new material from scratch is shown. This consists of an lattice
import xrayutilities as xu
- # defining a ZincBlendeLattice with two types of atoms and lattice constant a
- def ZincBlendeLattice(aa,ab,a):
+ # defining a ZincBlendeLattice with two types of atoms
+ # and lattice constant a
+ def ZincBlendeLattice(aa, ab, a):
#create lattice base
lb = xu.materials.LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0])
- lb.append(aa,[0.5,0,0.5])
- lb.append(aa,[0,0.5,0.5])
- lb.append(ab,[0.25,0.25,0.25])
- lb.append(ab,[0.75,0.75,0.25])
- lb.append(ab,[0.75,0.25,0.75])
- lb.append(ab,[0.25,0.75,0.75])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0])
+ lb.append(aa, [0.5, 0, 0.5])
+ lb.append(aa, [0, 0.5, 0.5])
+ lb.append(ab, [0.25, 0.25, 0.25])
+ lb.append(ab, [0.75, 0.75, 0.25])
+ lb.append(ab, [0.75, 0.25, 0.75])
+ lb.append(ab, [0.25, 0.75, 0.75])
#create lattice vectors
- a1 = [a,0,0]
- a2 = [0,a,0]
- a3 = [0,0,a]
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, a]
- l = xu.materials.Lattice(a1,a2,a3,base=lb)
+ l = xu.materials.Lattice(a1, a2, a3, base=lb)
return l
# defining InP, no elastic properties are given,
- # helper functions exist to create the (6,6) elastic tensor for cubic materials
+ # helper functions exist to create the (6, 6) elastic tensor
+ # for cubic materials
atom_In = xu.materials.elements.In
atom_P = xu.materials.elements.P
- elastictensor = xu.materials.CubicElasticTensor(10.11e+10,5.61e+10,4.56e+10)
- InP = xu.materials.Material("InP",ZincBlendeLattice(atom_In, atom_P ,5.8687), elastictensor)
+ elastictensor = xu.materials.CubicElasticTensor(10.11e+10, 5.61e+10,
+ 4.56e+10)
+ InP = xu.materials.Material("InP",
+ ZincBlendeLattice(atom_In, atom_P, 5.8687),
+ elastictensor)
+
InP is of course already included in the xu.materials module and can be loaded by::
@@ -262,23 +307,23 @@ Using the material properties the calculation of the reflection strength of a Br
energy= 8048 # eV
# calculate the structure factor for InAs (111) (222) (333)
- hkllist = [[1,1,1],[2,2,2],[3,3,3]]
+ hkllist = [[1, 1, 1], [2, 2, 2], [3, 3, 3]]
for hkl in hkllist:
qvec = InAs.Q(hkl)
- F = InAs.StructureFactor(qvec,energy)
- print(" |F| = %8.3f" %numpy.abs(F))
+ F = InAs.StructureFactor(qvec, energy)
+ print(" |F| = %8.3f" % numpy.abs(F))
Similar also the energy dependence of the structure factor can be determined::
import matplotlib.pyplot as plt
- energy= numpy.linspace(500,20000,5000) # 500 - 20000 eV
- F = InAs.StructureFactorForEnergy(InAs.Q(1,1,1),energy)
+ energy= numpy.linspace(500, 20000, 5000) # 500 - 20000 eV
+ F = InAs.StructureFactorForEnergy(InAs.Q(1, 1, 1), energy)
plt.figure(); plt.clf()
- plt.plot(energy,F.real,'k-',label='Re(F)')
- plt.plot(energy,F.imag,'r-',label='Imag(F)')
+ plt.plot(energy, F.real, 'k-', label='Re(F)')
+ plt.plot(energy, F.imag, 'r-', label='Imag(F)')
plt.xlabel("Energy (eV)"); plt.ylabel("F"); plt.legend()
@@ -290,13 +335,61 @@ It is also possible to calculate the components of the structure factor of atoms
import numpy
Fe = xu.materials.elements.Fe # iron atom
- Q = numpy.array([0,0,1.9],dtype=numpy.double)
+ Q = numpy.array([0, 0, 1.9], dtype=numpy.double)
en = 10000 # energy in eV
- print "Iron (Fe): E: %9.1f eV" % en
- print "f0: %8.4g" % Fe.f0(numpy.linalg.norm(Q))
- print "f1: %8.4g" % Fe.f1(en)
- print "f2: %8.4g" % Fe.f2(en)
+ print("Iron (Fe): E: %9.1f eV" % en)
+ print("f0: %8.4g" % Fe.f0(numpy.linalg.norm(Q)))
+ print("f1: %8.4g" % Fe.f1(en))
+ print("f2: %8.4g" % Fe.f2(en))
+
+
+Calculation of diffraction angles for a general geometry
+--------------------------------------------------------
+
+Often the restricted predefined geometries are not corresponding to the experimental setup, nevertheless *xrayutilities* is able to calculate the goniometer angles needed to reach a certain reciprocal space position.
+
+For this purpose the goniometer together with the geometric restrictions need to be defined and the q-vector in laboratory reference frame needs to be specified.
+This works for arbitrary goniometer, however, the user is expected to set up bounds to put restrictions to the number of free angles to obtain reproducible results.
+In general only three angles are needed to fit an arbitrary q-vector (2 sample + 1 detector angles or
+1 sample + 2 detector).
+
+The example below shows the necessary code to perform such an angle calculation for a costum defined material with orthorhombic unit cell.
+
+.. code-block:: python
+
+ import xrayutilities as xu
+ import numpy as np
+
+ def Pnma(a, b, c):
+ #create orthorhombic unit cell
+ l = xu.materials.Lattice([a, 0, 0], [0, b, 0], [0, 0, c])
+ return l
+
+ latticeConstants=[5.600, 7.706, 5.3995]
+ SmFeO3 = xu.materials.Material("SmFeO3", Pnma(*latticeConstants))
+ # 2S+2D goniometer
+ qconv=xu.QConversion(('x+', 'z+'), ('z+', 'x+'), (0, 1, 0))
+ # [1,1,0] surface normal
+ hxrd = xu.HXRD(SmFeO3.Q(0, 0, 1), SmFeO3.Q(1, 1, 0), qconv=qconv)
+
+ hkl=(2, 0, 0)
+ q_material = SmFeO3.Q(hkl)
+ q_laboratory = hxrd.Transform(q_material) # transform
+
+ print('SmFeO3: \thkl ', hkl, '\tqvec ', np.round(q_material, 5))
+ print('Lattice plane distance: %.4f' % SmFeO3.planeDistance(hkl))
+
+ #### determine the goniometer angles with the correct geometry restrictions
+ # tell bounds of angles / (min,max) pair or fixed value for all motors
+ # maximum of three free motors! here incidence angle fixed to 5 degree
+ # om, phi, tt, delta
+ bounds = (5, (-180, 180), (-1, 90), (-1, 90))
+ ang,qerror,errcode = xu.Q2AngFit(q_laboratory, hxrd, bounds)
+ print('err %d (%.3g) angles %s' % (errcode, qerror, str(np.round(ang, 5))))
+ # check that qerror is small!!
+ print('sanity check with back-transformation (hkl): ',
+ np.round(hxrd.Ang2HKL(*ang,mat=SmFeO3),5))
User-specific config file
@@ -331,7 +424,8 @@ An example of such a user config file is shown below:
# number of threads to use in parallel sections of the code
nthreads = 1
- # 0: the maximum number of available threads will be used (as returned by omp_get_max_threads())
+ # 0: the maximum number of available threads will be used (as returned by
+ # omp_get_max_threads())
# n: n-threads will be used
@@ -391,12 +485,14 @@ A possible output of this script could be
please check the resulting data (consider setting plot=True)
detector rotation axis / primary beam direction (given by user): ['z+', 'y-'] / x+
detector pixel directions / distance: z- y+ / 1
- detector initialization with: init_area('z-','y+',cch1=140.07,cch2=998.34,Nch1=516,Nch2=516, pwidth1=4.4545e-05,pwidth2=4.4996e-05,distance=1.,detrot=-0.792,tiltazimuth=72.0,tilt=1.543)
+ detector initialization with: init_area('z-', 'y+', cch1=140.07,
+ cch2=998.34, Nch1=516, Nch2=516, pwidth1=4.4545e-05, pwidth2=4.4996e-05,
+ distance=1., detrot=-0.792, tiltazimuth=72.0, tilt=1.543)
AND ALWAYS USE an (additional) OFFSET of -1.9741deg in the OUTER DETECTOR ANGLE!
The output gives the fitted detector parameters and compiles the python code line one needs to use to initialize the detector.
-Important to note is that the outer angle offset which was determined by the fit (-1.9741 degree in the aboves example) is not included in the initialization of the detector parameters BUT needs to be used in every call to the q-conversion function as offset.
+Important to note is that the outer angle offset which was determined by the fit (-1.9741 degree in the aboves example) is not included in the initialization of the detector parameters *but* needs to be used in every call to the q-conversion function as offset.
This step needs to be performed manually by the user!
Area detector (Variant 2)
diff --git a/doc/source/index.rst b/doc/source/index.rst
index 33cdae4..622a5bc 100644
--- a/doc/source/index.rst
+++ b/doc/source/index.rst
@@ -63,11 +63,12 @@ Angle calculation using the material classes
Calculation of angles needed to align Bragg reflections in various diffraction geometries is done using the Materials defined in the :mod:`materials`-package.
This package provides a set of classes to describe crystal lattices and materials.
-Once such a material is properly defined one can calculate its properties, which includes the reciprocal lattice points, optical properties like
+Once such a material is properly defined one can calculate its properties, which includes the reciprocal lattice points, lattice plane distances, optical properties like
the refractive index, the structure factor (including the atomic scattering factor) and the complex polarizability.
These atomic properties are extracted from a database included in *xrayutilities*.
-Using such a material and an experimental class from the :mod:`experiment`-module describing the experimental setup the needed diffraction angles can be calculated for certain coplanar diffraction (high, low incidence), grazing incidence diffraction and also special non-coplanar diffraction geometries.
+Using such a material and an experimental class from the :mod:`experiment`-module, describing the experimental setup, the needed diffraction angles can be calculated for certain coplanar diffraction (high, low incidence), grazing incidence diffraction and also special non-coplanar diffraction geometries.
+In the predefined experimental classes fixed geometries are used. For angle calculation of custom geometries using arbitrary geometries (max. of three free angles) the :mod:`q2ang_fit`-module can be used as described in one of the included example files.
.. _helloworld:
@@ -118,7 +119,7 @@ Detailed instructions
Installing *xrayutilities* is done using Python's distutils
-The package can be installed on Linux, Mac OS X and Microsoft Windows, however it is mostly tested on Linux/Unix platforms.
+The package can be installed on Linux, Mac OS X and Microsoft Windows, however, it is mostly tested on Linux/Unix platforms.
Please inform one of the authors in case the installation fails!
Required third party software
@@ -192,11 +193,12 @@ Notes for installing on Windows
-------------------------------
Since there is no packages manager on Windows the packages need to be installed manual
-(including all the dependecies) or a pre-packed solution needs to be used. We strongly suggest to
-use the `pyhton(x,y) <https://code.google.com/p/pythonxy/>`_ python distribution,
-which includes already all of the needed dependencies for installing *xrayutilities*.
+(including all the dependecies) or a pre-packed solution needs two be used. We strongly suggest to
+use the `Python(x,y) <https://code.google.com/p/pythonxy/>`_ or
+`WinPython <http://winpython.sourceforge.net/>`_ python distributions,
+which include already all of the needed dependencies for installing *xrayutilities*.
-The setup of the environment variables is also done by the python(x,y) installation.
+The setup of the environment variables is also done by the python distributions.
One can proceed with the installation of *xrayutilities* directly!
The easiest way to do this on windows is to use the binaries distributed on the `Python package index <https://pypi.python.org/pypi/xrayutilities>`_, otherwise one can follow the general installation instructions.
Depending on your compiler on Microsoft Windows it might be necessary to perform the building of the Python extension separately and specify the compiler manually.
@@ -206,7 +208,9 @@ This is done by
python setup.py build -c <compiler_name>
-Using Python(x,y) you want to specify "mingw32" as compiler name.
+Using Python(x,y) you want to specify 'mingw32' as compiler name. With the WinPython it
+is recommended to use the MS Visual Studio Express 2008 (which is freely available for download)
+and can also build the code for 64bit Windows. In this case us 'msvc' as compiler name.
In case you want to do it the hard way install all of the following (versions in brackets indicate the tested set of versions by the author (2.3.2012)):
* MinGW (0.4alpha)
@@ -216,7 +220,6 @@ In case you want to do it the hard way install all of the following (versions in
* numexpr (1.4.2) needed for pytables
* pytables (2.3.1)
* matplotlib (1.1.0)
- * ipython (0.12)
It is suggested to add the MinGW binary directory, as well as the Python and Python-scripts directory
to the Path environment variable as described above! Installation is done as described above.
diff --git a/doc/source/index.rst b/doc/source/index.rst~
similarity index 90%
copy from doc/source/index.rst
copy to doc/source/index.rst~
index 33cdae4..81bd576 100644
--- a/doc/source/index.rst
+++ b/doc/source/index.rst~
@@ -63,11 +63,12 @@ Angle calculation using the material classes
Calculation of angles needed to align Bragg reflections in various diffraction geometries is done using the Materials defined in the :mod:`materials`-package.
This package provides a set of classes to describe crystal lattices and materials.
-Once such a material is properly defined one can calculate its properties, which includes the reciprocal lattice points, optical properties like
+Once such a material is properly defined one can calculate its properties, which includes the reciprocal lattice points, lattice plane distances, optical properties like
the refractive index, the structure factor (including the atomic scattering factor) and the complex polarizability.
These atomic properties are extracted from a database included in *xrayutilities*.
-Using such a material and an experimental class from the :mod:`experiment`-module describing the experimental setup the needed diffraction angles can be calculated for certain coplanar diffraction (high, low incidence), grazing incidence diffraction and also special non-coplanar diffraction geometries.
+Using such a material and an experimental class from the :mod:`experiment`-module, describing the experimental setup, the needed diffraction angles can be calculated for certain coplanar diffraction (high, low incidence), grazing incidence diffraction and also special non-coplanar diffraction geometries.
+In the predefined experimental classes fixed geometries are used. For angle calculation of custom geometries using arbitrary geometries (max. of three free angles) the :mod:`q2ang_fit`-module can be used as described in one of the included example files.
.. _helloworld:
@@ -192,11 +193,12 @@ Notes for installing on Windows
-------------------------------
Since there is no packages manager on Windows the packages need to be installed manual
-(including all the dependecies) or a pre-packed solution needs to be used. We strongly suggest to
-use the `pyhton(x,y) <https://code.google.com/p/pythonxy/>`_ python distribution,
-which includes already all of the needed dependencies for installing *xrayutilities*.
+(including all the dependecies) or a pre-packed solution needs two be used. We strongly suggest to
+use the `Python(x,y) <https://code.google.com/p/pythonxy/>`_ or
+`WinPython <http://winpython.sourceforge.net/>`_ python distributions,
+which include already all of the needed dependencies for installing *xrayutilities*.
-The setup of the environment variables is also done by the python(x,y) installation.
+The setup of the environment variables is also done by the python distributions.
One can proceed with the installation of *xrayutilities* directly!
The easiest way to do this on windows is to use the binaries distributed on the `Python package index <https://pypi.python.org/pypi/xrayutilities>`_, otherwise one can follow the general installation instructions.
Depending on your compiler on Microsoft Windows it might be necessary to perform the building of the Python extension separately and specify the compiler manually.
@@ -206,7 +208,9 @@ This is done by
python setup.py build -c <compiler_name>
-Using Python(x,y) you want to specify "mingw32" as compiler name.
+Using Python(x,y) you want to specify 'mingw32' as compiler name. With the WinPython it
+is recommended to use the MS Visual Studio Express 2008 (which is freely available for download)
+and can also build the code for 64bit Windows. In this case us 'msvc' as compiler name.
In case you want to do it the hard way install all of the following (versions in brackets indicate the tested set of versions by the author (2.3.2012)):
* MinGW (0.4alpha)
@@ -216,7 +220,6 @@ In case you want to do it the hard way install all of the following (versions in
* numexpr (1.4.2) needed for pytables
* pytables (2.3.1)
* matplotlib (1.1.0)
- * ipython (0.12)
It is suggested to add the MinGW binary directory, as well as the Python and Python-scripts directory
to the Path environment variable as described above! Installation is done as described above.
diff --git a/doc/source/pics/xu_usage.png b/doc/source/pics/xu_usage.png
index 02dac72..3a491c9 100644
Binary files a/doc/source/pics/xu_usage.png and b/doc/source/pics/xu_usage.png differ
diff --git a/doc/source/pics/xu_usage.svg b/doc/source/pics/xu_usage.svg
index 532b69b..f32f178 100644
--- a/doc/source/pics/xu_usage.svg
+++ b/doc/source/pics/xu_usage.svg
@@ -15,9 +15,9 @@
version="1.1"
inkscape:version="0.48.4 r9939"
sodipodi:docname="xu_usage.svg"
- inkscape:export-filename="/home/dk/devel/xrutils/doc/source/pics/xu_usage.png"
- inkscape:export-xdpi="99.987465"
- inkscape:export-ydpi="99.987465">
+ inkscape:export-filename="/home/dk/devel/xrayutilities/doc/source/pics/xu_usage.png"
+ inkscape:export-xdpi="149.98119"
+ inkscape:export-ydpi="149.98119">
<defs
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diff --git a/doc/source/pics/xu_usage_planning.png b/doc/source/pics/xu_usage_planning.png
index db04a66..f460ca1 100644
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diff --git a/doc/source/pics/xu_usage_planning.svg b/doc/source/pics/xu_usage_planning.svg
index b3e1d45..3035f82 100644
--- a/doc/source/pics/xu_usage_planning.svg
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@@ -15,9 +15,9 @@
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diff --git a/doc/source/xrayutilities.analysis.rst b/doc/source/xrayutilities.analysis.rst
index 22de3cb..e42c932 100644
--- a/doc/source/xrayutilities.analysis.rst
+++ b/doc/source/xrayutilities.analysis.rst
@@ -1,43 +1,46 @@
-analysis Package
-================
+xrayutilities.analysis package
+==============================
-:mod:`analysis` Package
------------------------
+Submodules
+----------
-.. automodule:: xrayutilities.analysis
- :members:
- :undoc-members:
- :show-inheritance:
-
-:mod:`line_cuts` Module
------------------------
+xrayutilities.analysis.line_cuts module
+---------------------------------------
.. automodule:: xrayutilities.analysis.line_cuts
:members:
:undoc-members:
:show-inheritance:
-:mod:`line_cuts3d` Module
--------------------------
+xrayutilities.analysis.line_cuts3d module
+-----------------------------------------
.. automodule:: xrayutilities.analysis.line_cuts3d
:members:
:undoc-members:
:show-inheritance:
-:mod:`misc` Module
-------------------
+xrayutilities.analysis.misc module
+----------------------------------
.. automodule:: xrayutilities.analysis.misc
:members:
:undoc-members:
:show-inheritance:
-:mod:`sample_align` Module
---------------------------
+xrayutilities.analysis.sample_align module
+------------------------------------------
.. automodule:: xrayutilities.analysis.sample_align
:members:
:undoc-members:
:show-inheritance:
+
+Module contents
+---------------
+
+.. automodule:: xrayutilities.analysis
+ :members:
+ :undoc-members:
+ :show-inheritance:
diff --git a/doc/source/xrayutilities.io.rst b/doc/source/xrayutilities.io.rst
index 2583da9..d893f4a 100644
--- a/doc/source/xrayutilities.io.rst
+++ b/doc/source/xrayutilities.io.rst
@@ -1,99 +1,118 @@
-io Package
-==========
+xrayutilities.io package
+========================
-:mod:`io` Package
------------------
+Submodules
+----------
-.. automodule:: xrayutilities.io
+xrayutilities.io.cbf module
+---------------------------
+
+.. automodule:: xrayutilities.io.cbf
:members:
:undoc-members:
:show-inheritance:
-:mod:`cbf` Module
------------------
+xrayutilities.io.desy_tty08 module
+----------------------------------
-.. automodule:: xrayutilities.io.cbf
+.. automodule:: xrayutilities.io.desy_tty08
:members:
:undoc-members:
:show-inheritance:
-:mod:`desy_tty08` Module
-------------------------
+xrayutilities.io.edf module
+---------------------------
-.. automodule:: xrayutilities.io.desy_tty08
+.. automodule:: xrayutilities.io.edf
:members:
:undoc-members:
:show-inheritance:
-:mod:`edf` Module
------------------
+xrayutilities.io.fastscan module
+--------------------------------
-.. automodule:: xrayutilities.io.edf
+.. automodule:: xrayutilities.io.fastscan
:members:
:undoc-members:
:show-inheritance:
-:mod:`helper` Module
---------------------
+xrayutilities.io.helper module
+------------------------------
.. automodule:: xrayutilities.io.helper
:members:
:undoc-members:
:show-inheritance:
-:mod:`imagereader` Module
--------------------------
+xrayutilities.io.imagereader module
+-----------------------------------
.. automodule:: xrayutilities.io.imagereader
:members:
:undoc-members:
:show-inheritance:
-:mod:`panalytical_xml` Module
------------------------------
+xrayutilities.io.panalytical_xml module
+---------------------------------------
.. automodule:: xrayutilities.io.panalytical_xml
:members:
:undoc-members:
:show-inheritance:
-:mod:`radicon` Module
----------------------
+xrayutilities.io.pdcif module
+-----------------------------
+
+.. automodule:: xrayutilities.io.pdcif
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+xrayutilities.io.radicon module
+-------------------------------
.. automodule:: xrayutilities.io.radicon
:members:
:undoc-members:
:show-inheritance:
-:mod:`rotanode_alignment` Module
---------------------------------
+xrayutilities.io.rotanode_alignment module
+------------------------------------------
.. automodule:: xrayutilities.io.rotanode_alignment
:members:
:undoc-members:
:show-inheritance:
-:mod:`seifert` Module
----------------------
+xrayutilities.io.seifert module
+-------------------------------
.. automodule:: xrayutilities.io.seifert
:members:
:undoc-members:
:show-inheritance:
-:mod:`spec` Module
-------------------
+xrayutilities.io.spec module
+----------------------------
.. automodule:: xrayutilities.io.spec
:members:
:undoc-members:
:show-inheritance:
-:mod:`spectra` Module
----------------------
+xrayutilities.io.spectra module
+-------------------------------
.. automodule:: xrayutilities.io.spectra
:members:
:undoc-members:
:show-inheritance:
+
+Module contents
+---------------
+
+.. automodule:: xrayutilities.io
+ :members:
+ :undoc-members:
+ :show-inheritance:
diff --git a/doc/source/xrayutilities.materials.rst b/doc/source/xrayutilities.materials.rst
index 053cb63..b18f20b 100644
--- a/doc/source/xrayutilities.materials.rst
+++ b/doc/source/xrayutilities.materials.rst
@@ -1,75 +1,62 @@
-materials Package
-=================
+xrayutilities.materials package
+===============================
-:mod:`materials` Package
-------------------------
+Submodules
+----------
-.. automodule:: xrayutilities.materials
- :members:
- :undoc-members:
- :show-inheritance:
-
-:mod:`_create_database` Module
-------------------------------
-
-.. automodule:: xrayutilities.materials._create_database
- :members:
- :undoc-members:
- :show-inheritance:
-
-:mod:`_create_database_alt` Module
+xrayutilities.materials.cif module
----------------------------------
-.. automodule:: xrayutilities.materials._create_database_alt
- :members:
- :undoc-members:
- :show-inheritance:
-
-:mod:`cif` Module
------------------
-
.. automodule:: xrayutilities.materials.cif
:members:
:undoc-members:
:show-inheritance:
-:mod:`database` Module
-----------------------
+xrayutilities.materials.database module
+---------------------------------------
.. automodule:: xrayutilities.materials.database
:members:
:undoc-members:
:show-inheritance:
-:mod:`elements` Module
-----------------------
+xrayutilities.materials.elements module
+---------------------------------------
.. automodule:: xrayutilities.materials.elements
:members:
:undoc-members:
:show-inheritance:
-:mod:`lattice` Module
----------------------
+xrayutilities.materials.lattice module
+--------------------------------------
.. automodule:: xrayutilities.materials.lattice
:members:
:undoc-members:
:show-inheritance:
-:mod:`material` Module
-----------------------
+xrayutilities.materials.material module
+---------------------------------------
.. automodule:: xrayutilities.materials.material
:members:
:undoc-members:
:show-inheritance:
-:mod:`predefined_materials` Module
-----------------------------------
+xrayutilities.materials.predefined_materials module
+---------------------------------------------------
.. automodule:: xrayutilities.materials.predefined_materials
:members:
:undoc-members:
:show-inheritance:
+
+Module contents
+---------------
+
+.. automodule:: xrayutilities.materials
+ :members:
+ :undoc-members:
+ :show-inheritance:
diff --git a/doc/source/xrayutilities.math.rst b/doc/source/xrayutilities.math.rst
index 81e0148..56f979f 100644
--- a/doc/source/xrayutilities.math.rst
+++ b/doc/source/xrayutilities.math.rst
@@ -1,43 +1,46 @@
-math Package
-============
+xrayutilities.math package
+==========================
-:mod:`math` Package
--------------------
+Submodules
+----------
-.. automodule:: xrayutilities.math
- :members:
- :undoc-members:
- :show-inheritance:
-
-:mod:`fit` Module
------------------
+xrayutilities.math.fit module
+-----------------------------
.. automodule:: xrayutilities.math.fit
:members:
:undoc-members:
:show-inheritance:
-:mod:`functions` Module
------------------------
+xrayutilities.math.functions module
+-----------------------------------
.. automodule:: xrayutilities.math.functions
:members:
:undoc-members:
:show-inheritance:
-:mod:`transforms` Module
-------------------------
+xrayutilities.math.transforms module
+------------------------------------
.. automodule:: xrayutilities.math.transforms
:members:
:undoc-members:
:show-inheritance:
-:mod:`vector` Module
---------------------
+xrayutilities.math.vector module
+--------------------------------
.. automodule:: xrayutilities.math.vector
:members:
:undoc-members:
:show-inheritance:
+
+Module contents
+---------------
+
+.. automodule:: xrayutilities.math
+ :members:
+ :undoc-members:
+ :show-inheritance:
diff --git a/doc/source/xrayutilities.rst b/doc/source/xrayutilities.rst
index a610bbb..d48baa8 100644
--- a/doc/source/xrayutilities.rst
+++ b/doc/source/xrayutilities.rst
@@ -1,93 +1,104 @@
-xrayutilities Package
+xrayutilities package
=====================
-:mod:`xrayutilities` Package
-----------------------------
+Subpackages
+-----------
-.. automodule:: xrayutilities.__init__
- :members:
- :undoc-members:
- :show-inheritance:
+.. toctree::
-:mod:`config` Module
---------------------
+ xrayutilities.analysis
+ xrayutilities.io
+ xrayutilities.materials
+ xrayutilities.math
+
+Submodules
+----------
+
+xrayutilities.config module
+---------------------------
.. automodule:: xrayutilities.config
:members:
:undoc-members:
:show-inheritance:
-:mod:`exception` Module
------------------------
+xrayutilities.exception module
+------------------------------
.. automodule:: xrayutilities.exception
:members:
:undoc-members:
:show-inheritance:
-:mod:`experiment` Module
-------------------------
+xrayutilities.experiment module
+-------------------------------
.. automodule:: xrayutilities.experiment
:members:
:undoc-members:
:show-inheritance:
-:mod:`gridder` Module
----------------------
+xrayutilities.gridder module
+----------------------------
.. automodule:: xrayutilities.gridder
:members:
:undoc-members:
:show-inheritance:
-:mod:`gridder2d` Module
------------------------
+xrayutilities.gridder2d module
+------------------------------
.. automodule:: xrayutilities.gridder2d
:members:
:undoc-members:
:show-inheritance:
-:mod:`gridder3d` Module
------------------------
+xrayutilities.gridder3d module
+------------------------------
.. automodule:: xrayutilities.gridder3d
:members:
:undoc-members:
:show-inheritance:
-:mod:`normalize` Module
------------------------
+xrayutilities.normalize module
+------------------------------
.. automodule:: xrayutilities.normalize
:members:
:undoc-members:
:show-inheritance:
-:mod:`utilities` Module
------------------------
+xrayutilities.q2ang_fit module
+------------------------------
-.. automodule:: xrayutilities.utilities
+.. automodule:: xrayutilities.q2ang_fit
:members:
:undoc-members:
:show-inheritance:
-:mod:`utilities_noconf` Module
+xrayutilities.utilities module
------------------------------
-.. automodule:: xrayutilities.utilities_noconf
+.. automodule:: xrayutilities.utilities
:members:
:undoc-members:
:show-inheritance:
-Subpackages
------------
+xrayutilities.utilities_noconf module
+-------------------------------------
-.. toctree::
+.. automodule:: xrayutilities.utilities_noconf
+ :members:
+ :undoc-members:
+ :show-inheritance:
- xrayutilities.analysis
- xrayutilities.io
- xrayutilities.materials
- xrayutilities.math
+Module contents
+---------------
+
+.. automodule:: xrayutilities
+ :members:
+ :undoc-members:
+ :show-inheritance:
diff --git a/examples/data/04-003-0996.cif b/examples/data/04-003-0996.cif
new file mode 100644
index 0000000..616c4cc
--- /dev/null
+++ b/examples/data/04-003-0996.cif
@@ -0,0 +1,8060 @@
+data_Sb2_Te3_-_04-003-0996
+#Copyright 2014 International Centre for Diffraction Data. All rights reserved.
+
+_audit_creation_date 2014-09-12
+_audit_creation_method 'Generated by PDF-4+ 2013 software 4.13.0.6'
+
+_chemical_name_systematic 'Antimony Tellurium'
+_chemical_formula_moiety 'Sb2 Te3'
+_chemical_formula_sum 'Sb2 Te3'
+_chemical_formula_weight 626.30
+
+_symmetry_cell_setting Rhombohedral
+_symmetry_space_group_name_H-M R-3m
+_symmetry_Int_Tables_number 166
+
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 x,y,z
+2 -x,-y,-z
+3 -y,x-y,z
+4 y,-x+y,-z
+5 -x+y,-x,z
+6 x-y,x,-z
+7 -y,-x,z
+8 y,x,-z
+9 x,x-y,z
+10 -x,-x+y,-z
+11 -x+y,y,z
+12 x-y,-y,-z
+
+_cell_length_a 4.264(1)
+_cell_length_b 4.264(1)
+_cell_length_c 30.458(7)
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 120
+_cell_volume 479.59
+_cell_formula_units_Z 3
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_occupancy
+Te1 Te 0.0 0.0 0.0 1.4 3 a 1.0
+Te2 Te 0.0 0.0 0.7872 0.5 6 c 1.0
+Sb3 Sb 0.0 0.0 0.3988 0.8 6 c 1.0
+
+_diffrn_radiation_probe X-ray
+loop_
+_diffrn_radiation_wavelength
+_diffrn_radiation_wavelength_wt
+_diffrn_radiation_type
+_diffrn_radiation_wavelength_id
+1.54056 0.67 K\a~1~ 1
+1.54439 0.33 K\a~2~ 2
+
+_pd_instr_geometry 'Bragg-Brentano (Fixed Slit)'
+_pd_meas_scan_method step
+_pd_meas_number_of_points 7986
+_pd_meas_2theta_range_min 0.00239
+_pd_meas_2theta_range_max 159.70239
+_pd_meas_2theta_range_inc 0.02
+
+loop_
+_pd_meas_point_id
+_pd_meas_2theta_scan
+_pd_meas_intensity_total
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diff --git a/examples/data/1216385.cif b/examples/data/1216385.cif
new file mode 100644
index 0000000..19643a9
--- /dev/null
+++ b/examples/data/1216385.cif
@@ -0,0 +1,166 @@
+##############################################################################
+# #
+# Sb-Te # Sb2Te3 # 1216385 #
+# #
+##############################################################################
+# #
+# Pearson's Crystal Data #
+# Crystal Structure Database for Inorganic Compounds (on CD-ROM) #
+# Release 2013/14 #
+# Editors: Pierre Villars and Karin Cenzual #
+# #
+# Copyright (c) ASM International & Material Phases Data System (MPDS), #
+# Switzerland & National Institute for Materials Science (NIMS), Japan, 2013 #
+# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; #
+# post-2001: Copyright (c) ASM International & MPDS) #
+# All rights reserved. #
+# #
+# This copy of Pearson's Crystal Data is licensed to: #
+# X-Ray Group, Faculty of Mathematics and Physics, Site License #
+# #
+##############################################################################
+
+data_1216385
+_audit_creation_date 2014-09-12
+_audit_creation_method
+;
+Pearson's Crystal Data browser
+;
+#_database_code_PCD 1216385
+
+# Entry summary
+
+_chemical_formula_structural Sb2Te3
+_chemical_formula_sum Sb2Te3
+_chemical_name_mineral tellurantimony
+_chemical_compound_source ?
+_chemical_name_structure_type Bi2Te3,hR15,166
+_chemical_formula_weight 626.3
+_chemical_melting_point ?
+
+# Bibliographic data
+
+_publ_section_title
+;
+Phase equilibria in Cu2Te-In2Te3-{Sb/Bi}2Te3 systems and crystal structure of CuIn5Te8 compound
+;
+_journal_coden_ASTM JALCEU
+_journal_name_full 'J. Alloys Compd.'
+_journal_year 2007
+_journal_volume 436
+_journal_page_first 247
+_journal_page_last 251
+_journal_language English
+loop_
+ _publ_author_name
+ _publ_author_address
+'Olekseyuk I.D.'
+;
+Lesya Ukrainka Volyn State University
+Department of General and Inorganic Chemistry
+Lutsk
+Ukraine
+;
+'Zhbankov O.Y.'
+;
+Lesya Ukrainka Volyn State University
+Department of General and Inorganic Chemistry
+Lutsk
+Ukraine
+;
+
+# Standardized crystallographic data
+
+_cell_length_a 4.26
+_cell_length_b 4.26
+_cell_length_c 30.462
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 120
+_cell_volume 478.7
+_cell_formula_units_Z 3
+_symmetry_Int_Tables_number 166
+_symmetry_space_group_name_H-M 'R-3m h'
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+ 2 '-x+y, -x, z'
+ 3 '-x+y, y, z'
+ 4 '-x, -x+y, -z'
+ 5 '-x, -y, -z'
+ 6 '-y, -x, z'
+ 7 '-y, x-y, z'
+ 8 'x, x-y, z'
+ 9 'x-y, -y, -z'
+ 10 'x-y, x, -z'
+ 11 'y, -x+y, -z'
+ 12 'y, x, -z'
+ 13 '2/3+x, 1/3+y, 1/3+z'
+ 14 '2/3-x+y, 1/3-x, 1/3+z'
+ 15 '2/3-x+y, 1/3+y, 1/3+z'
+ 16 '2/3-x, 1/3-x+y, 1/3-z'
+ 17 '2/3-x, 1/3-y, 1/3-z'
+ 18 '2/3-y, 1/3-x, 1/3+z'
+ 19 '2/3-y, 1/3+x-y, 1/3+z'
+ 20 '2/3+x, 1/3+x-y, 1/3+z'
+ 21 '2/3+x-y, 1/3-y, 1/3-z'
+ 22 '2/3+x-y, 1/3+x, 1/3-z'
+ 23 '2/3+y, 1/3-x+y, 1/3-z'
+ 24 '2/3+y, 1/3+x, 1/3-z'
+ 25 '1/3+x, 2/3+y, 2/3+z'
+ 26 '1/3-x+y, 2/3-x, 2/3+z'
+ 27 '1/3-x+y, 2/3+y, 2/3+z'
+ 28 '1/3-x, 2/3-x+y, 2/3-z'
+ 29 '1/3-x, 2/3-y, 2/3-z'
+ 30 '1/3-y, 2/3-x, 2/3+z'
+ 31 '1/3-y, 2/3+x-y, 2/3+z'
+ 32 '1/3+x, 2/3+x-y, 2/3+z'
+ 33 '1/3+x-y, 2/3-y, 2/3-z'
+ 34 '1/3+x-y, 2/3+x, 2/3-z'
+ 35 '1/3+y, 2/3-x+y, 2/3-z'
+ 36 '1/3+y, 2/3+x, 2/3-z'
+
+# Atomic positions taken from type-defining entry
+
+#loop_
+# _atom_type_symbol
+# _atom_type_oxidation_number
+# Te 0
+# Sb 0
+loop_
+ _atom_site_label
+ _atom_site_type_symbol
+ _atom_site_Wyckoff_symbol
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Te1 Te c 6 0 0 0.2097 1
+ Sb1 Sb c 6 0 0 0.40046 1
+ Te2 Te a 3 0 0 0 1
+
+
+_exptl_crystal_colour ?
+_exptl_crystal_density_meas ?
+_cell_measurement_temperature ?
+_cell_measurement_radiation 'X-rays, Cu Ka'
+_cell_measurement_wavelength 1.54185
+_cell_measurement_reflns_used ?
+_diffrn_ambient_temperature ?
+_diffrn_measurement_device ?
+_diffrn_measurement_device_type ?
+_diffrn_radiation_type ?
+_diffrn_reflns_number ?
+_exptl_absorpt_coefficient_mu ?
+_exptl_absorpt_correction_type ?
+_computing_structure_solution ?
+_refine_ls_number_parameters ?
+_refine_ls_number_reflns ?
+_refine_ls_R_factor_all ?
+_refine_ls_wR_factor_all ?
+_computing_structure_refinement ?
+
+# End of data set 1216385
+
diff --git a/examples/data/polefig_Ge113.xrdml b/examples/data/polefig_Ge113.xrdml
deleted file mode 100644
index 8fc331c..0000000
--- a/examples/data/polefig_Ge113.xrdml
+++ /dev/null
@@ -1,4086 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<xrdMeasurements xmlns="http://www.xrdml.com/XRDMeasurement/1.3" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.xrdml.com/XRDMeasurement/1.3 http://www.xrdml.com/XRDMeasurement/1.3/XRDMeasurement.xsd" status="Completed">
- <comment>
- <entry>Configuration=Secondary Mirror configuration, Owner=User-1, Creation date=6/4/2010 10:21:04 AM</entry>
- <entry>Goniometer=PW3050/65 (Theta/2Theta); Minimum step size 2Theta:0.0001; Minimum step size Omega:0.0001</entry>
- <entry>Sample stage=MRD XL Cradle; Minimum step size Phi:0.01; Minimum step size Psi:0.01; Minimum step size X:0.01; Minimum step size Y:0.01; Minimum step size Z:0.001</entry>
- <entry>Diffractometer system=XPERT-PRO</entry>
- <entry>Measurement program=polefig_fine, Owner=Glaser, Creation date=8/24/2012 11:25:45 AM</entry>
- <entry>Fine Calibration Offset for 2Theta = 0.1437 deg</entry>
- </comment>
- <sample type="To be analyzed">
- <id></id>
- <name></name>
- <preparedBy></preparedBy>
- </sample>
- <xrdMeasurement measurementType="Area measurement" status="Completed" measurementStepAxis="Psi" sampleMode="Reflection">
- <comment>
- <entry/>
- </comment>
- <usedWavelength intended="K-Alpha 1">
- <kAlpha1 unit="Angstrom">1.5405980</kAlpha1>
- <kAlpha2 unit="Angstrom">1.5444260</kAlpha2>
- <kBeta unit="Angstrom">1.3922500</kBeta>
- <ratioKAlpha2KAlpha1>0.5000</ratioKAlpha2KAlpha1>
- </usedWavelength>
- <incidentBeamPath>
- <radius unit="mm">420.00</radius>
- <xRayTube id="1010048" name="PW3373/10 Cu LFF DK394719">
- <tension unit="kV">45</tension>
- <current unit="mA">40</current>
- <anodeMaterial>Cu</anodeMaterial>
- <focus type="Line">
- <length unit="mm">12.0</length>
- <width unit="mm">0.4</width>
- <takeOffAngle unit="deg">3.6</takeOffAngle>
- </focus>
- </xRayTube>
- <xRayMirror id="27010001" name="Inc. Beam Cu W/Si (parabolic MRD)" hybrid="false">
- <crystal type="Graded" shape="Parabolic">W/Si</crystal>
- <acceptanceAngle unit="deg">0.8</acceptanceAngle>
- <length unit="mm">60.0</length>
- </xRayMirror>
- <divergenceSlit id="22010004" name="Slit Fixed 1/2°" xsi:type="fixedDivergenceSlitType">
- <distanceToSample unit="mm">320.00</distanceToSample>
- <height unit="mm">0.76</height>
- </divergenceSlit>
- <beamAttenuator id="26010001" name="Ni 0.125 mm automatic" xsi:type="intensitySwitchedBeamAttenuatorType">
- <factor>152.90</factor>
- <material>Ni</material>
- <activateLevel unit="counts per second">500000</activateLevel>
- <deactivateLevel unit="counts per second">400000</deactivateLevel>
- </beamAttenuator>
- </incidentBeamPath>
- <sampleOffset>
- <position axis="2Theta" unit="deg">0.0000</position>
- <position axis="Omega" unit="deg">0.6625</position>
- </sampleOffset>
- <diffractedBeamPath>
- <radius unit="mm">420.00</radius>
- <mask id="22030008" name="Mask Fixed 4 mm">
- <width unit="mm">4.00</width>
- </mask>
- <xRayMirror id="27010004" name="Diffr. Beam Cu W/Si (parabolic MRD)" hybrid="false">
- <crystal type="Graded" shape="Parabolic">W/Si</crystal>
- <acceptanceAngle unit="deg">0.8</acceptanceAngle>
- <length unit="mm">60.0</length>
- </xRayMirror>
- <receivingSlit id="22020009" name="Prog. Rec. Slit">
- <height unit="mm">0.10</height>
- </receivingSlit>
- <detector id="7010011" name="PW3011/20 (Miniprop. large window)" xsi:type="pointDetectorType">
- <phd>
- <lowerLevel unit="%">35.0</lowerLevel>
- <upperLevel unit="%">80.0</upperLevel>
- </phd>
- </detector>
- </diffractedBeamPath>
- <measurementStepAxisCenter>
- <position axis="Psi" unit="deg">45.00</position>
- </measurementStepAxisCenter>
- <scan appendNumber="0" mode="Continuous" scanAxis="Phi" status="Completed">
- <header>
- <startTimeStamp>2012-08-24T11:29:07+02:00</startTimeStamp>
- <endTimeStamp>2012-08-24T12:09:14+02:00</endTimeStamp>
- <author>
- <name>Johannes Kepler Univ</name>
- </author>
- <source>
- <applicationSoftware version="2.2i">X'Pert Data Collector</applicationSoftware>
- <instrumentControlSoftware version="2.1E">XPERT-PRO</instrumentControlSoftware>
- <instrumentID>0000000011071750</instrumentID>
- </source>
- </header>
- <scanAxisCenter>
- <position axis="Phi" unit="deg">0.00</position>
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diff --git a/examples/data/polefig_Ge113.xrdml.bz2 b/examples/data/polefig_Ge113.xrdml.bz2
new file mode 100644
index 0000000..32acdcb
Binary files /dev/null and b/examples/data/polefig_Ge113.xrdml.bz2 differ
diff --git a/examples/data/rsm_1.xrdml b/examples/data/rsm_1.xrdml
deleted file mode 100644
index 7c2fa06..0000000
--- a/examples/data/rsm_1.xrdml
+++ /dev/null
@@ -1,16923 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
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- <entry>Goniometer=PW3050/65 (Theta/2Theta); Minimum step size 2Theta:0.0001; Minimum step size Omega:0.0001</entry>
- <entry>Sample stage=MRD XL Cradle; Minimum step size Phi:0.01; Minimum step size Psi:0.01; Minimum step size X:0.01; Minimum step size Y:0.01; Minimum step size Z:0.001</entry>
- <entry>Diffractometer system=XPERT-PRO</entry>
- <entry>Measurement program=GreenSi_map_2deg2s, Owner=tanja, Creation date=3/19/2012 10:07:21 AM</entry>
- <entry>Fine Calibration Offset for 2Theta = -0.0192 deg</entry>
- <entry>Fine Calibration Offset for Omega = 0.1691 deg</entry>
- <entry>Batch program=Rastelli_XRR_XRD_short_period_sample5, Owner=tanja, Creation date=6/15/2012 3:39:26 PM</entry>
- </comment>
- <sample type="To be analyzed">
- <id></id>
- <name></name>
- <preparedBy></preparedBy>
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- <comment>
- <entry/>
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- <height unit="mm">0.10</height>
- </divergenceSlit>
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diff --git a/examples/data/rsm_1.xrdml.bz2 b/examples/data/rsm_1.xrdml.bz2
new file mode 100644
index 0000000..fd27e22
Binary files /dev/null and b/examples/data/rsm_1.xrdml.bz2 differ
diff --git a/examples/data/rsm_2.xrdml b/examples/data/rsm_2.xrdml
deleted file mode 100644
index f97c3c2..0000000
--- a/examples/data/rsm_2.xrdml
+++ /dev/null
@@ -1,16923 +0,0 @@
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diff --git a/examples/data/rsm_2.xrdml.bz2 b/examples/data/rsm_2.xrdml.bz2
new file mode 100644
index 0000000..36a2596
Binary files /dev/null and b/examples/data/rsm_2.xrdml.bz2 differ
diff --git a/examples/data/rsm_3.xrdml b/examples/data/rsm_3.xrdml
deleted file mode 100644
index 229edbd..0000000
--- a/examples/data/rsm_3.xrdml
+++ /dev/null
@@ -1,16923 +0,0 @@
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- <entry>Sample stage=MRD XL Cradle; Minimum step size Phi:0.01; Minimum step size Psi:0.01; Minimum step size X:0.01; Minimum step size Y:0.01; Minimum step size Z:0.001</entry>
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- <entry>Fine Calibration Offset for Omega = 0.1691 deg</entry>
- <entry>Batch program=Rastelli_XRR_XRD_short_period_sample5, Owner=tanja, Creation date=6/15/2012 3:39:26 PM</entry>
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- <comment>
- <entry/>
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diff --git a/examples/data/rsm_3.xrdml.bz2 b/examples/data/rsm_3.xrdml.bz2
new file mode 100644
index 0000000..9d436c7
Binary files /dev/null and b/examples/data/rsm_3.xrdml.bz2 differ
diff --git a/examples/data/rsm_4.xrdml b/examples/data/rsm_4.xrdml
deleted file mode 100644
index f9ccfce..0000000
--- a/examples/data/rsm_4.xrdml
+++ /dev/null
@@ -1,16923 +0,0 @@
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- <entry>Sample stage=MRD XL Cradle; Minimum step size Phi:0.01; Minimum step size Psi:0.01; Minimum step size X:0.01; Minimum step size Y:0.01; Minimum step size Z:0.001</entry>
- <entry>Diffractometer system=XPERT-PRO</entry>
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- <entry>Fine Calibration Offset for Omega = 0.1691 deg</entry>
- <entry>Batch program=Rastelli_XRR_XRD_short_period_sample5, Owner=tanja, Creation date=6/15/2012 3:39:26 PM</entry>
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- <sample type="To be analyzed">
- <id></id>
- <name></name>
- <preparedBy></preparedBy>
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- <comment>
- <entry/>
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- <monochromator id="23090002" name="Inc. Beam 2xGe220 Cu Asym. (hybrid)" hybrid="true">
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- <k>2</k>
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- <height unit="mm">0.10</height>
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diff --git a/examples/data/rsm_4.xrdml.bz2 b/examples/data/rsm_4.xrdml.bz2
new file mode 100644
index 0000000..45b1871
Binary files /dev/null and b/examples/data/rsm_4.xrdml.bz2 differ
diff --git a/examples/data/rsm_5.xrdml b/examples/data/rsm_5.xrdml
deleted file mode 100644
index 97eb7eb..0000000
--- a/examples/data/rsm_5.xrdml
+++ /dev/null
@@ -1,16923 +0,0 @@
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- <entry>Sample stage=MRD XL Cradle; Minimum step size Phi:0.01; Minimum step size Psi:0.01; Minimum step size X:0.01; Minimum step size Y:0.01; Minimum step size Z:0.001</entry>
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- <entry>Fine Calibration Offset for Omega = 0.1691 deg</entry>
- <entry>Batch program=Rastelli_XRR_XRD_short_period_sample5, Owner=tanja, Creation date=6/15/2012 3:39:26 PM</entry>
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- <name></name>
- <preparedBy></preparedBy>
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- <comment>
- <entry/>
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diff --git a/examples/data/rsm_5.xrdml.bz2 b/examples/data/rsm_5.xrdml.bz2
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index 0000000..06f3dcb
Binary files /dev/null and b/examples/data/rsm_5.xrdml.bz2 differ
diff --git a/examples/data/test.spec b/examples/data/test.spec
deleted file mode 100644
index 0f093f4..0000000
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-
-#S 34 a2scan om 55.76 60.702 gam 68.765 87.216 800 3
-#D Sun Oct 31 14:27:50 2010
-#T 3 (Seconds)
-#P0 0 84.216 60.702 0 0 -2.5e-05 0.038860625 -8.1989063
-#P1 2.2162938 117.1048 6.25e-06 -0.05646 -0.02628 -1 0.223 5e-08
-#P2 10 0 2.2055925 9.4738361 0.40275005 0 0 0
-#P3 -0.2767825 -0.78 -4.275 0.0818125 -1.66 -3.37
-#P4 6.5197495 5.48025 0.7919685 0.2080315 1 -0.2919685
-#P5 11.999999 0.51974975 0.50000042 7.000025 0.12344091 0.076544924 2.3913626 -1.8913773
-#P6 0.49998536 2.14137 0.19998584 0.023447994 3.2985888 0 -13.489999 -27.086797
-#P7 -0.004638672 0.00244053 2950 -1 2.5 0.2 420 0
-#P8 0 5 -0.075 -0.215 4500 6970 50.6 300.7
-#P9 44.500025 2
-#@MCADEV 2
-#@MCA %16C
-#@CHANN 2048 0 2047 1
-#@CALIB 0 1 0
-#@ROI dir2 706 720
-#@ROI refl2 700 720
-#@ROI psd2 1 1500
-#@ROI all2 1 1500
-#@ROI yoneda2 1003 1303
-#N 26
-#L omega gamma Epoch Seconds Ion_m1 Ion_m2 srcur curratt detcorr ratio ACEdet all2 psd2 dir2 refl2 yoneda2 ccdint twago bpmi vpulses tlangm vO2 apdcnt apdtemp Monitor Detector
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-
-#S 35 a2scan om 55.76 60.702 gam 62.765 81.216 800 3
-#D Sun Oct 31 15:27:06 2010
-#T 3 (Seconds)
-#P0 0 87.216 60.702 0 0 -2.5e-05 0.038860625 -8.1989063
-#P1 2.2162938 117.1048 6.25e-06 -0.05646 -0.02628 -1 0.223 5e-08
-#P2 10 0 2.2055925 9.4738361 0.40275005 0 0 0
-#P3 -0.2767825 -0.78 -4.275 0.0818125 -1.66 -3.37
-#P4 6.5197495 5.48025 0.7919685 0.2080315 1 -0.2919685
-#P5 11.999999 0.51974975 0.50000042 7.000025 0.12344091 0.076544924 2.3913626 -1.8913773
-#P6 0.49998536 2.14137 0.19998584 0.023447994 3.2985888 0 -13.489999 -27.086797
-#P7 -0.004638672 0.00244053 2950 -1 2.5 0.2 420 0
-#P8 0 5 -0.075 -0.215 4500 6970 50.6 300.7
-#P9 44.500025 2
-#@MCADEV 2
-#@MCA %16C
-#@CHANN 2048 0 2047 1
-#@CALIB 0 1 0
-#@ROI dir2 706 720
-#@ROI refl2 700 720
-#@ROI psd2 1 1500
-#@ROI all2 1 1500
-#@ROI yoneda2 1003 1303
-#N 26
-#L omega gamma Epoch Seconds Ion_m1 Ion_m2 srcur curratt detcorr ratio ACEdet all2 psd2 dir2 refl2 yoneda2 ccdint twago bpmi vpulses tlangm vO2 apdcnt apdtemp Monitor Detector
-55.76 62.76504 4675312 3 169304 72367 199.40092 0 3676 0.028715385 0 3676 3676 63 82 629 395662 24.700001 6.7065099e-07 2311 850 0.0022997267 0 25.806 128015 2
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-
-#S 36 a2scan om 42.054 44.054 gam 84.0943 88.0943 400 2
-#D Sun Oct 31 16:21:51 2010
-#T 2 (Seconds)
-#P0 0 86.09432 43.054 0 0 -2.5e-05 0.038860625 -8.1989063
-#P1 2.2162938 117.1048 6.25e-06 -0.05646 -0.02628 -1 0.223 5e-08
-#P2 10 0 2.2055925 9.4738361 0.40275005 0 0 0
-#P3 -0.2767825 -0.95 -4.275 0.0818125 -1.66 -3.37
-#P4 6.5197495 5.48025 0.7919685 0.2080315 1 -0.2919685
-#P5 11.999999 0.51974975 0.50000042 7.000025 0.12344091 0.076544924 2.3913626 -1.8913773
-#P6 0.49998536 2.14137 0.19998584 0.023447994 3.2985888 0 -13.489999 -27.086797
-#P7 -0.004638672 0.00244053 2950 -1 2.5 0.2 420 0
-#P8 0 5 -0.075 -0.215 4500 6970 50.6 300.7
-#P9 44.500025 2
-#@MCADEV 2
-#@MCA %16C
-#@CHANN 2048 0 2047 1
-#@CALIB 0 1 0
-#@ROI dir2 706 720
-#@ROI refl2 700 720
-#@ROI psd2 1 1500
-#@ROI all2 1 1500
-#@ROI yoneda2 1003 1303
-#N 26
-#L omega gamma Epoch Seconds Ion_m1 Ion_m2 srcur curratt detcorr ratio ACEdet all2 psd2 dir2 refl2 yoneda2 ccdint twago bpmi vpulses tlangm vO2 apdcnt apdtemp Monitor Detector
-42.054 84.09432 4678584 2 111320 47521 194.52849 1 130616.12 1.5819218 0 30407 30407 1460 1568 1467 395662 24.6 6.624831e-07 17786 850 0.0022997267 0 25.806 82568 0
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- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
-
diff --git a/examples/data/test.spec.bz2 b/examples/data/test.spec.bz2
new file mode 100644
index 0000000..babb7e0
Binary files /dev/null and b/examples/data/test.spec.bz2 differ
diff --git a/examples/xrayutilities_angular2hkl_conversion.py b/examples/xrayutilities_angular2hkl_conversion.py
index 6e87eae..fb9adf2 100644
--- a/examples/xrayutilities_angular2hkl_conversion.py
+++ b/examples/xrayutilities_angular2hkl_conversion.py
@@ -13,7 +13,7 @@
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
-# Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2013,2014 Dominik Kriegner <dominik.kriegner at gmail.com>
"""
@@ -23,10 +23,10 @@ used to convert angles to HKL coordinates of a certain material
The orientation of the crystal is specified by the two directions given to the
HXRD class.
-The same example is shown twice using different goniometer definitions with different
-incidence beam directions. The different definition changes the momentum transfer Q
-(only its orientation), however both yields the same HKL upon back and force conversion
-to angular and HKL-space.
+The same example is shown twice using different goniometer definitions with
+different incidence beam directions. The different definition changes the
+momentum transfer Q (only its orientation), however both yields the same HKL
+upon back and force conversion to angular and HKL-space.
"""
import xrayutilities as xu
@@ -39,36 +39,39 @@ K = 3
L = 1
# define experiment geometry
-hxrd = xu.HXRD(mat.Q(1,1,-2),mat.Q(1,1,1))
+hxrd = xu.HXRD(mat.Q(1, 1, -2), mat.Q(1, 1, 1))
# calculate angles
-[om,dummy1,dummy2,tt] = hxrd.Q2Ang(mat.Q(H,K,L))
+[om, dummy1, dummy2, tt] = hxrd.Q2Ang(mat.Q(H, K, L))
# perform conversion to reciprocal space
-print(hxrd.Transform(mat.Q(H,K,L)))
-print(hxrd.Ang2Q(om,tt))
+print(hxrd.Transform(mat.Q(H, K, L)))
+print(hxrd.Ang2Q(om, tt))
# perform conversion ro HKL coordinates
-if dummy1 !=0 or dummy2!=0:
+if dummy1 != 0 or dummy2 != 0:
print("Geometry not enough for full description -> HKL will be wrong")
-print(hxrd.Ang2HKL(om,tt,mat=mat))
+print(hxrd.Ang2HKL(om, tt, mat=mat))
print("--------------")
# example with custom qconv
-qconv = xu.experiment.QConversion(['z+','x+','y-'],'z+',[1,0,0])
+qconv = xu.experiment.QConversion(['z+', 'x+', 'y-'], 'z+', [1, 0, 0])
# material used in this example
mat = xu.materials.Si
# define experiment geometry
-hxrd = xu.HXRD(mat.Q(1,1,-2),mat.Q(1,1,1),qconv=qconv)
+hxrd = xu.HXRD(mat.Q(1, 1, -2), mat.Q(1, 1, 1), qconv=qconv)
# calculate angles
-[om,chi,phi,tt] = hxrd.Q2Ang(mat.Q(H,K,L))
+# IMPORTANT: the Q2Ang function is not influenced by the qconv argument. A
+# proper calculation of the angles needs the Q2AngFit function described in
+# the example file 'xrayutilities_q2ang_general.py'
+[om, chi, phi, tt] = hxrd.Q2Ang(mat.Q(H, K, L))
# perform conversion to reciprocal space
-print(hxrd.Transform(mat.Q(H,K,L)))
-print(hxrd.Ang2Q(om,chi,phi,tt))
+print(hxrd.Transform(mat.Q(H, K, L)))
+print(hxrd.Ang2Q(om, chi, phi, tt))
# perform conversion ro HKL coordinates
-print(hxrd.Ang2HKL(om,chi,phi,tt,mat=mat))
+print(hxrd.Ang2HKL(om, chi, phi, tt, mat=mat))
diff --git a/examples/xrayutilities_ccd_parameter.py b/examples/xrayutilities_ccd_parameter.py
index e890626..259cbb3 100644
--- a/examples/xrayutilities_ccd_parameter.py
+++ b/examples/xrayutilities_ccd_parameter.py
@@ -18,13 +18,15 @@
import xrayutilities as xu
import os
-en=10300.0 #eV
-datadir = os.path.join("data","wire_") # data path for CCD files
-filetmp = os.path.join(datadir,"wire_12_%05d.edf.gz") # template for the CCD file names
+en = 10300.0 # eV
+datadir = os.path.join("data", "wire_") # data path for CCD files
+# template for the CCD file names
+filetmp = os.path.join(datadir, "wire_12_%05d.edf.gz")
-## manually selected images
+# manually selected images
# select images which have the primary beam fully on the CCD
-imagenrs = [2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33]
+imagenrs = [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19,
+ 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33]
images = []
ang1 = []
@@ -32,7 +34,7 @@ ang2 = []
# read images and angular positions from the data file
for imgnr in imagenrs:
- filename = filetmp%imgnr
+ filename = filetmp % imgnr
edf = xu.io.EDFFile(filename)
images.append(edf.data)
ang1.append(float(edf.header['ESRF_ID01_PSIC_NANO_NU']))
@@ -41,7 +43,8 @@ for imgnr in imagenrs:
# ang1.append(edf.motors['nu'])
# ang2.append(edf.motors['del'])
-# call the fit for the detector parameters
-# detector arm rotations and primary beam direction need to be given
-param,eps = xu.analysis.sample_align.area_detector_calib(ang1,ang2,images,['z+','y-'],'x+',start=(45,0,-0.7,0),fix=(False,False,False,False),wl=xu.lam2en(en))
-
+# call the fit for the detector parameters
+# detector arm rotations and primary beam direction need to be given
+param, eps = xu.analysis.sample_align.area_detector_calib(
+ ang1, ang2, images, ['z+', 'y-'], 'x+', start=(45, 0, -0.7, 0),
+ fix=(False, False, False, False), wl=xu.en2lam(en))
diff --git a/examples/xrayutilities_components_of_the_structure_factor.py b/examples/xrayutilities_components_of_the_structure_factor.py
index 9434c2f..22a7c5a 100644
--- a/examples/xrayutilities_components_of_the_structure_factor.py
+++ b/examples/xrayutilities_components_of_the_structure_factor.py
@@ -19,9 +19,9 @@
import xrayutilities as xu
import numpy
-Fe = xu.materials.elements.Fe # iron atom
-Q = numpy.array([0,0,1.9],dtype=numpy.double)
-en = 10000 # energy in eV
+Fe = xu.materials.elements.Fe # iron atom
+Q = numpy.array([0, 0, 1.9], dtype=numpy.double)
+en = 10000 # energy in eV
print("Iron (Fe): E: %9.1f eV" % en)
print("f0: %8.4g" % Fe.f0(numpy.linalg.norm(Q)))
diff --git a/examples/xrayutilities_define_material.py b/examples/xrayutilities_define_material.py
index 404a072..247e8b2 100644
--- a/examples/xrayutilities_define_material.py
+++ b/examples/xrayutilities_define_material.py
@@ -18,29 +18,34 @@
import xrayutilities as xu
import numpy
-# defining a ZincBlendeLattice with two types of atoms and lattice constant a
-def ZincBlendeLattice(aa,ab,a):
- #create lattice base
+# defining a ZincBlendeLattice with two types of atoms and lattice constant 'a'
+
+
+def ZincBlendeLattice(aa, ab, a):
+ # create lattice base
lb = xu.materials.LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0])
- lb.append(aa,[0.5,0,0.5])
- lb.append(aa,[0,0.5,0.5])
- lb.append(ab,[0.25,0.25,0.25])
- lb.append(ab,[0.75,0.75,0.25])
- lb.append(ab,[0.75,0.25,0.75])
- lb.append(ab,[0.25,0.75,0.75])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0])
+ lb.append(aa, [0.5, 0, 0.5])
+ lb.append(aa, [0, 0.5, 0.5])
+ lb.append(ab, [0.25, 0.25, 0.25])
+ lb.append(ab, [0.75, 0.75, 0.25])
+ lb.append(ab, [0.75, 0.25, 0.75])
+ lb.append(ab, [0.25, 0.75, 0.75])
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,a,0]
- a3 = [0,0,a]
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, a]
- l = xu.materials.Lattice(a1,a2,a3,base=lb)
+ l = xu.materials.Lattice(a1, a2, a3, base=lb)
return l
# defining InP, no elastic properties are given,
# helper functions exist to create the (6,6) elastic tensor for cubic materials
-InP = xu.materials.Material("InP",ZincBlendeLattice(xu.materials.elements.In, xu.materials.elements.P,5.8687), numpy.zeros((6,6),dtype=numpy.double))
+# which can be given as optional argument to the material class
+InP = xu.materials.Material("InP",
+ ZincBlendeLattice(xu.materials.elements.In,
+ xu.materials.elements.P, 5.8687))
# InP is of course already included in the xu.materials module
print(InP)
diff --git a/examples/xrayutilities_energy_dependent_structure_factor.py b/examples/xrayutilities_energy_dependent_structure_factor.py
index 1e741ad..e6565d2 100644
--- a/examples/xrayutilities_energy_dependent_structure_factor.py
+++ b/examples/xrayutilities_energy_dependent_structure_factor.py
@@ -21,11 +21,14 @@ import matplotlib.pyplot as plt
# defining material and experimental setup
InAs = xu.materials.InAs
-energy= numpy.linspace(500,20000,5000) # 500 - 20000 eV
+energy = numpy.linspace(500, 20000, 5000) # 500 - 20000 eV
-F = InAs.StructureFactorForEnergy(InAs.Q(1,1,1),energy)
+F = InAs.StructureFactorForEnergy(InAs.Q(1, 1, 1), energy)
-plt.figure(); plt.clf()
-plt.plot(energy,F.real,'k-',label='Re(F)')
-plt.plot(energy,F.imag,'r-',label='Imag(F)')
-plt.xlabel("Energy (eV)"); plt.ylabel("F"); plt.legend()
+plt.figure()
+plt.clf()
+plt.plot(energy, F.real, 'k-', label='Re(F)')
+plt.plot(energy, F.imag, 'r-', label='Imag(F)')
+plt.xlabel("Energy (eV)")
+plt.ylabel("F")
+plt.legend()
diff --git a/examples/xrayutilities_example_plot_3D_ESRF_ID01.py b/examples/xrayutilities_example_plot_3D_ESRF_ID01.py
index d4b99fd..5f57230 100644
--- a/examples/xrayutilities_example_plot_3D_ESRF_ID01.py
+++ b/examples/xrayutilities_example_plot_3D_ESRF_ID01.py
@@ -24,63 +24,68 @@ import matplotlib.pyplot as plt
import os
import xrayutilities_id01_functions as id01
-home = "DATADIR" # data path (root)
-datadir = os.path.join(home,"FOLDERNAME") # data path for CCD/Maxipix files
-specdir = home # location of spec file
+home = "DATADIR" # data path (root)
+datadir = os.path.join(home, "FOLDERNAME") # data path for CCD/Maxipix files
+specdir = home # location of spec file
-sample = "SAMPLENAME" # sample name -> used as spec file name
-ccdfiletmp = os.path.join(datadir,"CCDNAME_12_%05d.edf.gz") # template for the CCD file names
+sample = "SAMPLENAME" # sample name -> used as spec file name
+# template for the CCD file names
+ccdfiletmp = os.path.join(datadir, "CCDNAME_12_%05d.edf.gz")
-h5file = os.path.join(specdir,sample+".h5")
-#read spec file and save to HDF5 (needs to be done only once)
-try: s
-except NameError: s = xu.io.SPECFile(sample+".spec",path=specdir)
-else: s.Update() # in ipython run with: "run -i script" to just update the spec file and parse for new scans only
+h5file = os.path.join(specdir, sample + ".h5")
+# read spec file and save to HDF5 (needs to be done only once)
+try:
+ s
+except NameError:
+ s = xu.io.SPECFile(sample + ".spec", path=specdir)
+else:
+ # in ipython run with: "run -i script" to just update the spec file and
+ # parse for new scans only
+ s.Update()
s.Save2HDF5(h5file)
# number of points to be used during the gridding
-nx, ny, nz = 200,201,202
+nx, ny, nz = 200, 201, 202
-qx,qy,qz,gint,gridder = id01.gridmap(h5file,SCANNR,ccdfiletmp,nx,ny,nz)
+qx, qy, qz, gint, gridder = id01.gridmap(
+ h5file, SCANNR, ccdfiletmp, nx, ny, nz)
-#################################################
+# ################################################
# for a 3D plot using python function i sugggest
# to use mayavi's mlab package. the basic usage
-# is shown below. otherwise have a look at the
-# file xrayutilities_export_data2vtk.py in order learn
-# how you can get your data to a vtk file for further
+# is shown below. otherwise have a look at the
+# file xrayutilities_export_data2vtk.py in order learn
+# how you can get your data to a vtk file for further
# processing.
-######
-## one of the following import statements is needed
-## depending on the system/distribution you use
-#from mayavi import mlab
-#from enthough.mayavi import mlab
-## plot 3D map using mayavi mlab
-#QX,QY,QZ = numpy.mgrid[qx.min():qx.max():1j*nx,qy.min():qy.max():1j*ny,qz.min():qz.max():1j*nz]
-#INT = xu.maplog(gint,4.5,0)
-#mlab.figure()
-#mlab.contour3d(QX,QY,QZ,INT,contours=15,opacity=0.5)
-#mlab.colorbar(title="log(int)",orientation="vertical")
-#mlab.axes(nb_labels=5,xlabel='Qx',ylabel='Qy',zlabel='Qz')
-##mlab.close(all=True)
+# #####
+# one of the following import statements is needed
+# depending on the system/distribution you use
+# from mayavi import mlab
+# from enthough.mayavi import mlab
+# plot 3D map using mayavi mlab
+# QX,QY,QZ = numpy.mgrid[qx.min():qx.max():1j * nx,
+# qy.min():qy.max():1j * ny,
+# qz.min():qz.max():1j*nz]
+# INT = xu.maplog(gint,4.5,0)
+# mlab.figure()
+# mlab.contour3d(QX, QY, QZ, INT, contours=15, opacity=0.5)
+# mlab.colorbar(title="log(int)", orientation="vertical")
+# mlab.axes(nb_labels=5, xlabel='Qx', ylabel='Qy', zlabel='Qz')
+# mlab.close(all=True)
############################################
# plot 2D sums using matplotlib
plt.figure()
-plt.contourf(qx,qy,xu.maplog(gint.sum(axis=2),2.8,1.5).T,50)
+plt.contourf(qx, qy, xu.maplog(gint.sum(axis=2), 2.8, 1.5).T, 50)
plt.xlabel(r"QX ($1/\AA$)")
plt.ylabel(r"QY ($1/\AA$)")
plt.colorbar()
-#plt.savefig(os.path.join("pics","filename.png"))
+# plt.savefig(os.path.join("pics","filename.png"))
# plot 2D slice using matplotlib
plt.figure()
-plt.contourf(qx,qy,xu.maplog(gint[:,:,81:89].sum(axis=2),3.75,0).T,50)
+plt.contourf(qx, qy, xu.maplog(gint[:, :, 81:89].sum(axis=2), 3.75, 0).T, 50)
plt.xlabel(r"QX ($1/\AA$)")
plt.ylabel(r"QY ($1/\AA$)")
plt.colorbar()
-
-
-
-
diff --git a/examples/xrayutilities_experiment_Powder_example_Iron.py b/examples/xrayutilities_experiment_Powder_example_Iron.py
index d7a21aa..c2bd267 100644
--- a/examples/xrayutilities_experiment_Powder_example_Iron.py
+++ b/examples/xrayutilities_experiment_Powder_example_Iron.py
@@ -17,32 +17,31 @@
import xrayutilities as xu
import numpy
-#import matplotlib.pyplot as plt
+# import matplotlib.pyplot as plt
-#en = (2*8048 + 8028)/3.
+# en = (2*8048 + 8028)/3.
en = 'CuKa1'
-peak_width = 2*numpy.pi/100.
-resolution = peak_width/10.
+peak_width = 2 * numpy.pi / 100.
+resolution = peak_width / 10.
# create Fe BCC with a=2.87Angstrom
-FeBCC = xu.materials.Material("Fe", xu.materials.BCCLattice(xu.materials.elements.Fe,2.87))
+FeBCC = xu.materials.Material(
+ "Fe", xu.materials.BCCLattice(xu.materials.elements.Fe, 2.87))
print("Creating Fe powder ...")
-Fe_powder = xu.Powder(FeBCC,en=en)
+Fe_powder = xu.Powder(FeBCC, en=en)
Fe_powder.PowderIntensity()
-Fe_th,Fe_int = Fe_powder.Convolute(resolution,peak_width)
+Fe_th, Fe_int = Fe_powder.Convolute(resolution, peak_width)
print(Fe_powder)
-#plt.figure(1)
-#plt.clf()
-#ax1 = plt.subplot(111)
-#plt.xlabel(r"$2\theta$ (deg)")
-#plt.ylabel(r"Intensity")
-##plt.semilogy(Fe_th*2,Fe_int/Fe_int.max(),'k-',linewidth=2.)
-#plt.plot(Fe_th*2,Fe_int/Fe_int.max(),'k-',linewidth=2.)
-#ax1.set_xlim(0,160)
-#ax1.set_ylim(0.001,1.2)
-#plt.grid()
-
-
+# plt.figure(1)
+# plt.clf()
+# ax1 = plt.subplot(111)
+# plt.xlabel(r"$2\theta$ (deg)")
+# plt.ylabel(r"Intensity")
+# plt.semilogy(Fe_th*2,Fe_int/Fe_int.max(),'k-',linewidth=2.)
+# plt.plot(Fe_th*2,Fe_int/Fe_int.max(),'k-',linewidth=2.)
+# ax1.set_xlim(0,160)
+# ax1.set_ylim(0.001,1.2)
+# plt.grid()
diff --git a/examples/xrayutilities_experiment_Powder_signal_calculation.py b/examples/xrayutilities_experiment_Powder_signal_calculation.py
index 8e35557..160d4a0 100644
--- a/examples/xrayutilities_experiment_Powder_signal_calculation.py
+++ b/examples/xrayutilities_experiment_Powder_signal_calculation.py
@@ -18,24 +18,31 @@
import xrayutilities as xu
import matplotlib.pyplot as plt
-energy = (2*8048 + 8028)/3. # copper k alpha 1,2
+energy = 'CuKa12' # copper k alpha 1,2 mixture
# creating Indium powder
-In_powder = xu.Powder(xu.materials.In,en=energy)
+In_powder = xu.Powder(xu.materials.In, en=energy)
# calculating the reflection strength for the powder
In_powder.PowderIntensity()
# convoluting the peaks with a gaussian in q-space
-peak_width = 0.01 # in q-space
-resolution = 0.0005 # resolution in q-space
-In_th,In_int = In_powder.Convolute(resolution,peak_width)
+peak_width = 0.01 # in q-space
+resolution = 0.0005 # resolution in q-space
+In_th, In_int = In_powder.Convolute(resolution, peak_width)
-plt.figure(); plt.clf()
+plt.figure()
+plt.clf()
ax1 = plt.subplot(111)
-plt.xlabel(r"2Theta (deg)"); plt.ylabel(r"Intensity")
+plt.xlabel(r"2Theta (deg)")
+plt.ylabel(r"Intensity")
# plot the convoluted signal
-plt.plot(In_th*2,In_int/In_int.max(),'k-',label="Indium powder convolution")
+plt.plot(In_th * 2, In_int / In_int.max(), 'k-',
+ label="Indium powder convolution")
# plot each peak in a bar plot
-plt.bar(In_powder.ang*2, In_powder.data/In_powder.data.max(), width=0.3, bottom=0, linewidth=0, color='r',align='center', orientation='vertical',label="Indium powder bar plot")
+plt.bar(In_powder.ang * 2, In_powder.data / In_powder.data.max(),
+ width=0.3, bottom=0, linewidth=0, color='r', align='center',
+ orientation='vertical', label="Indium powder bar plot")
-plt.legend(); ax1.set_xlim(15,100); plt.grid()
+plt.legend()
+ax1.set_xlim(15, 100)
+plt.grid()
diff --git a/examples/xrayutilities_experiment_angle_calculation.py b/examples/xrayutilities_experiment_angle_calculation.py
index 11eca8f..41b1234 100644
--- a/examples/xrayutilities_experiment_angle_calculation.py
+++ b/examples/xrayutilities_experiment_angle_calculation.py
@@ -21,30 +21,34 @@ import numpy
Si = xu.materials.Si # load material from materials submodule
# initialize experimental class with directions from experiment
-exp = xu.HXRD(Si.Q(1,1,-2),Si.Q(1,1,1))
+exp = xu.HXRD(Si.Q(1, 1, -2), Si.Q(1, 1, 1))
# calculate angles and print them to the screen
-angs = exp.Q2Ang(Si.Q(1,1,1))
-print(("|F000|: %8.3f" %(numpy.abs(Si.StructureFactor(Si.Q(0,0,0),exp.energy)))))
+angs = exp.Q2Ang(Si.Q(1, 1, 1))
+print("|F000|: %8.3f"
+ % (numpy.abs(Si.StructureFactor(Si.Q(0, 0, 0), exp.energy))))
print("Si (111)")
-print(("phi:%8.4f" %angs[2]))
-print(("om: %8.4f" %angs[0]))
-print(("tt: %8.4f" %angs[3]))
-print(("|F|: %8.3f" %(numpy.abs(Si.StructureFactor(Si.Q(1,1,1),exp.energy)))))
+print("phi:%8.4f" % angs[2])
+print("om: %8.4f" % angs[0])
+print("tt: %8.4f" % angs[3])
+print("|F|: %8.3f"
+ % (numpy.abs(Si.StructureFactor(Si.Q(1, 1, 1), exp.energy))))
-angs = exp.Q2Ang(Si.Q(2,2,4))
+angs = exp.Q2Ang(Si.Q(2, 2, 4))
print("Si (224)")
-print("phi:%8.4f" %angs[2])
-print("om: %8.4f" %angs[0])
-print("tt: %8.4f" %angs[3])
-print("|F|: %8.3f" %(numpy.abs(Si.StructureFactor(Si.Q(2,2,4),exp.energy))))
+print("phi:%8.4f" % angs[2])
+print("om: %8.4f" % angs[0])
+print("tt: %8.4f" % angs[3])
+print("|F|: %8.3f"
+ % (numpy.abs(Si.StructureFactor(Si.Q(2, 2, 4), exp.energy))))
-angs = exp.Q2Ang(Si.Q(3,3,1))
+angs = exp.Q2Ang(Si.Q(3, 3, 1))
print("Si (331)")
-print("phi:%8.4f" %angs[2])
-print("om: %8.4f" %angs[0])
-print("tt: %8.4f" %angs[3])
-print("|F|: %8.3f" %(numpy.abs(Si.StructureFactor(Si.Q(3,3,1),exp.energy))))
+print("phi:%8.4f" % angs[2])
+print("om: %8.4f" % angs[0])
+print("tt: %8.4f" % angs[3])
+print("|F|: %8.3f"
+ % (numpy.abs(Si.StructureFactor(Si.Q(3, 3, 1), exp.energy))))
diff --git a/examples/xrayutilities_experiment_kappa.py b/examples/xrayutilities_experiment_kappa.py
index f064588..036eee4 100644
--- a/examples/xrayutilities_experiment_kappa.py
+++ b/examples/xrayutilities_experiment_kappa.py
@@ -26,19 +26,21 @@ xu.config.KAPPA_ANGLE = -60
# kappa goniometer as shown in
# http://en.wikipedia.org/wiki/File:Kappa_goniometer_animation.ogg
-qconv = xu.experiment.QConversion(['z+','k+','z+'],['z+'],(1,0,0))
+qconv = xu.experiment.QConversion(['z+', 'k+', 'z+'], ['z+'], (1, 0, 0))
print qconv
-print("angles: 0,0,0,90")
-(qx,qy,qz) = qconv(0,0,0,90)
-print("Q= %6.3f %6.3f %6.3f (Abs: %6.3f)" %(qx,qy,qz,numpy.linalg.norm((qx,qy,qz))))
+print("angles: 0, 0, 0, 90")
+(qx, qy, qz) = qconv(0, 0, 0, 90)
+print("Q= %6.3f %6.3f %6.3f (Abs: %6.3f)"
+ % (qx, qy, qz, numpy.linalg.norm((qx, qy, qz))))
-print("angles: 90,0,0,90")
-(qx,qy,qz) = qconv(90,0,0,90)
-print("Q= %6.3f %6.3f %6.3f (Abs: %6.3f)" %(qx,qy,qz,numpy.linalg.norm((qx,qy,qz))))
-
-print("angles: 0,90,0,90")
-(qx,qy,qz) = qconv(0,90,0,90)
-print("Q= %6.3f %6.3f %6.3f (Abs: %6.3f)" %(qx,qy,qz,numpy.linalg.norm((qx,qy,qz))))
+print("angles: 90, 0, 0, 90")
+(qx, qy, qz) = qconv(90, 0, 0, 90)
+print("Q= %6.3f %6.3f %6.3f (Abs: %6.3f)"
+ % (qx, qy, qz, numpy.linalg.norm((qx, qy, qz))))
+print("angles: 0, 90, 0, 90")
+(qx, qy, qz) = qconv(0, 90, 0, 90)
+print("Q= %6.3f %6.3f %6.3f (Abs: %6.3f)"
+ % (qx, qy, qz, numpy.linalg.norm((qx, qy, qz))))
diff --git a/examples/xrayutilities_export_data2vtk.py b/examples/xrayutilities_export_data2vtk.py
index b33436a..d9ea013 100644
--- a/examples/xrayutilities_export_data2vtk.py
+++ b/examples/xrayutilities_export_data2vtk.py
@@ -24,55 +24,59 @@ from vtk.util import numpy_support
import os
import xrayutilities_id01_functions as id01
-home = "DATADIR" # data path (root)
-datadir = os.path.join(home,"FOLDERNAME") # data path for CCD/Maxipix files
-specdir = home # location of spec file
+home = "DATADIR" # data path (root)
+datadir = os.path.join(home, "FOLDERNAME") # data path for CCD/Maxipix files
+specdir = home # location of spec file
-sample = "SAMPLENAME" # sample name -> used as spec file name
-ccdfiletmp = os.path.join(datadir,"CCDFILENAME_%04d.edf.gz") # template for the CCD file names
+sample = "SAMPLENAME" # sample name -> used as spec file name
+# template for the CCD file names
+ccdfiletmp = os.path.join(datadir, "CCDFILENAME_%04d.edf.gz")
-h5file = os.path.join(specdir,sample+".h5")
-##read spec file and save to HDF5 (needs to be done only once)
-#try: s
-#except NameError: s = xu.io.SPECFile(sample+".spec",path=specdir)
-#else: s.Update() # in ipython run with: "run -i script" to just update the spec file and parse for new scans only
-#s.Save2HDF5(h5file)
+h5file = os.path.join(specdir, sample + ".h5")
+# read spec file and save to HDF5 (needs to be done only once)
+# try: s
+# except NameError: s = xu.io.SPECFile(sample+".spec",path=specdir)
+# else:
+# s.Update()
+# s.Save2HDF5(h5file)
+# in ipython run with: "run -i script" to just update the spec file and parse
+# for new scans only
# number of points to be used during the gridding
-nx, ny, nz = 100,101,102
+nx, ny, nz = 100, 101, 102
# read and grid data with helper function
-qx,qy,qz,gint,gridder = id01.gridmap(h5file,SCANNR,ccdfiletmp,nx,ny,nz)
+qx, qy, qz, gint, gridder = id01.gridmap(h5file, SCANNR, ccdfiletmp,
+ nx, ny, nz)
# prepare data for export to VTK image file
-INT = xu.maplog(gint,3.0,0)
+INT = xu.maplog(gint, 3.0, 0)
qx0 = qx.min()
-dqx = (qx.max()-qx.min())/nx
+dqx = (qx.max() - qx.min()) / nx
qy0 = qy.min()
-dqy = (qy.max()-qy.min())/ny
+dqy = (qy.max() - qy.min()) / ny
qz0 = qz.min()
-dqz = (qz.max()-qz.min())/nz
+dqz = (qz.max() - qz.min()) / nz
INT = numpy.transpose(INT).reshape((INT.size))
data_array = numpy_support.numpy_to_vtk(INT)
image_data = vtk.vtkImageData()
image_data.SetNumberOfScalarComponents(1)
-image_data.SetOrigin(qx0,qy0,qz0)
-image_data.SetSpacing(dqx,dqy,dqz)
-image_data.SetExtent(0,nx-1,0,ny-1,0,nz-1)
+image_data.SetOrigin(qx0, qy0, qz0)
+image_data.SetSpacing(dqx, dqy, dqz)
+image_data.SetExtent(0, nx - 1, 0, ny - 1, 0, nz - 1)
image_data.SetScalarTypeToDouble()
pd = image_data.GetPointData()
pd.SetScalars(data_array)
# export data to file
-writer= vtk.vtkXMLImageDataWriter()
+writer = vtk.vtkXMLImageDataWriter()
writer.SetFileName("output.vti")
writer.SetInput(image_data)
writer.Write()
-
diff --git a/examples/xrayutilities_hotpixelkill_variant.py b/examples/xrayutilities_hotpixelkill_variant.py
index cd850d4..e36a988 100644
--- a/examples/xrayutilities_hotpixelkill_variant.py
+++ b/examples/xrayutilities_hotpixelkill_variant.py
@@ -17,10 +17,14 @@
# Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
"""
-The function below is a modification of the hotpixelkill function included
-in the xrayutilities_id01_functions.py file.
+The function below is a modification of the hotpixelkill function included in
+the xrayutilities_id01_functions.py file.
-Instead of manually specifying the list of hot pixel they are automatically determined from a series of dark images. The idea is as follows: If in the average data of several dark images (no intentional x-ray radiations during acquisition) a signal above a certain threshold remains it is expected to arise from a hot pixel and such pixels should be removed to avoid spikes in the data.
+Instead of manually specifying the list of hot pixel they are automatically
+determined from a series of dark images. The idea is as follows: If in the
+average data of several dark images (no intentional x-ray radiations during
+acquisition) a signal above a certain threshold remains it is expected to arise
+from a hot pixel and such pixels should be removed to avoid spikes in the data.
"""
import numpy
@@ -33,13 +37,15 @@ def hotpixelkill(ccd):
function to remove hot pixels from CCD frames
"""
ccd[hotpixelnumbers] = 0
+ # one could also use NaN here, since NaN values are
+ # ignored by the gridder
return ccd
# identify hot pixels numbers from a series of dark images
-# open a series of 2D detector frames
+# open a series of 2D detector frames
ccdavg = numpy.empty(0)
-n=0
+n = 0
for f in glob.glob("G:\data\dark*.edf"):
e = xu.io.EDFFile(f)
ccdraw = e.data
@@ -47,16 +53,14 @@ for f in glob.glob("G:\data\dark*.edf"):
ccdavg += ccdraw
except:
ccdavg = ccdraw.astype(numpy.float)
- n+=1
+ n += 1
-ccdavg/=float(n)
+ccdavg /= float(n)
# adjust treshold value: either as absolute value or in relation to the maximum
-threshold = 10 # counts
+threshold = 10 # counts
# or
-#threshold = ccdraw.max()*0.1 #take 10% of maximum intensity
+# threshold = ccdraw.max()*0.1 #take 10% of maximum intensity
# determine hot pixels by comparison with the threshold value
-hotpixelnumbers = numpy.where(ccdraw>threshold)
-
-
+hotpixelnumbers = numpy.where(ccdraw > threshold)
diff --git a/examples/xrayutilities_id01_functions.py b/examples/xrayutilities_id01_functions.py
index a22e895..eef64d0 100644
--- a/examples/xrayutilities_id01_functions.py
+++ b/examples/xrayutilities_id01_functions.py
@@ -21,16 +21,21 @@ import numpy
import xrayutilities as xu
import os
-default_en=10330.0 # x-ray energy in eV
-default_cch = [348.9,158.6] # vertical(del)/horizontal(nu) z-y+ (although in reality slightly tilted! (0.6deg when last determined (Oct2012))
-# cch describes the "zero" position of the detector. this means at
-# "detector arm angles"=0 the primary beam is hitting the detector at some particular position. these two values specify this pixel position
-default_chpdeg = [280.8, 280.8] # channel per degree for the detector
+default_en = 10330.0 # x-ray energy in eV
+# vertical(del)/horizontal(nu) z-y+ (although in reality slightly tilted!
+# (0.6deg when last determined (Oct2012))
+default_cch = [348.9, 158.6]
+# cch describes the "zero" position of the detector. this means at "detector
+# arm angles"=0 the primary beam is hitting the detector at some particular
+# position. these two values specify this pixel position
+default_chpdeg = [280.8, 280.8] # channel per degree for the detector
# chpdeg specify how many pixels the beam position on the detector changes
# for 1 degree movement. basically this determines the detector distance
# and needs to be determined every time the distance is changed
-default_nav = [2,2] # reduce data: number of pixels to average in each detector direction
-default_roi = [0,516,0,516] # region of interest on the detector
+# reduce data: number of pixels to average in each detector direction
+default_nav = [2, 2]
+default_roi = [0, 516, 0, 516] # region of interest on the detector
+
def filtfact(att):
"""
@@ -38,9 +43,12 @@ def filtfact(att):
in case filters where used
"""
- attnum = numpy.array(att,dtype=numpy.int)
+ attnum = numpy.array(att, dtype=numpy.int)
ret = numpy.ones(attnum.shape)
- fact = (1,numpy.nan,numpy.nan,numpy.nan,numpy.nan,numpy.nan,numpy.nan) # filter factors to be determined by reference measurements at the energy you use
+ # filter factors to be determined by reference measurements at the energy
+ # you use
+ fact = (1, numpy.nan, numpy.nan, numpy.nan, numpy.nan,
+ numpy.nan, numpy.nan)
if ret.size > 1:
ret[:] = numpy.nan
ret[0 == attnum] = 1.0000
@@ -50,51 +58,75 @@ def filtfact(att):
return fact[int(att)]
-xid01_normalizer = xu.IntensityNormalizer('CCD',time='Seconds',mon='Opt2',absfun = lambda d: filtfact(d['Filter'])) # av_mon=1.e8
-# define intensity normalizer class to normalize for count time and monitor changes: to have comparable absolute intensities set the keyword argument av_mon to a fixed value, otherwise different scans can not be compared!
+xid01_normalizer = xu.IntensityNormalizer(
+ 'CCD', time='Seconds', mon='Opt2', absfun=lambda d: filtfact(d['Filter']))
+# define intensity normalizer class to normalize for count time and
+# monitor changes: to have comparable absolute intensities set the keyword
+# argument av_mon to a fixed value, otherwise different scans can not be
+# compared! therefore add av_mon=1.eX
+
def hotpixelkill(ccd):
"""
function to remove hot pixels from CCD frames
ADD REMOVE VALUES IF NEEDED!
"""
- ccd[44,159] = 0
- ccd[45,159] = 0
- ccd[43,160] = 0
- ccd[46,160] = 0
- ccd[44,161] = 0
- ccd[45,161] = 0
- ccd[304,95] = 0
- ccd[414,283] = 0
+ ccd[44, 159] = 0
+ ccd[45, 159] = 0
+ ccd[43, 160] = 0
+ ccd[46, 160] = 0
+ ccd[44, 161] = 0
+ ccd[45, 161] = 0
+ ccd[304, 95] = 0
+ ccd[414, 283] = 0
return ccd
-def rawmap(h5file,scannr,ccdfiletmp,roi=default_roi,angdelta=[0,0,0,0,0],en=default_en,cch=default_cch,chpdeg=default_chpdeg,nav=default_nav,ccdframes=None):
+
+def rawmap(h5file, scannr, ccdfiletmp, roi=default_roi,
+ angdelta=[0, 0, 0, 0, 0], en=default_en, cch=default_cch,
+ chpdeg=default_chpdeg, nav=default_nav, ccdframes=None):
"""
read ccd frames and and convert them in reciprocal space
angular coordinates are taken from the spec file
or read from the edf file header when no scan number is given (scannr=None)
"""
-
- if scannr: # read image numbers from spec scan, get angles from spec
- [mu,eta,phi,nu,delta,ccdn],sdata = xu.io.geth5_scan(h5file,scannr,'Mu','Eta','Phi','Nu','Delta','ccdn')
+
+ if scannr: # read image numbers from spec scan, get angles from spec
+ [mu, eta, phi, nu, delta, ccdn], sdata = xu.io.geth5_scan(
+ h5file, scannr, 'Mu', 'Eta', 'Phi', 'Nu', 'Delta', 'ccdn')
ccdn = sdata['ccd_n']
- else: # get image number from input
+ else: # get image number from input
ccdn = ccdframes
- qconv = xu.experiment.QConversion(['z+','y-','z-'],['z+','y-'],[1,0,0]) # 3S+2D goniometer (simplified ID01 goniometer, sample mu,eta,phi detector nu,del
- # convention for coordinate system: x downstream; z upwards; y to the "outside" (righthanded)
- # QConversion will set up the goniometer geometry. So the first argument describes the sample rotations, the second the detector rotations and the third the primary beam direction.
- # For this consider the following coordinate system (at least this is what i use at ID01, feel free to use your conventions):
+ # 3S+2D goniometer (simplified ID01 goniometer, sample mu,eta,phi detector
+ # nu,del
+ qconv = xu.experiment.QConversion(['z+', 'y-', 'z-'], ['z+', 'y-'],
+ [1, 0, 0])
+ # convention for coordinate system: x downstream; z upwards; y to the
+ # "outside" (righthanded)
+ # QConversion will set up the goniometer geometry. So the first argument
+ # describes the sample rotations, the second the detector rotations and the
+ # third the primary beam direction.
+ # For this consider the following coordinate system (at least this is what
+ # i use at ID01, feel free to use your conventions):
# x: downstream (direction of primary beam)
# y: out of the ring
# z: upwards
# these three axis form a right handed coordinate system.
- # The outer most sample rotation (so the one mounted on the floor) is one which turns righthanded (+) around the z-direction -> z+ (at the moment this rotation is called 'mu' in the spec-session)
+ # The outer most sample rotation (so the one mounted on the floor) is one
+ # which turns righthanded (+) around the z-direction -> z+ (at the moment
+ # this rotation is called 'mu' in the spec-session)
# The second sample rotation ('eta') is lefthanded (-) around y -> y-
- hxrd = xu.HXRD([1,0,0],[0,0,1],en=en,qconv=qconv) # define experimental class for angle conversion
- hxrd.Ang2Q.init_area('z-','y+',cch1=cch[0],cch2=cch[1],Nch1=516,Nch2=516, chpdeg1=chpdeg[0],chpdeg2=chpdeg[1],Nav=nav,roi=roi) # initialize area detector properties
-
+ # define experimental class for angle conversion
+ hxrd = xu.HXRD([1, 0, 0], [0, 0, 1], en=en, qconv=qconv)
+ # initialize area detector properties
+ hxrd.Ang2Q.init_area('z-', 'y+',
+ cch1=cch[0], cch2=cch[1],
+ Nch1=516, Nch2=516,
+ chpdeg1=chpdeg[0], chpdeg2=chpdeg[1],
+ Nav=nav,
+ roi=roi)
if ccdframes:
mu = []
eta = []
@@ -102,33 +134,36 @@ def rawmap(h5file,scannr,ccdfiletmp,roi=default_roi,angdelta=[0,0,0,0,0],en=defa
delta = []
nu = []
-
for idx in range(len(ccdn)):
i = ccdn[idx]
# read ccd image from EDF file
- e = xu.io.EDFFile(ccdfiletmp%i)
+ e = xu.io.EDFFile(ccdfiletmp % i)
ccdraw = e.data
ccd = hotpixelkill(ccdraw)
# normalize ccd-data (optional)
- #d = {'CCD': ccd, 'Opt2': sdata['Opt2'][idx], 'Filter': sdata['Filter'][idx], 'Seconds': sdata['Seconds'][idx]} # create data object for normalization
- #ccd = xid01_normalizer(d)
+ # create data for normalization
+ # d = {'CCD': ccd, 'Opt2': sdata['Opt2'][idx],
+ # 'Filter': sdata['Filter'][idx],
+ # 'Seconds': sdata['Seconds'][idx]}
+ # ccd = xid01_normalizer(d)
- #here a darkfield correction would be done
+ # here a darkfield correction would be done
# reduce data size
- CCD = xu.blockAverage2D(ccd, nav[0],nav[1], roi=roi)
-
- if i==ccdn[0]:
- intensity = numpy.zeros( (len(ccdn),) + CCD.shape )
-
- intensity[idx,:,:] = CCD
- if ccdframes: # if angles not read from spec file read them from the edf file header
-# # the following lines work for older EDF files only
-# mu.append(float(e.header['ESRF_ID01_PSIC_NANO_MU']))
-# eta.append(float(e.header['ESRF_ID01_PSIC_NANO_ETA']))
-# phi.append(float(e.header['ESRF_ID01_PSIC_NANO_PHI']))
-# nu.append(float(e.header['ESRF_ID01_PSIC_NANO_NU']))
-# delta.append(float(e.header['ESRF_ID01_PSIC_NANO_DELTA']))
+ CCD = xu.blockAverage2D(ccd, nav[0], nav[1], roi=roi)
+
+ if i == ccdn[0]:
+ intensity = numpy.zeros((len(ccdn), ) + CCD.shape)
+
+ intensity[idx, :, :] = CCD
+ # if angles not read from spec file read them from the edf file header
+ if ccdframes:
+ # the following lines work for older EDF files only
+ # mu.append(float(e.header['ESRF_ID01_PSIC_NANO_MU']))
+ # eta.append(float(e.header['ESRF_ID01_PSIC_NANO_ETA']))
+ # phi.append(float(e.header['ESRF_ID01_PSIC_NANO_PHI']))
+ # nu.append(float(e.header['ESRF_ID01_PSIC_NANO_NU']))
+ # delta.append(float(e.header['ESRF_ID01_PSIC_NANO_DELTA']))
# for new EDF files (recorded in year >~2013) use
mu.append(e.motors['mu'])
eta.append(e.motors['eta'])
@@ -136,12 +171,14 @@ def rawmap(h5file,scannr,ccdfiletmp,roi=default_roi,angdelta=[0,0,0,0,0],en=defa
nu.append(e.motors['nu'])
delta.append(e.motors['del'])
- # transform scan angles to reciprocal space coordinates for all detector pixels
- qx,qy,qz = hxrd.Ang2Q.area(mu,eta,phi,nu,delta,delta=angdelta)
+ # transform scan angles to reciprocal space coordinates for all detector
+ # pixels
+ qx, qy, qz = hxrd.Ang2Q.area(mu, eta, phi, nu, delta, delta=angdelta)
+
+ return qx, qy, qz, intensity
- return qx,qy,qz,intensity
-def gridmap(h5file,scannr,ccdfiletmp,nx,ny,nz,**kwargs):
+def gridmap(h5file, scannr, ccdfiletmp, nx, ny, nz, **kwargs):
"""
read ccd frames and grid them in reciprocal space
angular coordinates are taken from the spec file
@@ -149,12 +186,10 @@ def gridmap(h5file,scannr,ccdfiletmp,nx,ny,nz,**kwargs):
**kwargs are passed to the rawmap function
"""
- qx,qy,qz,intensity = rawmap(h5file,scannr,ccdfiletmp,**kwargs)
+ qx, qy, qz, intensity = rawmap(h5file, scannr, ccdfiletmp, **kwargs)
# convert data to rectangular grid in reciprocal space
- gridder = xu.Gridder3D(nx,ny,nz)
- gridder(qx,qy,qz,intensity)
-
- return gridder.xaxis,gridder.yaxis,gridder.zaxis,gridder.gdata,gridder
-
+ gridder = xu.Gridder3D(nx, ny, nz)
+ gridder(qx, qy, qz, intensity)
+ return gridder.xaxis, gridder.yaxis, gridder.zaxis, gridder.data, gridder
diff --git a/examples/xrayutilities_io_cif_parser.py b/examples/xrayutilities_io_cif_parser.py
index 25527c3..50e235c 100644
--- a/examples/xrayutilities_io_cif_parser.py
+++ b/examples/xrayutilities_io_cif_parser.py
@@ -18,27 +18,26 @@
import xrayutilities as xu
import numpy
import os
-#import matplotlib.pyplot as plt
+# import matplotlib.pyplot as plt
# parse cif file to get unit cell structure
-cif_cal = xu.materials.CIFFile(os.path.join("data","Calcite.cif"))
+cif_cal = xu.materials.CIFFile(os.path.join("data", "Calcite.cif"))
-#create material
-Calcite = xu.materials.Material("Calcite",cif_cal.Lattice())
+# create material
+Calcite = xu.materials.Material("Calcite", cif_cal.Lattice())
-#experiment class with some weird directions
-expcal = xu.HXRD(Calcite.Q(-2,1,9),Calcite.Q(1,-1,4))
+# experiment class with some weird directions
+expcal = xu.HXRD(Calcite.Q(-2, 1, 9), Calcite.Q(1, -1, 4))
powder_cal = xu.Powder(Calcite)
powder_cal.PowderIntensity()
-th,inte = powder_cal.Convolute(0.002,0.02)
+th, inte = powder_cal.Convolute(0.002, 0.02)
print(powder_cal)
-#plt.figure()
-#plt.clf()
-#plt.bar(powder_cal.ang*2,powder_cal.data,align='center')
-#plt.plot(th*2,inte,'k-',lw=2)
-#plt.xlabel("2Theta (deg)")
-#plt.ylabel("Intensity")
-
+# plt.figure()
+# plt.clf()
+# plt.bar(powder_cal.ang*2,powder_cal.data,align='center')
+# plt.plot(th*2,inte,'k-',lw=2)
+# plt.xlabel("2Theta (deg)")
+# plt.ylabel("Intensity")
diff --git a/examples/xrayutilities_io_cif_parser_bi2te3.py b/examples/xrayutilities_io_cif_parser_bi2te3.py
index 09a9a19..4bd701d 100644
--- a/examples/xrayutilities_io_cif_parser_bi2te3.py
+++ b/examples/xrayutilities_io_cif_parser_bi2te3.py
@@ -20,10 +20,10 @@ import numpy
import os
# parse cif file to get unit cell structure
-ciff = xu.materials.CIFFile(os.path.join("data","bi2te3.cif"))
+ciff = xu.materials.CIFFile(os.path.join("data", "bi2te3.cif"))
-#create material
-bite = xu.materials.Material("Bi2Te3",ciff.Lattice())
+# create material
+bite = xu.materials.Material("Bi2Te3", ciff.Lattice())
-#structure factor calculation
+# structure factor calculation
# bite= bite.StructureFactor(bite.Q(h,k,l),energy)
diff --git a/examples/xrayutilities_io_pdcif_plot.py b/examples/xrayutilities_io_pdcif_plot.py
new file mode 100644
index 0000000..3b38431
--- /dev/null
+++ b/examples/xrayutilities_io_pdcif_plot.py
@@ -0,0 +1,48 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import matplotlib.pyplot as plt
+import numpy
+import xrayutilities as xu
+import os
+
+# load powder diffraction cif data file
+# here use e.g. cif-file from ICDD
+pd = xu.io.pdCIF(os.path.join('data', '04-003-0996.cif'))
+# plot data
+plt.figure()
+plt.semilogy(
+ pd.data['_pd_meas_2theta_scan'],
+ pd.data['_pd_meas_intensity_total'])
+plt.xlim(0, 90)
+plt.ylim(1e-1, 1.5e3)
+plt.ylabel('Intensity Sb$_2$Te$_3$ (arb.u.)')
+plt.xlabel('scattering angle (deg)')
+
+# load materials
+# structure cif from Pearson's crystal data database
+ciff = xu.materials.CIFFile(os.path.join('data', '1216385.cif'))
+st = xu.materials.Material("Sb2Te3", ciff.Lattice())
+pst = xu.Powder(st, en='CuKa12')
+pst.PowderIntensity(tt_cutoff=90)
+
+height = 0.05
+# peak positions of Sb2Te3
+mask = pst.data / pst.data.max() > 0.001
+plt.bar(pst.ang[mask] * 2, numpy.ones(mask.sum()) * height, width=0.4,
+ bottom=0.13, linewidth=0, color='r', align='center',
+ orientation='vertical')
diff --git a/examples/xrayutilities_kmap_example_ESRF.py b/examples/xrayutilities_kmap_example_ESRF.py
new file mode 100644
index 0000000..3965aa6
--- /dev/null
+++ b/examples/xrayutilities_kmap_example_ESRF.py
@@ -0,0 +1,101 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Raphael Grifone <raphael.grifone at esrf.fr>
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import xrayutilities as xu
+import os
+import numpy
+import matplotlib.pyplot as plt
+
+# define some convenience variables
+en = 9000.0 # x-ray energy in eV
+home = "\\homefolder"
+workdir = os.path.join(home, 'work')
+specdir = home # location of spec file
+sample = "sample" # sample name -> used as spec file name
+ccdfiletmp = "ccdfilename"
+# region of interest on the detector; useful to reduce the amount of data
+roi = [0, 516, 50, 300]
+
+# define experimental geometry and detector parameters
+# 2S+2D goniometer (simplified ID01 goniometer, sample mu,phi detector nu,del
+qconv = xu.experiment.QConversion(['z+', 'y-'], ['z+', 'y-'], [1, 0, 0])
+# convention for coordinate system: x downstream; z upwards; y to the
+# "outside" (righthanded)
+hxrd = xu.HXRD([1, 1, 0], [0, 0, 1], en=en, qconv=qconv)
+hxrd.Ang2Q.init_area('z-', 'y+', cch1=200.07, cch2=297.75, Nch1=516, Nch2=516,
+ pwidth1=9.4489e-05, pwidth2=9.4452e-05, distance=1.,
+ detrot=-0.801, tiltazimuth=30.3, tilt=1.611, roi=roi)
+
+
+def hotpixelkill(ccd):
+ """
+ function to remove hot pixels from CCD frames or apply any other filter.
+ """
+ # insert your own code here
+ return ccd
+
+U = numpy.identity(3) # orientation matrix of the sample
+
+scannr = numpy.arange(0, 100)
+
+nx, ny = 100, 50
+
+# specfile, scannumbers, nx,ny, motornames, optional column names (ID01
+# values are default)
+fss = xu.io.FastScanSeries(sample, scannr, nx, ny, 'Mu', 'Eta', 'Nu', 'Delta',
+ xmotor='adcY', ymotor='adcX', ccdnr='imgnr',
+ path=specdir)
+# retrace clean all scans
+fss.retrace_clean()
+# align different scans (misalignment needs to be determined manually or if
+# your application allows also by a 2d correllation code
+# see e.g. scipy.signal.correlate2d
+# fss.align(deltax,deltay)
+
+# real space grid
+g2d = xu.Gridder2D(nx, ny)
+# read all motor positions from the data files
+fss.read_motors()
+
+# plot counter intensity on a grid
+for idx, fs in enumerate(fss.fastscans):
+ print(idx)
+ g2d.Clear()
+ g2d(fs.data['adcX'], fs.data['adcY'], fs.data['mpx4int'])
+ plt.figure()
+ plt.contourf(g2d.xaxis, g2d.yaxis, g2d.data.T, 50)
+ plt.xlabel("X (um)")
+ plt.ylabel("Y (um)")
+
+posx, posy = 50, 30
+# reduce data: number of pixels to average in each detector direction
+nav = [2, 2]
+
+qnx, qny, qnz = (80, 100, 101)
+g = fss.gridRSM(posx, posy, qnx, qny, qnz, qconv, ccdfiletmp, path='',
+ roi=roi, nav=nav, typ='index', filterfunc=hotpixelkill,
+ UB=U)
+# with typ='real' the position should be real space coordinates. with
+# typ='index' the posx,y should specify indices within the range(nx)
+# range(ny)
+
+# g now contains a Gridder3D object which can be used for visualization
+# see xrayutilities_example_plot_3D_ESRF_ID01 for example code
+
+# Note: if you instead want to grid in two dimensions you can decrease one
+# of qnx,qny or qnz to 1 and interprate the data in 2D
diff --git a/examples/xrayutilities_linear_detector_parameters.py b/examples/xrayutilities_linear_detector_parameters.py
index 9b59986..b9ed782 100644
--- a/examples/xrayutilities_linear_detector_parameters.py
+++ b/examples/xrayutilities_linear_detector_parameters.py
@@ -17,20 +17,19 @@
"""
script to show how the detector parameters (like pixel width, center channel
-and detector tilt can be determined for a linear detector.
+and detector tilt can be determined for a linear detector.
"""
import matplotlib.pyplot as plt
import xrayutilities as xu
import os
-en = xu.utilities.energies["CuKa1"] #eV
-dfile = os.path.join("data","primarybeam_alignment20130403_2_dis350.nja")
+en = xu.utilities.energies["CuKa1"] # eV
+dfile = os.path.join("data", "primarybeam_alignment20130403_2_dis350.nja")
# read seifert file
s = xu.io.SeifertScan(dfile)
ang = s.axispos["T"]
-spectra = s.data[:,:,1]
-
-pwidth,cch,tilt = xu.analysis.linear_detector_calib(ang,spectra)
+spectra = s.data[:, :, 1]
+pwidth, cch, tilt = xu.analysis.linear_detector_calib(ang, spectra)
diff --git a/examples/xrayutilities_materials_Alloy_contentcalc.py b/examples/xrayutilities_materials_Alloy_contentcalc.py
index 060dfef..4683105 100644
--- a/examples/xrayutilities_materials_Alloy_contentcalc.py
+++ b/examples/xrayutilities_materials_Alloy_contentcalc.py
@@ -23,23 +23,19 @@ matA = xu.materials.InAs
matB = xu.materials.InP
substrate = xu.materials.Si
-alloy = xu.materials.CubicAlloy(matA,matB,0)
-
-hxrd001 = xu.HXRD([1,1,0],[0,0,1])
-
-# note
-# copy.deepcopy fails on matA.lattice; I think this is because it is not possible to copy the latticebase stuff because it is not a standard list and the deepcopy command is not capable of this?
+alloy = xu.materials.CubicAlloy(matA, matB, 0)
+hxrd001 = xu.HXRD([1, 1, 0], [0, 0, 1])
# draw two relaxation triangles for the given Alloy in the substrate
-[qxt0,qzt0] = alloy.RelaxationTriangle([2,2,4],substrate,hxrd001)
+[qxt0, qzt0] = alloy.RelaxationTriangle([2, 2, 4], substrate, hxrd001)
alloy.x = 1.
-[qxt1,qzt1] = alloy.RelaxationTriangle([2,2,4],substrate,hxrd001)
+[qxt1, qzt1] = alloy.RelaxationTriangle([2, 2, 4], substrate, hxrd001)
plt.figure(1)
plt.clf()
-plt.plot(qxt0,qzt0,'r-')
-plt.plot(qxt1,qzt1,'b-')
+plt.plot(qxt0, qzt0, 'r-')
+plt.plot(qxt1, qzt1, 'b-')
# print concentration of alloy B calculated from a reciprocal space point
-print(alloy.ContentBasym(3.02829203,4.28265165,[2,2,4],[0,0,1]))
+print(alloy.ContentBasym(3.02829203, 4.28265165, [2, 2, 4], [0, 0, 1]))
diff --git a/examples/xrayutilities_orientation_matrix.py b/examples/xrayutilities_orientation_matrix.py
index b145cc4..be31133 100644
--- a/examples/xrayutilities_orientation_matrix.py
+++ b/examples/xrayutilities_orientation_matrix.py
@@ -17,68 +17,71 @@
# Copyright (C) 2013 Raphael Grifone <raphael.grifone at esrf.fr>
"""
-example to show how to calculate the orientation matrix U from one symmetric and
-one asymmetric diffraction peak. The orientation matrix can be used in the reciprocal
-space conversion to correct the experimental alignment of the crystal.
+example to show how to calculate the orientation matrix U from one symmetric
+and one asymmetric diffraction peak. The orientation matrix can be used in the
+reciprocal space conversion to correct the experimental alignment of the
+crystal.
The procedure is as follows:
1) determine the reciprocal space position without setting a custom U matrix
2) calculate the orientation matrix
- 3) recalculate the reciprocal space positions corrected for a misalignment of
+ 3) recalculate the reciprocal space positions corrected for a misalignment of
the lattice from the ideal diffraction condition
-In this example only step number 2 is shown. look into other examples to see how
-steps 1 and 3 are performed (this depends on the source of data you have)
+In this example only step number 2 is shown. look into other examples to see
+how steps 1 and 3 are performed (this depends on the source of data you have)
"""
import numpy
import xrayutilities as xu
-# lets assume in step 1) we found the reciprocal space positions of a GaAs crystal
-# as
+# lets assume in step 1) we found the reciprocal space positions of a GaAs
+# crystal as
-qsym = (0.01822137,-0.013112,4.45427) # (004) peak
-qasym = (0.0173859,1.56126512,3.3450612) # (113) peak
+qsym = (0.01822137, -0.013112, 4.45427) # (004) peak
+qasym = (0.0173859, 1.56126512, 3.3450612) # (113) peak
-# the goal is to correct to the diffraction positions in a way that the symmetric peak
-# is located on the z-axis and the asymmetric peak is located in either the x/z or y/z plane
+# the goal is to correct to the diffraction positions in a way that the
+# symmetric peak is located on the z-axis and the asymmetric peak is located in
+# either the x/z or y/z plane
# we do this by using the coordinate transformations included in xrayutilities
-tz = xu.math.AxisToZ(qsym) # correction of qsym to z-axis
+tz = xu.math.AxisToZ(qsym) # correction of qsym to z-axis
# tz is a coordinate transformation objetct
-# calling
+# calling
tz(qsym)
-# should return (~0,~0,qz)
+# should return (~0, ~0, qz)
-# now lets correct the sample azimuth in order to have the asymmetric peak in the
-# x/z plane, again we make use of coordinate transformations in xrayutilities
+# now lets correct the sample azimuth in order to have the asymmetric peak in
+# the x/z plane, again we make use of coordinate transformations in
+# xrayutilities
qasym_tiltcorr = tz(qasym)
-phicorr = numpy.arctan2(qasym_tiltcorr[1],qasym_tiltcorr[0]) # in radians
-ta = xu.math.ZRotation( -phicorr,deg=False)
+phicorr = numpy.arctan2(qasym_tiltcorr[1], qasym_tiltcorr[0]) # in radians
+ta = xu.math.ZRotation(-phicorr, deg=False)
# to correctly transform the asymmetric peak to the to x/z plane use
ta(tz(qasym))
-# should return (qx,~0,qz)
+# should return (qx, ~0, qz)
# the orientation matrix is then given by
-U = numpy.linalg.inv(numpy.dot(ta.matrix,tz.matrix)) # orientation matrix
-# the matrix inversion is needed here because of the definition of U,
+U = numpy.linalg.inv(numpy.dot(ta.matrix, tz.matrix)) # orientation matrix
+# the matrix inversion is needed here because of the definition of U,
# which is usually used to calculate the misaligned q from the ideal one
-# in case you just want the corrected peak positions you can use again a coordinate transformation
+# in case you just want the corrected peak positions you can use again a
+# coordinate transformation
t = xu.math.Transform(numpy.linalg.inv(U))
-t(qasym) # will transform qasym to the x/z plane
+t(qasym) # will transform qasym to the x/z plane
-# for correctly transforming a set of data us U in the call to the transformation function
-# for point, linear or area detector
-hxrd = xu.HXRD([1,0,0],[0,0,1])
-# qx,qy,qz = hxrd.Ang2Q(om,tt,UB=U)
+# for correctly transforming a set of data us U in the call to the
+# transformation function for point, linear or area detector
+hxrd = xu.HXRD([1, 0, 0], [0, 0, 1])
+# qx,qy,qz = hxrd.Ang2Q(om, tt, UB=U)
# or
-# qx,qy,qz = hxrd.Ang2Q.linear(om,tt,UB=U)
+# qx,qy,qz = hxrd.Ang2Q.linear(om, tt, UB=U)
# or
-# qx,qy,qz = hxrd.Ang2Q.area(om,tt,UB=U)
-
+# qx,qy,qz = hxrd.Ang2Q.area(om, tt, UB=U)
diff --git a/examples/xrayutilities_peak_angles_beamtime.py b/examples/xrayutilities_peak_angles_beamtime.py
index 42e3d7c..4eebba1 100644
--- a/examples/xrayutilities_peak_angles_beamtime.py
+++ b/examples/xrayutilities_peak_angles_beamtime.py
@@ -18,59 +18,78 @@
import xrayutilities as xu
import numpy
-#define elements
+# define elements
In = xu.materials.elements.In
-P = xu.materials.elements.P
+P = xu.materials.elements.P
# define materials
-#Si = xu.materials.Si
+# Si = xu.materials.Si
InP = xu.materials.InP
-#InAs = xu.materials.InAs
+# InAs = xu.materials.InAs
-#hexagonal polytypes
+# hexagonal polytypes
ainp = 5.8687
-InP_WZ = xu.materials.Material("InP(wz)",xu.materials.WurtziteLattice(In,P,ainp/numpy.sqrt(2),numpy.sqrt(4/3.)*ainp),numpy.zeros((6,6),dtype=numpy.double))
-InP_4H = xu.materials.Material("InP(4H)",xu.materials.Hexagonal4HLattice(In,P,ainp/numpy.sqrt(2),2*numpy.sqrt(4/3.)*ainp),numpy.zeros((6,6),dtype=numpy.double))
+InP_WZ = xu.materials.Material(
+ "InP(wz)", xu.materials.WurtziteLattice(In, P, ainp / numpy.sqrt(2),
+ numpy.sqrt(4 / 3.) * ainp))
+InP_4H = xu.materials.Material(
+ "InP(4H)", xu.materials.Hexagonal4HLattice(In, P, ainp / numpy.sqrt(2),
+ 2 * numpy.sqrt(4 / 3.) * ainp))
-for energy in [8041]: #eV
+for energy in [8041]: # eV
- lam = xu.lam2en(energy) # e in eV -> lam in Angstroem
- print(' %d eV = %8.4f A' % (energy,lam))
- print('-----------------------------------------------------------------------------------')
- print('material | peak | omega | 2theta | phi | tt-om | |F| ')
- print('-----------------------------------------------------------------------------------')
+ lam = xu.en2lam(energy) # e in eV -> lam in Angstroem
+ print(' %d eV = %8.4f A' % (energy, lam))
+ print('------------------------------------------------------------------'
+ '-----------------')
+ print('material | peak | omega | 2theta | phi | '
+ 'tt-om | |F| ')
+ print('------------------------------------------------------------------'
+ '-----------------')
- exp111 = xu.HXRD(InP.Q(1,1,-2),InP.Q(1,1,1),en=energy)
- exphex = xu.HXRD(InP_WZ.Q(1,-1,0),InP_WZ.Q(0,0,1),en=energy)
+ exp111 = xu.HXRD(InP.Q(1, 1, -2), InP.Q(1, 1, 1), en=energy)
+ exphex = xu.HXRD(InP_WZ.Q(1, -1, 0), InP_WZ.Q(0, 0, 1), en=energy)
# InP ZB reflections
- reflections = [[1,1,1],[2,2,2],[3,3,3],[3,3,1],[2,2,4],[1,1,5]]
+ reflections = [[1, 1, 1], [2, 2, 2], [3, 3, 3],
+ [3, 3, 1], [2, 2, 4], [1, 1, 5]]
mat = InP
for hkl in reflections:
qvec = mat.Q(hkl)
- [om,chi,phi,tt] = exp111.Q2Ang(qvec,trans=True)
- F = mat.StructureFactor(qvec,exp111._en,)/mat.lattice.UnitCellVolume()
- print('%8s | %15s | %8.4f | %8.4f | %8.4f | %8.4f | %8.2f ' %(mat.name,' '.join(map(str,numpy.round(hkl,2))),om,tt,phi,tt-om,numpy.abs(F)))
+ [om, chi, phi, tt] = exp111.Q2Ang(qvec, trans=True)
+ F = mat.StructureFactor(qvec, exp111._en)
+ F /= mat.lattice.UnitCellVolume()
+ print('%8s | %15s | %8.4f | %8.4f | %8.4f | %8.4f | %8.2f '
+ % (mat.name, ' '.join(map(str, numpy.round(hkl, 2))), om, tt,
+ phi, tt - om, numpy.abs(F)))
- print('-----------------------------------------------------------------------------------')
+ print('------------------------------------------------------------------'
+ '-----------------')
# InP WZ reflections
- reflections = [[0,0,2],[0,0,4],[1,-1,4],[1,-1,5],[1,-1,6]]
+ reflections = [[0, 0, 2], [0, 0, 4], [1, -1, 4], [1, -1, 5], [1, -1, 6]]
mat = InP_WZ
for hkl in reflections:
qvec = mat.Q(hkl)
- [om,chi,phi,tt] = exphex.Q2Ang(qvec,trans=True)
- F = mat.StructureFactor(qvec,exphex._en)/mat.lattice.UnitCellVolume()
- print('%8s | %15s | %8.4f | %8.4f | %8.4f | %8.4f | %8.2f ' %(mat.name,' '.join(map(str,numpy.round(hkl,2))),om,tt,phi,tt-om,numpy.abs(F)))
+ [om, chi, phi, tt] = exphex.Q2Ang(qvec, trans=True)
+ F = mat.StructureFactor(qvec, exphex._en)
+ F /= mat.lattice.UnitCellVolume()
+ print('%8s | %15s | %8.4f | %8.4f | %8.4f | %8.4f | %8.2f '
+ % (mat.name, ' '.join(map(str, numpy.round(hkl, 2))), om, tt,
+ phi, tt - om, numpy.abs(F)))
- print('-----------------------------------------------------------------------------------')
+ print('------------------------------------------------------------------'
+ '-----------------')
# InP 4H
- reflections = [[0,0,4],[0,0,8],[1,-1,9],[1,-1,10],[1,-1,11]]
+ reflections = [[0, 0, 4], [0, 0, 8], [1, -1, 9], [1, -1, 10], [1, -1, 11]]
mat = InP_4H
for hkl in reflections:
qvec = mat.Q(hkl)
- [om,chi,phi,tt] = exphex.Q2Ang(qvec,trans=True)
- F = mat.StructureFactor(qvec,exphex._en)/mat.lattice.UnitCellVolume()
- print('%8s | %15s | %8.4f | %8.4f | %8.4f | %8.4f | %8.2f ' %(mat.name,' '.join(map(str,numpy.round(hkl,2))),om,tt,phi,tt-om,numpy.abs(F)))
-
- print('-----------------------------------------------------------------------------------')
+ [om, chi, phi, tt] = exphex.Q2Ang(qvec, trans=True)
+ F = mat.StructureFactor(qvec, exphex._en)
+ F /= mat.lattice.UnitCellVolume()
+ print('%8s | %15s | %8.4f | %8.4f | %8.4f | %8.4f | %8.2f '
+ % (mat.name, ' '.join(map(str, numpy.round(hkl, 2))), om, tt,
+ phi, tt - om, numpy.abs(F)))
+ print('------------------------------------------------------------------'
+ '-----------------')
diff --git a/examples/xrayutilities_polefigure.py b/examples/xrayutilities_polefigure.py
index a25db07..e07497d 100644
--- a/examples/xrayutilities_polefigure.py
+++ b/examples/xrayutilities_polefigure.py
@@ -18,9 +18,7 @@ import matplotlib as mpl
import os.path
from mpl_toolkits.basemap import *
-sample = "test"
datadir = "data"
-basename = sample
eps = 0.01
# plot settings
@@ -36,80 +34,102 @@ mpl.rcParams['figure.subplot.right'] = 0.915
mpl.rcParams['savefig.dpi'] = 300
mpl.rcParams['axes.grid'] = False
-#substrate
+# substrate
Ge = xu.materials.Ge
-tup113 = (Ge.Q(1,1,3),Ge.Q(1,3,1),\
- Ge.Q(3,1,1),Ge.Q(-1,1,3),\
- Ge.Q(-1,3,1),Ge.Q(3,1,-1),\
- Ge.Q(1,-1,3),Ge.Q(1,3,-1),\
- Ge.Q(3,-1,1),Ge.Q(1,1,-3),\
- Ge.Q(1,-3,1),Ge.Q(-3,1,1),\
- Ge.Q(-1,-1,-3),Ge.Q(-1,-3,-1),\
- Ge.Q(-3,-1,-1),Ge.Q(1,-1,-3),\
- Ge.Q(1,-3,-1),Ge.Q(-3,-1,1),\
- Ge.Q(-1,1,-3),Ge.Q(-1,-3,1),\
- Ge.Q(-3,1,-1),Ge.Q(-1,-1,3),\
- Ge.Q(-1,3,-1),Ge.Q(3,-1,-1))
+tup113 = (Ge.Q(1, 1, 3), Ge.Q(1, 3, 1),
+ Ge.Q(3, 1, 1), Ge.Q(-1, 1, 3),
+ Ge.Q(-1, 3, 1), Ge.Q(3, 1, -1),
+ Ge.Q(1, -1, 3), Ge.Q(1, 3, -1),
+ Ge.Q(3, -1, 1), Ge.Q(1, 1, -3),
+ Ge.Q(1, -3, 1), Ge.Q(-3, 1, 1),
+ Ge.Q(-1, -1, -3), Ge.Q(-1, -3, -1),
+ Ge.Q(-3, -1, -1), Ge.Q(1, -1, -3),
+ Ge.Q(1, -3, -1), Ge.Q(-3, -1, 1),
+ Ge.Q(-1, 1, -3), Ge.Q(-1, -3, 1),
+ Ge.Q(-3, 1, -1), Ge.Q(-1, -1, 3),
+ Ge.Q(-1, 3, -1), Ge.Q(3, -1, -1))
-label113 = (r'$(113)$',r'$(131)$',r'$(311)$',
- r'$(\bar 113)$',r'$(\bar 131)$',r'$(31\bar 1)$',
- r'$(1\bar 13)$',r'$(13\bar 1)$',r'$(3\bar 11)$',
- r'$(11\bar 3)$',r'$(1\bar 31)$',r'$(\bar 311)$',
- r'$(\bar 1\bar 1\bar 3)$',r'$(\bar 1\bar 3\bar 1)$',r'$(\bar 3\bar 1\bar 1)$',
- r'$(1\bar 1\bar 3)$',r'$(1\bar 3\bar 1)$',r'$(\bar 3\bar 11)$',
- r'$(\bar 1 1\bar 3)$',r'$(\bar 1\bar 3 1)$',r'$(\bar 3 1\bar 1)$',
- r'$(\bar 1\bar 1 3)$',r'$(\bar 1 3\bar 1)$',r'$( 3\bar 1\bar 1)$')
+label113 = (
+ r'$(113)$',
+ r'$(131)$',
+ r'$(311)$',
+ r'$(\bar 113)$',
+ r'$(\bar 131)$',
+ r'$(31\bar 1)$',
+ r'$(1\bar 13)$',
+ r'$(13\bar 1)$',
+ r'$(3\bar 11)$',
+ r'$(11\bar 3)$',
+ r'$(1\bar 31)$',
+ r'$(\bar 311)$',
+ r'$(\bar 1\bar 1\bar 3)$',
+ r'$(\bar 1\bar 3\bar 1)$',
+ r'$(\bar 3\bar 1\bar 1)$',
+ r'$(1\bar 1\bar 3)$',
+ r'$(1\bar 3\bar 1)$',
+ r'$(\bar 3\bar 11)$',
+ r'$(\bar 1 1\bar 3)$',
+ r'$(\bar 1\bar 3 1)$',
+ r'$(\bar 3 1\bar 1)$',
+ r'$(\bar 1\bar 1 3)$',
+ r'$(\bar 1 3\bar 1)$',
+ r'$( 3\bar 1\bar 1)$')
-df = xu.io.XRDMLFile(os.path.join(datadir,"polefig_Ge113.xrdml"))
+df = xu.io.XRDMLFile(os.path.join(datadir, "polefig_Ge113.xrdml.bz2"))
s = df.scan
-chi = 90-s['Psi']
+chi = 90 - s['Psi']
phi = s['Phi']
INT = s['detector']
-#create 2D arrays for the angles
-CHI = chi[:,numpy.newaxis]*numpy.ones(INT.shape)
+# create 2D arrays for the angles
+CHI = chi[:, numpy.newaxis] * numpy.ones(INT.shape)
PHI = phi
-INT = xu.maplog(INT,6,0)
+INT = xu.maplog(INT, 6, 0)
-fig = plt.figure(); plt.clf()
-#plt.title("(113) pole figure")
-m = Basemap(boundinglat=-1.,lon_0=180.0,resolution=None,projection='npstere')
-X,Y = m(PHI,CHI)
+fig = plt.figure()
+plt.clf()
+# plt.title("(113) pole figure")
+m = Basemap(boundinglat=-1., lon_0=180.0, resolution=None,
+ projection='npstere')
+X, Y = m(PHI, CHI)
ax = plt.subplot(111)
ax.set_frame_on(False)
-CS = m.contourf(X,Y,INT,50)
-m.drawparallels(numpy.arange(0,91,10),labels=[1,1,1,1],color='gray',dashes=[2,2])
-m.drawmeridians(numpy.arange(0,360,60),labels=[1,1,1,1],color='gray',labelstyle='+/-',dashes=[2,2])
+CS = m.contourf(X, Y, INT, 50)
+m.drawparallels(numpy.arange(0, 91, 10), labels=[1, 1, 1, 1],
+ color='gray', dashes=[2, 2])
+m.drawmeridians(numpy.arange(0, 360, 60), labels=[1, 1, 1, 1],
+ color='gray', labelstyle='+/-', dashes=[2, 2])
dphi = 62
dchi = -32
-inpdir = xu.math.rotarb(Ge.Q(1,-1,0),Ge.Q(0,0,1),dphi)
-ndir = xu.math.rotarb(Ge.Q(0,0,1), inpdir, dchi)
+inpdir = xu.math.rotarb(Ge.Q(1, -1, 0), Ge.Q(0, 0, 1), dphi)
+ndir = xu.math.rotarb(Ge.Q(0, 0, 1), inpdir, dchi)
# plot normaldir
# calculate spherical coordinate angles
-[chi,phi]=xu.analysis.getangles(Ge.Q(0,0,1),ndir,inpdir)
-chi = 90-chi
-phi = phi-dphi
+[chi, phi] = xu.analysis.getangles(Ge.Q(0, 0, 1), ndir, inpdir)
+chi = 90 - chi
+phi = phi - dphi
# if direction is visible plot in polefig
if (chi >= -eps):
- x,y = m(phi,chi)
- m.plot(numpy.array([x]),numpy.array([y]),ls='None',marker='s',color='k',ms=12.)
+ x, y = m(phi, chi)
+ m.plot(numpy.array([x]), numpy.array([y]), ls='None', marker='s',
+ color='k', ms=12.)
# plot Ge {113} Bragg peaks
for i in range(len(tup113)):
dir = tup113[i]
# calculate spherical coordinate angles
- dir = xu.math.rotarb(dir,Ge.Q(0,0,1),27)
- [chi,phi]=xu.analysis.getangles(dir,ndir,inpdir)
- chi = 90-chi
- phi = phi-dphi
+ dir = xu.math.rotarb(dir, Ge.Q(0, 0, 1), 27)
+ [chi, phi] = xu.analysis.getangles(dir, ndir, inpdir)
+ chi = 90 - chi
+ phi = phi - dphi
# if direction is visible plot in polefig
if (chi >= -eps):
- x,y = m(phi,chi)
- m.plot(numpy.array([x]),numpy.array([y]),ls='None',marker='o',color='k',ms=8.,mfc='None',mew=2.)
- plt.text(x+400000,y,label113[i],ha='left',va='bottom')
-
+ x, y = m(phi, chi)
+ m.plot(numpy.array([x]), numpy.array([y]), ls='None', marker='o',
+ color='k', ms=8., mfc='None', mew=2.)
+ plt.text(x + 400000, y, label113[i], ha='left', va='bottom')
diff --git a/examples/xrayutilities_q2ang_general.py b/examples/xrayutilities_q2ang_general.py
new file mode 100644
index 0000000..4763a13
--- /dev/null
+++ b/examples/xrayutilities_q2ang_general.py
@@ -0,0 +1,84 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+This example shows the use of the Q2AngFit function to calculate experimental
+angles which can not be calculated by the analytic functions coded in the
+HXRD, NonCOP and GID experimental classes, which use a fixed geometry.
+
+Here an arbitrary goniometer together with some restrictions can be defined and
+experimental angles can be calculated for this geometry
+"""
+
+import xrayutilities as xu
+import numpy
+import time
+
+numpy.set_printoptions(precision=4, threshold=100, suppress=True)
+
+energy = 15000
+
+###########################
+# definition of goniometer
+###########################
+# 3S+2D goniometer (simplified ID01 goniometer, sample mu,eta,phi detector
+# nu,del
+qconv = xu.experiment.QConversion(['z+', 'y-', 'z-'], ['z+', 'y-'], [1, 0, 0])
+# convention for coordinate system: x downstream; z upwards; y to the "outside"
+# (righthanded)
+# QConversion will set up the goniometer geometry. So the first argument
+# describes the sample rotations, the second the detector rotations and the
+# third the primary beam direction.
+# For this consider the following coordinate system (at least this is what i
+# use at ID01, feel free to use your conventions):
+# x: downstream (direction of primary beam)
+# y: out of the ring
+# z: upwards
+# these three axis form a right handed coordinate system.
+# The outer most sample rotation (so the one mounted on the floor) is one which
+# turns righthanded (+) around the z-direction -> z+ (at the moment this
+# rotation is called 'mu' in the spec-session)
+# The second sample rotation ('eta') is lefthanded (-) around y -> y-
+
+# define experimental geometry with respect to the crystalline directions
+# of the substrate
+hxrd = xu.HXRD((1, 0, 0), (0, 0, 1), en=energy, qconv=qconv)
+
+# tell bounds of angles / (min,max) pair for all motors
+# mu,eta,phi detector nu,del
+bounds = (0, (0, 90), 0, (-1, 90), (0, 90))
+
+
+#############################
+# call angle fit function
+#############################
+
+ang = None
+tbegin = time.time()
+print("time error (code) qvec angles")
+for i in range(100):
+
+ qvec = numpy.array((0, 0, i * 0.01))
+ t0 = time.time()
+ ang, qerror, errcode = xu.Q2AngFit(qvec, hxrd, bounds, startvalues=ang)
+ t1 = time.time()
+
+ print("%.4f: %.3g (%d) %s %s" % (t1 - t0, qerror, errcode,
+ str(qvec), str(ang)))
+
+tend = time.time()
+print("Total time needed: %.2fsec" % (tend - tbegin))
diff --git a/examples/xrayutilities_read_panalytical.py b/examples/xrayutilities_read_panalytical.py
index b00dd0a..3489184 100644
--- a/examples/xrayutilities_read_panalytical.py
+++ b/examples/xrayutilities_read_panalytical.py
@@ -31,42 +31,48 @@ mpl.rcParams['axes.grid'] = False
# global setting for the experiment
-sample = "rsm" # sample name used also as file name for the data file
+sample = "rsm" # sample name used also as file name for the data file
-# substrate material used for Bragg peak calculation to correct for experimental offsets
+# substrate material used for Bragg peak calculation to correct for
+# experimental offsets
Si = xu.materials.Si
Ge = xu.materials.Ge
-SiGe = xu.materials.SiGe(1) # parameter x_Ge = 1
+SiGe = xu.materials.SiGe(1) # parameter x_Ge = 1
-hxrd = xu.HXRD(Si.Q(1,1,0),Si.Q(0,0,1))
+hxrd = xu.HXRD(Si.Q(1, 1, 0), Si.Q(0, 0, 1))
#################################
# Si/SiGe (004) reciprocal space map
-omalign = 34.3046 # experimental aligned values
+omalign = 34.3046 # experimental aligned values
ttalign = 69.1283
-[omnominal,dummy,dummy,ttnominal] = hxrd.Q2Ang(Si.Q(0,0,4)) # nominal values of the substrate peak
+# nominal values of the substrate peak
+[omnominal, dummy, dummy, ttnominal] = hxrd.Q2Ang(Si.Q(0, 0, 4))
# read the data from the xrdml files
-om,tt,psd = xu.io.getxrdml_map(sample+'_%d.xrdml',[1,2,3,4,5],path='data')
+om, tt, psd = xu.io.getxrdml_map(sample + '_%d.xrdml.bz2', [1, 2, 3, 4, 5],
+ path='data')
# determine offset of substrate peak from experimental values (optional)
-omalign,ttalign,p,cov = xu.analysis.fit_bragg_peak(om,tt,psd,omalign,ttalign,hxrd,plot=False)
+omalign, ttalign, p, cov = xu.analysis.fit_bragg_peak(
+ om, tt, psd, omalign, ttalign, hxrd, plot=False)
# convert angular coordinates to reciprocal space + correct for offsets
-[qx,qy,qz] = hxrd.Ang2Q(om,tt,delta=[omalign-omnominal, ttalign-ttnominal])
+[qx, qy, qz] = hxrd.Ang2Q(om, tt, delta=[omalign - omnominal,
+ ttalign - ttnominal])
# calculate data on a regular grid of 200x201 points
-gridder = xu.Gridder2D(200,600)
-gridder(qy,qz,psd)
-INT = xu.maplog(gridder.gdata.transpose(),6,0)
+gridder = xu.Gridder2D(200, 600)
+gridder(qy, qz, psd)
+INT = xu.maplog(gridder.data.transpose(), 6, 0)
# plot the intensity as contour plot
-plt.figure(); plt.clf()
-cf = plt.contourf(gridder.xaxis, gridder.yaxis,INT,100,extend='min')
+plt.figure()
+plt.clf()
+cf = plt.contourf(gridder.xaxis, gridder.yaxis, INT, 100, extend='min')
plt.xlabel(r'$Q_{[110]}$ ($\AA^{-1}$)')
plt.ylabel(r'$Q_{[001]}$ ($\AA^{-1}$)')
cb = plt.colorbar(cf)
cb.set_label(r"$\log($Int$)$ (cps)")
-tr = SiGe.RelaxationTriangle([0,0,4], Si, hxrd)
-plt.plot(tr[0],tr[1], 'ko')
+tr = SiGe.RelaxationTriangle([0, 0, 4], Si, hxrd)
+plt.plot(tr[0], tr[1], 'ko')
diff --git a/examples/xrayutilities_read_seifert.py b/examples/xrayutilities_read_seifert.py
index db19a9d..b0c6a1d 100644
--- a/examples/xrayutilities_read_seifert.py
+++ b/examples/xrayutilities_read_seifert.py
@@ -20,25 +20,26 @@ import xrayutilities as xu
import os
# global setting for the experiment
-sample = "testnja" # sample name used also as file name for the data file
+sample = "testnja" # sample name used also as file name for the data file
-hxrd = xu.HXRD((1,1,0),(0,0,1))
+hxrd = xu.HXRD((1, 1, 0), (0, 0, 1))
#################################
-# read the data from the xrdml files
-om,tt,psd = xu.io.getSeifert_map(sample+'_%02d.nja',[3,4],path="data")
+# read the data from the Seifert NJA files
+om, tt, psd = xu.io.getSeifert_map(sample + '_%02d.nja', [3, 4], path="data")
# convert angular coordinates to reciprocal space + correct for offsets
-[qx,qy,qz] = hxrd.Ang2Q(om,tt)
+[qx, qy, qz] = hxrd.Ang2Q(om, tt)
# calculate data on a regular grid of 200x201 points
-gridder = xu.Gridder2D(200,600)
-gridder(qy,qz,psd)
-INT = xu.maplog(gridder.gdata.transpose(),6,0)
+gridder = xu.Gridder2D(200, 600)
+gridder(qy, qz, psd)
+INT = xu.maplog(gridder.data.transpose(), 6, 0)
# plot the intensity as contour plot
-plt.figure(); plt.clf()
-cf = plt.contourf(gridder.xaxis, gridder.yaxis,INT,100,extend='min')
+plt.figure()
+plt.clf()
+cf = plt.contourf(gridder.xaxis, gridder.yaxis, INT, 100, extend='min')
plt.xlabel(r'$Q_{[110]}$ ($\AA^{-1}$)')
plt.ylabel(r'$Q_{[001]}$ ($\AA^{-1}$)')
cb = plt.colorbar(cf)
diff --git a/examples/xrayutilities_read_spec.py b/examples/xrayutilities_read_spec.py
index a492e7f..71f6710 100644
--- a/examples/xrayutilities_read_spec.py
+++ b/examples/xrayutilities_read_spec.py
@@ -42,58 +42,75 @@ mpl.rcParams['axes.grid'] = False
# global setting for the experiment
-sample = "test" # sample name used also as file name for the data file
-en = 8042.5 # x-ray energy in eV
-center_ch = 715.9 # center channel of the linear detector used in the experiment
-chpdeg = 345.28 # channels per degree of the linear detector (mounted along z direction, which corresponds to twotheta)
-roi=[100,1340] # region of interest of the detector
-
-# intensity normalizer function responsible for count time and absorber correction
-normalizer_detcorr = xu.IntensityNormalizer("MCA",mon="Monitor",time="Seconds",absfun=lambda d: d["detcorr"]/d["psd2"].astype(numpy.float))
-
-# substrate material used for Bragg peak calculation to correct for experimental offsets
+sample = "test" # sample name used also as file name for the data file
+en = 8042.5 # x-ray energy in eV
+# center channel of the linear detector used in the experiment
+center_ch = 715.9
+# channels per degree of the linear detector (mounted along z direction,
+# which corresponds to twotheta)
+chpdeg = 345.28
+roi = [100, 1340] # region of interest of the detector
+
+# intensity normalizer function responsible for count time and absorber
+# correction
+normalizer_detcorr = xu.IntensityNormalizer(
+ "MCA", mon="Monitor", time="Seconds",
+ absfun=lambda d: d["detcorr"] / d["psd2"].astype(numpy.float))
+
+# substrate material used for Bragg peak calculation to correct for
+# experimental offsets
InP = xu.materials.InP
-hxrd = xu.HXRD(InP.Q(1,1,-2),InP.Q(1,1,1),en=en)
+hxrd = xu.HXRD(InP.Q(1, 1, -2), InP.Q(1, 1, 1), en=en)
# configure linear detector
-hxrd.Ang2Q.init_linear('z-',center_ch,1500.,chpdeg=chpdeg,roi=roi)
+hxrd.Ang2Q.init_linear('z-', center_ch, 1500., chpdeg=chpdeg, roi=roi)
# read spec file and save to HDF5-file
# since reading is much faster from HDF5 once the data are transformed
-h5file = os.path.join("data",sample+".h5")
-try: s # try if spec file object already exist from a previous run of the script ("run -i" in ipython)
-except NameError: s = xu.io.SPECFile(sample+".spec",path="data")
-else: s.Update()
+h5file = os.path.join("data", sample + ".h5")
+try:
+ # try if spec file object already exist from a previous run of the script
+ # ("run -i" in ipython)
+ s
+except NameError:
+ s = xu.io.SPECFile(sample + ".spec.bz2", path="data")
+else:
+ s.Update()
s.Save2HDF5(h5file)
#################################
# InP (333) reciprocal space map
-omalign = 43.0529 # experimental aligned values
+omalign = 43.0529 # experimental aligned values
ttalign = 86.0733
-[omnominal,dummy,dummy,ttnominal] = hxrd.Q2Ang(InP.Q(3,3,3)) # nominal values of the substrate peak
+[omnominal, dummy, dummy, ttnominal] = hxrd.Q2Ang(
+ InP.Q(3, 3, 3)) # nominal values of the substrate peak
-# read the data from the HDF5 file (scan number:36, names of motors in spec file: omega= sample rocking, gamma = twotheta)
-[om,tt],MAP = xu.io.geth5_scan(h5file,36,'omega','gamma')
+# read the data from the HDF5 file (scan number:36, names of motors in
+# spec file: omega= sample rocking, gamma = twotheta)
+[om, tt], MAP = xu.io.geth5_scan(h5file, 36, 'omega', 'gamma')
# normalize the intensity values (absorber and count time corrections)
psdraw = normalizer_detcorr(MAP)
# remove unusable detector channels/regions (no averaging of detector channels)
psd = xu.blockAveragePSD(psdraw, 1, roi=roi)
# determine offset of substrate peak from experimental values (optional)
-omalign,ttalign,p,cov = xu.analysis.fit_bragg_peak(om,tt,psd,omalign,ttalign,hxrd,plot=False)
+omalign, ttalign, p, cov = xu.analysis.fit_bragg_peak(
+ om, tt, psd, omalign, ttalign, hxrd, plot=False)
# convert angular coordinates to reciprocal space + correct for offsets
-[qx,qy,qz] = hxrd.Ang2Q.linear(om,tt,delta=[omalign-omnominal, ttalign-ttnominal])
+[qx, qy, qz] = hxrd.Ang2Q.linear(om, tt, delta=[omalign - omnominal,
+ ttalign - ttnominal])
# calculate data on a regular grid of 200x201 points
-gridder = xu.Gridder2D(200,201)
-gridder(qy,qz,psd)
-INT = xu.maplog(gridder.gdata.transpose(),8.5,0)
+gridder = xu.Gridder2D(200, 201)
+gridder(qy, qz, psd)
+INT = xu.maplog(gridder.data.transpose(), 8.5, 0)
# plot the intensity as contour plot
-plt.figure(); plt.clf()
-cf = plt.contourf(gridder.xaxis, gridder.yaxis,INT,100,extend='min')
+plt.figure()
+plt.clf()
+cf = plt.contourf(gridder.xaxis, gridder.yaxis, INT, 100, extend='min')
plt.xlabel(r'$Q_{[11\bar2]}$ ($\AA^{-1}$)')
plt.ylabel(r'$Q_{[\bar1\bar1\bar1]}$ ($\AA^{-1}$)')
cb = plt.colorbar(cf)
@@ -103,37 +120,42 @@ cb.set_label(r"$\log($Int$)$ (cps)")
# The same again for a second (asymmetric peak)
# reciprocal space map around the InP (224)
-omalign = 59.550 # experimental aligned values
+omalign = 59.550 # experimental aligned values
ttalign = 80.099
+# nominal values of the substrate peak
+[omnominal, dummy, dummy, ttnominal] = hxrd.Q2Ang(InP.Q(2, 2, 4))
-[omnominal,dummy,dummy,ttnominal] = hxrd.Q2Ang(InP.Q(2,2,4)) # nominal values of the substrate peak
-
-# read the data from the HDF5 file (scan number:36, names of motors in spec file: omega= sample rocking, gamma = twotheta)
-[om,tt],MAP = xu.io.geth5_scan(h5file,(33,34,35),'omega','gamma')
+# read the data from the HDF5 file (scan number:36, names of motors in
+# spec file: omega= sample rocking, gamma = twotheta)
+[om, tt], MAP = xu.io.geth5_scan(h5file, (33, 34, 35), 'omega', 'gamma')
# normalize the intensity values (absorber and count time corrections)
psdraw = normalizer_detcorr(MAP)
# remove unusable detector channels/regions (no averaging of detector channels)
psd = xu.blockAveragePSD(psdraw, 1, roi=roi)
# determine offset of substrate peak from experimental values (optional)
-omalign,ttalign,p,cov = xu.analysis.fit_bragg_peak(om,tt,psd,omalign,ttalign,hxrd,plot=False)
+omalign, ttalign, p, cov = xu.analysis.fit_bragg_peak(
+ om, tt, psd, omalign, ttalign, hxrd, plot=False)
# convert angular coordinates to reciprocal space + correct for offsets
-[qx,qy,qz] = hxrd.Ang2Q.linear(om,tt,delta=[omalign-omnominal, ttalign-ttnominal])
+[qx, qy, qz] = hxrd.Ang2Q.linear(om, tt, delta=[omalign - omnominal,
+ ttalign - ttnominal])
# calculate data on a regular grid of 400x600 points
-gridder = xu.Gridder2D(400,600)
-gridder(qy,qz,psd)
+gridder = xu.Gridder2D(400, 600)
+gridder(qy, qz, psd)
# calculate intensity which should be plotted
-INT = xu.maplog(gridder.gdata.transpose(),8.5,0)
+INT = xu.maplog(gridder.data.transpose(), 8.5, 0)
# plot the intensity as contour plot
-plt.figure(); plt.clf()
-cf = plt.contourf(gridder.xaxis, gridder.yaxis,INT,100,extend='min')
-# levels = numpy.logspace(numpy.log10(INT[INT>0].min()/2.),numpy.log10(INT.max()),num=100)
-# norm = mpl.colors.LogNorm() should be used in future (not yet working in matplotlib)
+plt.figure()
+plt.clf()
+cf = plt.contourf(gridder.xaxis, gridder.yaxis, INT, 100, extend='min')
+# levels = numpy.logspace(numpy.log10(INT[INT>0].min()/2.),
+# numpy.log10(INT.max()),num=100)
+# norm = mpl.colors.LogNorm() should be used in future (not yet working in
+# matplotlib with extend='min')
plt.xlabel(r'$Q_{[11\bar2]}$ ($\AA^{-1}$)')
plt.ylabel(r'$Q_{[\bar1\bar1\bar1]}$ ($\AA^{-1}$)')
cb = plt.colorbar(cf)
cb.set_label(r"$\log($Int$)$ (cps)")
-
diff --git a/examples/xrayutilities_reflection_strength.py b/examples/xrayutilities_reflection_strength.py
index 3c77bc3..192433a 100644
--- a/examples/xrayutilities_reflection_strength.py
+++ b/examples/xrayutilities_reflection_strength.py
@@ -20,11 +20,11 @@ import numpy
# defining material and experimental setup
InAs = xu.materials.InAs
-energy= 8048 # eV
+energy = 8048 # eV
# calculate the structure factor for InAs (111) (222) (333)
-hkllist = [[1,1,1],[2,2,2],[3,3,3]]
+hkllist = [[1, 1, 1], [2, 2, 2], [3, 3, 3]]
for hkl in hkllist:
qvec = InAs.Q(hkl)
- F = InAs.StructureFactor(qvec,energy)
- print((" |F| = %8.3f" %numpy.abs(F)))
+ F = InAs.StructureFactor(qvec, energy)
+ print(" |F| = %8.3f" % numpy.abs(F))
diff --git a/setup.py b/setup.py
index e64bbbd..b79ee37 100644
--- a/setup.py
+++ b/setup.py
@@ -24,37 +24,37 @@ import numpy
import sys
cliopts = []
-cliopts.append(("without-openmp",None,"build without OpenMP support"))
+cliopts.append(("without-openmp", None, "build without OpenMP support"))
-options = FancyGetopt(option_table = cliopts)
+options = FancyGetopt(option_table=cliopts)
-#first read all the arguments passed to the script
-#we need to do this otherwise the --help commands would not work
+# first read all the arguments passed to the script
+# we need to do this otherwise the --help commands would not work
args = sys.argv[1:]
try:
- #search the arguments for options we would like to use
- #get new args with the custom options stripped away
- args,opts = options.getopt(args)
+ # search the arguments for options we would like to use
+ # get new args with the custom options stripped away
+ args, opts = options.getopt(args)
except:
pass
-#set default flags
+# set default flags
without_openmp = False
-for opts,values in options.get_option_order():
+for opts, values in options.get_option_order():
if opts == "without-openmp":
without_openmp = True
-copt = {'msvc' : [],
- 'mingw32' : ['-std=c99'],
- 'unix' : ['-std=c99'] }
-lopt = {'mingw32' : [],
- 'unix' : [] }
+copt = {'msvc': [],
+ 'mingw32': ['-std=c99'],
+ 'unix': ['-std=c99']}
+lopt = {'mingw32': [],
+ 'unix': []}
user_macros = []
if not without_openmp:
- user_macros = [('__OPENMP__',None)]
+ user_macros = [('__OPENMP__', None)]
copt["msvc"].append('/openmp')
copt["mingw32"].append("-fopenmp")
copt["unix"].append("-fopenmp")
@@ -62,16 +62,16 @@ if not without_openmp:
lopt["unix"].append("-lgomp")
-class build_ext_subclass( build_ext ):
+class build_ext_subclass(build_ext):
def build_extensions(self):
c = self.compiler.compiler_type
# set custom compiler options
if c in list(copt.keys()):
for e in self.extensions:
- e.extra_compile_args = copt[ c ]
+ e.extra_compile_args = copt[c]
if c in list(lopt.keys()):
for e in self.extensions:
- e.extra_link_args = lopt[ c ]
+ e.extra_link_args = lopt[c]
build_ext.build_extensions(self)
cmdclass = {'build_ext': build_ext_subclass}
@@ -79,15 +79,19 @@ cmdclass = {'build_ext': build_ext_subclass}
with open('README.txt') as f:
long_description = f.read()
-extmodul = Extension('xrayutilities.cxrayutilities',
- sources = [os.path.join('xrayutilities','src','cxrayutilities.c'),
- os.path.join('xrayutilities','src','gridder_utils.c'),
- os.path.join('xrayutilities','src','gridder2d.c'),
- os.path.join('xrayutilities','src','block_average.c'),
- os.path.join('xrayutilities','src','qconversion.c'),
- os.path.join('xrayutilities','src','gridder3d.c'),
- os.path.join('xrayutilities','src','file_io.c')],
- define_macros = user_macros)
+extmodul = Extension(
+ 'xrayutilities.cxrayutilities',
+ sources=[os.path.join('xrayutilities', 'src', 'cxrayutilities.c'),
+ os.path.join('xrayutilities', 'src', 'gridder_utils.c'),
+ os.path.join('xrayutilities', 'src', 'gridder1d.c'),
+ os.path.join('xrayutilities', 'src', 'gridder2d.c'),
+ os.path.join('xrayutilities', 'src', 'block_average.c'),
+ os.path.join('xrayutilities', 'src', 'qconversion.c'),
+ os.path.join('xrayutilities', 'src', 'gridder3d.c'),
+ os.path.join('xrayutilities', 'src', 'file_io.c')
+ ],
+ define_macros=user_macros
+ )
try:
import sphinx
@@ -114,28 +118,38 @@ try:
except ImportError:
pass
-setup(name="xrayutilities",
- version="1.0.4",
- author="Eugen Wintersberger, Dominik Kriegner",
- description="package for x-ray diffraction data evaluation",
- classifiers=["Topic :: Scientific/Engineering :: Physics",
- "Intended Audience :: Science/Research",
- "Development Status :: 4 - Beta",
- "License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)"],
- long_description=long_description,
- author_email="eugen.wintersberger at desy.de, dominik.kriegner at gmail.com",
- maintainer="Dominik Kriegner",
- maintainer_email="dominik.kriegner at gmail.com",
- packages=["xrayutilities","xrayutilities.math","xrayutilities.io","xrayutilities.materials",
- "xrayutilities.analysis"],
- package_data={
- "xrayutilities":["*.conf"],
- "xrayutilities.materials":[os.path.join("data","*.db"),os.path.join("data","*.cif")]},
- requires=['numpy','scipy','matplotlib','tables'],
- include_dirs = [numpy.get_include()],
- ext_modules = [extmodul],
- cmdclass = cmdclass,
- url="http://xrayutilities.sourceforge.net",
- license="GPLv2",
- script_args = args
- )
+setup(
+ name="xrayutilities",
+ version="1.1.0",
+ author="Eugen Wintersberger, Dominik Kriegner",
+ description="package for x-ray diffraction data evaluation",
+ classifiers=[
+ "Topic :: Scientific/Engineering :: Physics",
+ "Intended Audience :: Science/Research",
+ "Development Status :: 4 - Beta",
+ "License :: OSI Approved :: GNU General Public License v2 or later "
+ "(GPLv2+)"
+ ],
+ long_description=long_description,
+ author_email="eugen.wintersberger at desy.de, dominik.kriegner at gmail.com",
+ maintainer="Dominik Kriegner",
+ maintainer_email="dominik.kriegner at gmail.com",
+ packages=[
+ "xrayutilities", "xrayutilities.math", "xrayutilities.io",
+ "xrayutilities.materials", "xrayutilities.analysis"
+ ],
+ package_data={
+ "xrayutilities": ["*.conf"],
+ "xrayutilities.materials": [
+ os.path.join("data", "*.db"),
+ os.path.join("data", "*.cif")
+ ]
+ },
+ requires=['numpy', 'scipy', 'matplotlib', 'tables'],
+ include_dirs=[numpy.get_include()],
+ ext_modules=[extmodul],
+ cmdclass=cmdclass,
+ url="http://xrayutilities.sourceforge.net",
+ license="GPLv2",
+ script_args=args
+ )
diff --git a/xrayutilities.pdf b/xrayutilities.pdf
index 9628705..3ad9b72 100644
Binary files a/xrayutilities.pdf and b/xrayutilities.pdf differ
diff --git a/xrayutilities/__init__.py b/xrayutilities/__init__.py
index e0d7a3d..d95efac 100644
--- a/xrayutilities/__init__.py
+++ b/xrayutilities/__init__.py
@@ -14,15 +14,15 @@
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
# Copyright (C) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
-# Copyright (C) 2009-2011 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2009-2014 Dominik Kriegner <dominik.kriegner at gmail.com>
"""
-xrayutilities is a Python package for assisting with x-ray diffraction experiments. Its the
-python package included in *xrayutilities*.
+xrayutilities is a Python package for assisting with x-ray diffraction
+experiments. Its the python package included in *xrayutilities*.
It helps with planning experiments as well as analyzing the data.
-Authors:
+Authors:
Dominik Kriegner <dominik.kriegner at gmail.com> and
Eugen Wintersberger <eugen.wintersberger at desy.de>
"""
@@ -43,16 +43,21 @@ from .experiment import GISAXS
from .experiment import Powder
from .experiment import QConversion
+from .q2ang_fit import Q2AngFit
+
from .normalize import blockAverage1D
from .normalize import blockAverage2D
from .normalize import blockAveragePSD
from .normalize import IntensityNormalizer
+from .gridder import npyGridder1D
from .gridder import Gridder1D
from .gridder2d import Gridder2D
+from .gridder2d import Gridder2DList
from .gridder3d import Gridder3D
from .utilities import maplog
from .utilities import lam2en
+from .utilities import en2lam
from .utilities import wavelength
from .utilities import energy
diff --git a/xrayutilities/analysis/line_cuts.py b/xrayutilities/analysis/line_cuts.py
index cbebf34..02c53db 100644
--- a/xrayutilities/analysis/line_cuts.py
+++ b/xrayutilities/analysis/line_cuts.py
@@ -21,10 +21,12 @@ import numpy
from .. import config
from .. import experiment
-def fwhm_exp(pos,data):
+
+def fwhm_exp(pos, data):
"""
function to determine the full width at half maximum value of experimental
- data. Please check the obtained value visually (noise influences the result)
+ data. Please check the obtained value visually (noise influences the
+ result)
Parameter
---------
@@ -43,31 +45,34 @@ def fwhm_exp(pos,data):
# determine left side half value position
try:
- pls = pos[:p0][datal<m/2.][-1]
- pll = pos[:p0][datal>m/2.][0]
- ds = data[pos==pls][0]
- dl = data[pos==pll][0]
- pl = pls + (pll-pls)*(m/2. - ds)/(dl - ds)
+ pls = pos[:p0][datal < m / 2.][-1]
+ pll = pos[:p0][datal > m / 2.][0]
+ ds = data[pos == pls][0]
+ dl = data[pos == pll][0]
+ pl = pls + (pll - pls) * (m / 2. - ds) / (dl - ds)
except IndexError:
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.analysis.fwhm_exp: warning: left side half value could not be determined -> returns 2*hwhm")
- pl=0
+ print("XU.analysis.fwhm_exp: warning: left side half value could"
+ " not be determined -> returns 2*hwhm")
+ pl = 0
# determine right side half value position
try:
- prs = pos[p0:][datar<m/2.][0]
- prl = pos[p0:][datar>m/2.][-1]
- ds = data[pos==prs][0]
- dl = data[pos==prl][0]
- pr = prs + (prl-prs)*(m/2. - ds)/(dl - ds)
+ prs = pos[p0:][datar < m / 2.][0]
+ prl = pos[p0:][datar > m / 2.][-1]
+ ds = data[pos == prs][0]
+ dl = data[pos == prl][0]
+ pr = prs + (prl - prs) * (m / 2. - ds) / (dl - ds)
except IndexError:
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.analysis.fwhm_exp: warning: right side half value could not be determined -> returns 2*hwhm")
- pr=0
+ print("XU.analysis.fwhm_exp: warning: right side half value could"
+ " not be determined -> returns 2*hwhm")
+ pr = 0
return numpy.abs(pr - pl)
-def getindex(x,y,xgrid,ygrid):
+
+def getindex(x, y, xgrid, ygrid):
"""
gives the indices of the point x,y in the grid given by xgrid ygrid
xgrid,ygrid must be arrays containing equidistant points
@@ -81,20 +86,25 @@ def getindex(x,y,xgrid,ygrid):
-------
ix,iy: index of the closest gridpoint (lower left) of the point (x,y)
"""
- dx = xgrid[1]-xgrid[0]
- dy = ygrid[1]-ygrid[0]
+ dx = xgrid[1] - xgrid[0]
+ dy = ygrid[1] - ygrid[0]
- ix = int((x-xgrid[0])/dx)
- iy = int((y-ygrid[0])/dy)
+ ix = int((x - xgrid[0]) / dx)
+ iy = int((y - ygrid[0]) / dy)
- #check if index is in range of the given grid
+ # check if index is in range of the given grid
# to speed things up this is assumed to be the case
- #if(ix<0 or ix>xgrid.size): print("Warning: point (%8.4f, %8.4f) out of range in first coordinate!" %(x,y) )
- #if(iy<0 or iy>ygrid.size): print("Warning: point (%8.4f, %8.4f) out of range in second coordinate!" %(x,y) )
+ # if (ix < 0 or ix > xgrid.size):
+ # print("Warning: point (%8.4f, %8.4f) out of range in first "
+ # "coordinate!" %(x,y) )
+ # if (iy < 0 or iy > ygrid.size):
+ # print("Warning: point (%8.4f, %8.4f) out of range in second "
+ # "coordinate!" %(x,y) )
+
+ return ix, iy
- return ix,iy
-def get_qx_scan(qx,qz,intensity,qzpos,**kwargs):
+def get_qx_scan(qx, qz, intensity, qzpos, **kwargs):
"""
extract qx line scan at position qzpos from a
gridded reciprocal space map by taking the closest line of the
@@ -104,18 +114,21 @@ def get_qx_scan(qx,qz,intensity,qzpos,**kwargs):
----------
qx: equidistant array of qx momentum transfer
qz: equidistant array of qz momentum transfer
- intensity: 2D array of gridded reciprocal space intensity with shape (qx.size,qz.size)
+ intensity: 2D array of gridded reciprocal space intensity with shape
+ (qx.size,qz.size)
qzpos: position at which the line scan should be extracted
**kwargs: possible keyword arguments:
qrange: integration range perpendicular to scan direction
qmin,qmax: minimum and maximum value of extracted scan axis
- bounds: flag to specify if the scan bounds of the extracted scan should be returned (default:False)
+ bounds: flag to specify if the scan bounds of the extracted scan should
+ be returned (default:False)
Returns
-------
qx,qxint: qx scan coordinates and intensities (bounds=False)
- qx,qxint,(qxb,qyb): qx scan coordinates and intensities + scan bounds for plotting
+ qx,qxint,(qxb,qyb): qx scan coordinates and intensities + scan bounds for
+ plotting
Example
-------
@@ -123,67 +136,84 @@ def get_qx_scan(qx,qz,intensity,qzpos,**kwargs):
"""
if qzpos < qz.min() or qzpos > qz.max():
- raise ValueError("given qzpos is not in the range of the given qz axis")
+ raise ValueError("given qzpos is not in the range of the given qz "
+ "axis")
- if intensity.shape != (qx.size,qz.size):
- raise ValueError("shape of given intensity does not match to (qx.size,qz.size)")
+ if intensity.shape != (qx.size, qz.size):
+ raise ValueError("shape of given intensity does not match "
+ "to (qx.size,qz.size)")
if 'qmin' in kwargs:
- qxmin = max(qx.min(),kwargs['qmin'])
- else: qxmin = qx.min()
+ qxmin = max(qx.min(), kwargs['qmin'])
+ else:
+ qxmin = qx.min()
if 'qmax' in kwargs:
- qxmax = min(qx.max(),kwargs['qmax'])
- else: qxmax = qx.max()
+ qxmax = min(qx.max(), kwargs['qmax'])
+ else:
+ qxmax = qx.max()
if 'qrange' in kwargs:
qrange = kwargs['qrange']
- else: qrange = 0.
+ else:
+ qrange = 0.
if 'bounds' in kwargs:
bounds = kwargs['bounds']
- else: bounds = False
+ else:
+ bounds = False
# find line corresponding to qzpos
- ixmin,izmin = getindex(qxmin,qzpos-qrange/2.,qx,qz)
- ixmax,izmax = getindex(qxmax,qzpos+qrange/2.,qx,qz)
+ ixmin, izmin = getindex(qxmin, qzpos - qrange / 2., qx, qz)
+ ixmax, izmax = getindex(qxmax, qzpos + qrange / 2., qx, qz)
if ('qmin' not in kwargs) and ('qmax' not in kwargs):
- ixmin = 0; ixmax = qx.size
+ ixmin = 0
+ ixmax = qx.size
# scan bounds for plotting if requested
- qxbounds = (numpy.array((qxmin,qxmax,qxmax,qxmin,qxmin)), \
- numpy.array((qzpos-qrange/2.,qzpos-qrange/2.,qzpos+qrange/2.,qzpos+qrange/2.,qzpos-qrange/2.)))
+ qxbounds = (numpy.array((qxmin, qxmax, qxmax, qxmin, qxmin)),
+ numpy.array((qzpos - qrange / 2., qzpos - qrange / 2.,
+ qzpos + qrange / 2., qzpos + qrange / 2.,
+ qzpos - qrange / 2.)))
if qrange > 0:
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.analysis.get_q[x,z]_scan: %d points used for integration" %(izmax-izmin+1))
+ print("XU.analysis.get_q[x,z]_scan: %d points used "
+ "for integration" % (izmax - izmin + 1))
if bounds:
- return qx[ixmin:ixmax+1],intensity[ixmin:ixmax+1,izmin:izmax+1].sum(axis=1)/(izmax-izmin+1),qxbounds
+ return qx[ixmin:ixmax + 1], intensity[ixmin:ixmax + 1,
+ izmin:izmax + 1].sum(axis=1)\
+ / (izmax - izmin + 1), qxbounds
else:
- return qx[ixmin:ixmax+1],intensity[ixmin:ixmax+1,izmin:izmax+1].sum(axis=1)/(izmax-izmin+1)
+ return qx[ixmin:ixmax + 1], intensity[ixmin:ixmax + 1,
+ izmin:izmax + 1].sum(axis=1)\
+ / (izmax - izmin + 1)
else:
if bounds:
- return qx[ixmin:ixmax+1],intensity[ixmin:ixmax+1,izmin],qxbounds
+ return qx[ixmin:ixmax + 1], intensity[ixmin:ixmax + 1,
+ izmin], qxbounds
else:
- return qx[ixmin:ixmax+1],intensity[ixmin:ixmax+1,izmin]
+ return qx[ixmin:ixmax + 1], intensity[ixmin:ixmax + 1, izmin]
-def get_qz_scan_int(qx,qz,intensity,qxpos,**kwargs):
+def get_qz_scan_int(qx, qz, intensity, qxpos, **kwargs):
"""
- extracts a qz scan from a gridded reciprocal space map with integration along
- omega (sample rocking angle) or 2theta direction
+ extracts a qz scan from a gridded reciprocal space map with integration
+ along omega (sample rocking angle) or 2theta direction
Parameters
----------
qx: equidistant array of qx momentum transfer
qz: equidistant array of qz momentum transfer
- intensity: 2D array of gridded reciprocal space intensity with shape (qx.size,qz.size)
+ intensity: 2D array of gridded reciprocal space intensity with shape
+ (qx.size,qz.size)
qxpos: position at which the line scan should be extracted
**kwargs: possible keyword arguments:
angrange: integration range in angular direction
qmin,qmax: minimum and maximum value of extracted scan axis
- bounds: flag to specify if the scan bounds of the extracted scan should be returned (default:False)
+ bounds: flag to specify if the scan bounds of the extracted scan should
+ be returned (default:False)
intdir: integration direction
'omega': sample rocking angle (default)
'2theta': scattering angle
@@ -191,7 +221,8 @@ def get_qz_scan_int(qx,qz,intensity,qxpos,**kwargs):
Returns
-------
qz,qzint: qz scan coordinates and intensities (bounds=False)
- qz,qzint,(qzb,qzb): qz scan coordinates and intensities + scan bounds for plotting
+ qz,qzint,(qzb,qzb): qz scan coordinates and intensities + scan bounds for
+ plotting
Example
-------
@@ -200,9 +231,9 @@ def get_qz_scan_int(qx,qz,intensity,qxpos,**kwargs):
if 'lam' in kwargs:
lam = kwargs['lam']
- exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam,geometry='real')
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1], wl=lam, geometry='real')
else:
- exp = experiment.HXRD([1,0,0],[0,0,1])
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1])
if 'angrange' in kwargs:
angrange = kwargs['angrange']
@@ -210,122 +241,140 @@ def get_qz_scan_int(qx,qz,intensity,qxpos,**kwargs):
angrange = 0.
if 'qmin' in kwargs:
- qzmin = max(qz.min(),kwargs['qmin'])
- else: qzmin = qz.min()
+ qzmin = max(qz.min(), kwargs['qmin'])
+ else:
+ qzmin = qz.min()
if 'qmax' in kwargs:
- qzmax = min(qz.max(),kwargs['qmax'])
- else: qzmax = qz.max()
+ qzmax = min(qz.max(), kwargs['qmax'])
+ else:
+ qzmax = qz.max()
if 'bounds' in kwargs:
bounds = kwargs['bounds']
- else: bounds = False
+ else:
+ bounds = False
if 'intdir' in kwargs:
- if kwargs['intdir'] in ['omega','2theta']:
+ if kwargs['intdir'] in ['omega', '2theta']:
intdir = kwargs['intdir']
else:
- print("XU:analysis.get_qz_scan_int: invalid intdir given; using 'omega'")
+ print("XU:analysis.get_qz_scan_int: invalid intdir given; "
+ "using 'omega'")
intdir = 'omega'
- else: intdir = 'omega'
+ else:
+ intdir = 'omega'
# find line corresponding to qxpos
- ixpos,izmax = getindex(qxpos,qzmax,qx,qz)
- ixpos,izmin = getindex(qxpos,qzmin,qx,qz)
+ ixpos, izmax = getindex(qxpos, qzmax, qx, qz)
+ ixpos, izmin = getindex(qxpos, qzmin, qx, qz)
if ('qmin' not in kwargs) and ('qmax' not in kwargs):
- izmin = 0; izmax = qz.size
+ izmin = 0
+ izmax = qz.size
- dom_m = angrange/2.
- dom_p = angrange/2.
- dtt = angrange/2.
+ dom_m = angrange / 2.
+ dom_p = angrange / 2.
+ dtt = angrange / 2.
qxp = qx[ixpos]
qzcenter = qz[izmin:izmax]
- intscan = numpy.zeros(numpy.abs(izmax-izmin))
+ intscan = numpy.zeros(numpy.abs(izmax - izmin))
# integration for omega direction
- if intdir=='omega':
+ if intdir == 'omega':
for i in range(len(qzcenter)):
qzp = qzcenter[i]
- omc,dummy,dummy,ttc = exp.Q2Ang(0,qxp,qzp,trans=False)
- if i==0:
- dummy,rxmin,rzmin = exp.Ang2Q(omc-dom_m,ttc)
- dummy,rxmax,rzmax = exp.Ang2Q(omc+dom_p,ttc)
- ixmin,dummy = getindex(rxmin,rzmin,qx,qz)
- ixmax,dummy = getindex(rxmax,rzmax,qx,qz)
- nsubscans = numpy.abs(ixmax-ixmin)
- if nsubscans <= 1: nsubscans=2
-
- omscan = numpy.linspace(omc-dom_m,omc+dom_p,nsubscans)
+ omc, dummy, dummy, ttc = exp.Q2Ang(0, qxp, qzp, trans=False)
+ if i == 0:
+ dummy, rxmin, rzmin = exp.Ang2Q(omc - dom_m, ttc)
+ dummy, rxmax, rzmax = exp.Ang2Q(omc + dom_p, ttc)
+ ixmin, dummy = getindex(rxmin, rzmin, qx, qz)
+ ixmax, dummy = getindex(rxmax, rzmax, qx, qz)
+ nsubscans = numpy.abs(ixmax - ixmin)
+ if nsubscans <= 1:
+ nsubscans = 2
+
+ omscan = numpy.linspace(omc - dom_m, omc + dom_p, nsubscans)
ns = 0
for om in omscan:
- dummy,rx,rz = exp.Ang2Q(om,ttc)
- ix,iz = getindex(rx,rz,qx,qz)
- if (ix>=0 and ix<qx.size and iz>=0 and iz < qz.size):
- intscan[i] += intensity[ix,iz]
- ns+=1
+ dummy, rx, rz = exp.Ang2Q(om, ttc)
+ ix, iz = getindex(rx, rz, qx, qz)
+ if (ix >= 0 and ix < qx.size and iz >= 0 and iz < qz.size):
+ intscan[i] += intensity[ix, iz]
+ ns += 1
intscan[i] /= float(ns)
else:
# integration for 2theta direction
for i in range(len(qzcenter)):
qzp = qzcenter[i]
- omc,dummy,dummy,ttc = exp.Q2Ang(0,qxp,qzp,trans=False)
- if i==0:
- dummy,rxmin,rzmin = exp.Ang2Q(omc,ttc-dtt)
- dummy,rxmax,rzmax = exp.Ang2Q(omc,ttc+dtt)
- ixmin,izmin = getindex(rxmin,rzmin,qx,qz)
- ixmax,izmax = getindex(rxmax,rzmax,qx,qz)
- nsubscans = int(numpy.sqrt((numpy.abs(ixmax-ixmin)**2 + numpy.abs(izmax-izmin)**2)))
- if nsubscans <= 1: nsubscans=2
-
- ttscan = numpy.linspace(ttc-dtt,ttc+dtt,nsubscans)
+ omc, dummy, dummy, ttc = exp.Q2Ang(0, qxp, qzp, trans=False)
+ if i == 0:
+ dummy, rxmin, rzmin = exp.Ang2Q(omc, ttc - dtt)
+ dummy, rxmax, rzmax = exp.Ang2Q(omc, ttc + dtt)
+ ixmin, izmin = getindex(rxmin, rzmin, qx, qz)
+ ixmax, izmax = getindex(rxmax, rzmax, qx, qz)
+ nsubscans = int(numpy.sqrt((numpy.abs(ixmax - ixmin) ** 2 +
+ numpy.abs(izmax - izmin) ** 2)))
+ if nsubscans <= 1:
+ nsubscans = 2
+
+ ttscan = numpy.linspace(ttc - dtt, ttc + dtt, nsubscans)
ns = 0
for tt in ttscan:
- dummy,rx,rz = exp.Ang2Q(omc,tt)
- ix,iz = getindex(rx,rz,qx,qz)
- if (ix>=0 and ix<qx.size and iz>=0 and iz < qz.size):
- intscan[i] += intensity[ix,iz]
- ns+=1
+ dummy, rx, rz = exp.Ang2Q(omc, tt)
+ ix, iz = getindex(rx, rz, qx, qz)
+ if (ix >= 0 and ix < qx.size and iz >= 0 and iz < qz.size):
+ intscan[i] += intensity[ix, iz]
+ ns += 1
intscan[i] /= float(ns)
# bounds
qxb = numpy.zeros(0)
qzb = numpy.zeros(0)
- omc,dummy,dummy,ttc = exp.Q2Ang(0,qxp,qzcenter[0],trans=False)
+ omc, dummy, dummy, ttc = exp.Q2Ang(0, qxp, qzcenter[0], trans=False)
- if intdir=='omega':
+ if intdir == 'omega':
# determine bounds for case of omega integration
- dummy,qxbp,qzbp = exp.Ang2Q(numpy.linspace(omc-dom_m,omc+dom_p,nsubscans),numpy.ones(nsubscans)*ttc)
- qend = (qxbp[0],qzbp[0])
-
- qxb = numpy.append(qxb,qxbp)
- qzb = numpy.append(qzb,qzbp)
-
- omc,dummy,dummy,ttc = exp.Q2Ang(0,qxp,qzcenter[-1],trans=False)
- dummy,qxbp,qzbp = exp.Ang2Q(numpy.linspace(omc+dom_p,omc-dom_m,nsubscans),numpy.ones(nsubscans)*ttc)
+ dummy, qxbp, qzbp = exp.Ang2Q(
+ numpy.linspace(omc - dom_m, omc + dom_p, nsubscans),
+ numpy.ones(nsubscans) * ttc)
+ qend = (qxbp[0], qzbp[0])
+
+ qxb = numpy.append(qxb, qxbp)
+ qzb = numpy.append(qzb, qzbp)
+
+ omc, dummy, dummy, ttc = exp.Q2Ang(0, qxp, qzcenter[-1], trans=False)
+ dummy, qxbp, qzbp = exp.Ang2Q(
+ numpy.linspace(omc + dom_p, omc - dom_m, nsubscans),
+ numpy.ones(nsubscans) * ttc)
else:
# determine bounds for case of 2theta integration
- dummy,qxbp,qzbp = exp.Ang2Q(numpy.ones(nsubscans)*omc,numpy.linspace(ttc-dtt,ttc+dtt,nsubscans))
- qend = (qxbp[0],qzbp[0])
+ dummy, qxbp, qzbp = exp.Ang2Q(
+ numpy.ones(nsubscans) * omc,
+ numpy.linspace(ttc - dtt, ttc + dtt, nsubscans))
+ qend = (qxbp[0], qzbp[0])
- qxb = numpy.append(qxb,qxbp)
- qzb = numpy.append(qzb,qzbp)
+ qxb = numpy.append(qxb, qxbp)
+ qzb = numpy.append(qzb, qzbp)
- omc,dummy,dummy,ttc = exp.Q2Ang(0,qxp,qzcenter[-1],trans=False)
- dummy,qxbp,qzbp = exp.Ang2Q(numpy.ones(nsubscans)*omc,numpy.linspace(ttc+dtt,ttc-dtt,nsubscans))
+ omc, dummy, dummy, ttc = exp.Q2Ang(0, qxp, qzcenter[-1], trans=False)
+ dummy, qxbp, qzbp = exp.Ang2Q(
+ numpy.ones(nsubscans) * omc,
+ numpy.linspace(ttc + dtt, ttc - dtt, nsubscans))
- qxb = numpy.append(qxb,qxbp)
- qzb = numpy.append(qzb,qzbp)
- qxb = numpy.append(qxb,qend[0])
- qzb = numpy.append(qzb,qend[1])
+ qxb = numpy.append(qxb, qxbp)
+ qzb = numpy.append(qzb, qzbp)
+ qxb = numpy.append(qxb, qend[0])
+ qzb = numpy.append(qzb, qend[1])
if bounds:
- return qzcenter,intscan,(qxb,qzb)
+ return qzcenter, intscan, (qxb, qzb)
else:
- return qzcenter,intscan
+ return qzcenter, intscan
+
-def get_qz_scan(qx,qz,intensity,qxpos,**kwargs):
+def get_qz_scan(qx, qz, intensity, qxpos, **kwargs):
"""
extract qz line scan at position qxpos from a
gridded reciprocal space map by taking the closest line of the
@@ -335,7 +384,8 @@ def get_qz_scan(qx,qz,intensity,qxpos,**kwargs):
----------
qx: equidistant array of qx momentum transfer
qz: equidistant array of qz momentum transfer
- intensity: 2D array of gridded reciprocal space intensity with shape (qx.size,qz.size)
+ intensity: 2D array of gridded reciprocal space intensity with shape
+ (qx.size,qz.size)
qxpos: position at which the line scan should be extracted
**kwargs: possible keyword arguments:
@@ -353,16 +403,19 @@ def get_qz_scan(qx,qz,intensity,qxpos,**kwargs):
if 'bounds' in kwargs:
bounds = kwargs['bounds']
- else: bounds = False
+ else:
+ bounds = False
if bounds:
- qzc,qzcint,(qzb,qxb) = get_qx_scan(qz,qx,intensity.transpose(),qxpos,**kwargs)
- return qzc,qzcint,(qxb,qzb)
+ qzc, qzcint, (qzb, qxb) = get_qx_scan(qz, qx, intensity.transpose(),
+ qxpos, **kwargs)
+ return qzc, qzcint, (qxb, qzb)
else:
- return get_qx_scan(qz,qx,intensity.transpose(),qxpos,**kwargs)
+ return get_qx_scan(qz, qx, intensity.transpose(), qxpos, **kwargs)
-def get_omega_scan_q(qx,qz,intensity,qxcenter,qzcenter,omrange,npoints,**kwargs):
+def get_omega_scan_q(qx, qz, intensity, qxcenter, qzcenter,
+ omrange, npoints, **kwargs):
"""
extracts an omega scan from a gridded reciprocal space map
@@ -370,7 +423,8 @@ def get_omega_scan_q(qx,qz,intensity,qxcenter,qzcenter,omrange,npoints,**kwargs)
----------
qx: equidistant array of qx momentum transfer
qz: equidistant array of qz momentum transfer
- intensity: 2D array of gridded reciprocal space intensity with shape (qx.size,qz.size)
+ intensity: 2D array of gridded reciprocal space intensity with shape
+ (qx.size,qz.size)
qxcenter: qx-position at which the omega scan should be extracted
qzcenter: qz-position at which the omega scan should be extracted
omrange: range of the omega scan to extract
@@ -380,14 +434,17 @@ def get_omega_scan_q(qx,qz,intensity,qxcenter,qzcenter,omrange,npoints,**kwargs)
qrange: integration range perpendicular to scan direction
Nint: number of subscans used for the integration (optionally)
lam: wavelength for use in the conversion to angular coordinates
- relative: determines if absolute or relative omega positions are returned (default: True)
- bounds: flag to specify if the scan bounds should be returned (default: False)
+ relative: determines if absolute or relative omega positions are returned
+ (default: True)
+ bounds: flag to specify if the scan bounds should be returne;
+ (default: False)
Returns
-------
om,omint: omega scan coordinates and intensities (bounds=False)
om,omint,(qxb,qzb): omega scan coordinates and intensities +
- reciprocal space bounds of the extraced scan (bounds=True)
+ reciprocal space bounds of the extraced scan
+ (bounds=True)
Example
-------
@@ -396,17 +453,20 @@ def get_omega_scan_q(qx,qz,intensity,qxcenter,qzcenter,omrange,npoints,**kwargs)
if 'lam' in kwargs:
lam = kwargs['lam']
- exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1], wl=lam)
else:
- exp = experiment.HXRD([1,0,0],[0,0,1])
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1])
# angular coordinates of scan center
- omcenter,dummy,dummy,ttcenter = exp.Q2Ang(0,qxcenter,qzcenter,trans=False,geometry="real")
+ omcenter, dummy, dummy, ttcenter = exp.Q2Ang(
+ 0, qxcenter, qzcenter, trans=False, geometry="real")
- return get_omega_scan_ang(qx,qz,intensity,omcenter,ttcenter,omrange,npoints,**kwargs)
+ return get_omega_scan_ang(qx, qz, intensity, omcenter, ttcenter,
+ omrange, npoints, **kwargs)
-def get_omega_scan_ang(qx,qz,intensity,omcenter,ttcenter,omrange,npoints,**kwargs):
+def get_omega_scan_ang(qx, qz, intensity, omcenter, ttcenter,
+ omrange, npoints, **kwargs):
"""
extracts an omega scan from a gridded reciprocal space map
@@ -414,7 +474,8 @@ def get_omega_scan_ang(qx,qz,intensity,omcenter,ttcenter,omrange,npoints,**kwarg
----------
qx: equidistant array of qx momentum transfer
qz: equidistant array of qz momentum transfer
- intensity: 2D array of gridded reciprocal space intensity with shape (qx.size,qz.size)
+ intensity: 2D array of gridded reciprocal space intensity with shape
+ (qx.size,qz.size)
omcenter: omega-position at which the omega scan should be extracted
ttcenter: 2theta-position at which the omega scan should be extracted
omrange: range of the omega scan to extract
@@ -424,14 +485,17 @@ def get_omega_scan_ang(qx,qz,intensity,omcenter,ttcenter,omrange,npoints,**kwarg
qrange: integration range perpendicular to scan direction
Nint: number of subscans used for the integration (optionally)
lam: wavelength for use in the conversion to angular coordinates
- relative: determines if absolute or relative omega positions are returned (default: True)
- bounds: flag to specify if the scan bounds should be returned (default: False)
+ relative: determines if absolute or relative omega positions are returned
+ (default: True)
+ bounds: flag to specify if the scan bounds should be returned
+ (default: False)
Returns
-------
om,omint: omega scan coordinates and intensities (bounds=False)
om,omint,(qxb,qzb): omega scan coordinates and intensities +
- reciprocal space bounds of the extraced scan (bounds=True)
+ reciprocal space bounds of the extraced scan
+ (bounds=True)
Example
-------
@@ -440,68 +504,90 @@ def get_omega_scan_ang(qx,qz,intensity,omcenter,ttcenter,omrange,npoints,**kwarg
if 'lam' in kwargs:
lam = kwargs['lam']
- exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1], wl=lam)
else:
- exp = experiment.HXRD([1,0,0],[0,0,1])
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1])
if 'relative' in kwargs:
relative = kwargs['relative']
- else: relative = True
+ else:
+ relative = True
if 'qrange' in kwargs:
qrange = kwargs['qrange']
else:
qrange = 0.
- dummy,qxcenter,qzcenter = exp.Ang2Q(omcenter,ttcenter)
- qxcenter = qxcenter[0]; qzcenter = qzcenter[0]
- dom_m = exp.Q2Ang(0.,0.,numpy.sqrt(qxcenter**2+qzcenter**2),trans=False)[0] - exp.Q2Ang(0.,0.,numpy.sqrt(qxcenter**2+qzcenter**2)-qrange/2.,trans=False)[0]
- dom_p = exp.Q2Ang(0.,0.,numpy.sqrt(qxcenter**2+qzcenter**2)+qrange/2.,trans=False)[0] - exp.Q2Ang(0.,0.,numpy.sqrt(qxcenter**2+qzcenter**2),trans=False)[0]
+ dummy, qxcenter, qzcenter = exp.Ang2Q(omcenter, ttcenter)
+ dom_m = exp.Q2Ang(0.,
+ 0.,
+ numpy.sqrt(qxcenter ** 2 + qzcenter ** 2),
+ trans=False)[0] - \
+ exp.Q2Ang(0.,
+ 0.,
+ numpy.sqrt(qxcenter ** 2 + qzcenter ** 2) - qrange / 2.,
+ trans=False)[0]
+ dom_p = exp.Q2Ang(0.,
+ 0.,
+ numpy.sqrt(qxcenter ** 2 + qzcenter ** 2) + qrange / 2.,
+ trans=False)[0] - \
+ exp.Q2Ang(0.,
+ 0.,
+ numpy.sqrt(qxcenter ** 2 + qzcenter ** 2),
+ trans=False)[0]
if 'Nint' in kwargs:
nint = kwargs['Nint']
else:
- nint = numpy.ceil(max(qrange/(qx[1]-qx[0]),qrange/(qz[1]-qz[0]) ))
- if nint == 0: nint = 1
+ nint = numpy.ceil(
+ max(qrange / (qx[1] - qx[0]), qrange / (qz[1] - qz[0])))
+ if nint == 0:
+ nint = 1
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.analysis.get_omega_scan: using %d subscans for integration" % (nint))
+ print("XU.analysis.get_omega_scan: using %d subscans "
+ "for integration" % (nint))
if 'bounds' in kwargs:
bounds = kwargs['bounds']
- else: bounds = False
+ else:
+ bounds = False
# angles of central line scan
- omscan = omcenter-omrange/2. + omrange/(1.0*npoints)*numpy.arange(npoints)
- ttscan = numpy.ones(npoints)*ttcenter
+ omscan = omcenter - omrange / 2. + omrange / \
+ (1.0 * npoints) * numpy.arange(npoints)
+ ttscan = numpy.ones(npoints) * ttcenter
# angles for subscans used for integration
- OMS = omscan[:,numpy.newaxis]*numpy.ones((npoints,nint)) + numpy.linspace(-dom_m,dom_p,nint)[numpy.newaxis,:]
- TTS = ttscan[:,numpy.newaxis]*numpy.ones((npoints,nint)) + numpy.linspace(-2*dom_m,2*dom_p,nint)[numpy.newaxis,:]
+ OMS = omscan[:, numpy.newaxis] * numpy.ones((npoints, nint)) +\
+ numpy.linspace(-dom_m, dom_p, nint)[numpy.newaxis, :]
+ TTS = ttscan[:, numpy.newaxis] * numpy.ones((npoints, nint)) +\
+ numpy.linspace(-2 * dom_m, 2 * dom_p, nint)[numpy.newaxis, :]
intOM1d = numpy.zeros(OMS.size)
OMS1d = OMS.reshape(OMS.size)
TTS1d = TTS.reshape(OMS.size)
- dummy,qxS,qzS = exp.Ang2Q(OMS1d,TTS1d)
+ dummy, qxS, qzS = exp.Ang2Q(OMS1d, TTS1d)
# determine omega scan intensities by look up in the gridded RSM
for i in range(OMS.size):
- ix,iz = getindex(qxS[i],qzS[i],qx,qz)
- if (ix>=0 and ix<qx.size and iz>=0 and iz < qz.size):
- intOM1d[i] = intensity[ix,iz]
+ ix, iz = getindex(qxS[i], qzS[i], qx, qz)
+ if (ix >= 0 and ix < qx.size and iz >= 0 and iz < qz.size):
+ intOM1d[i] = intensity[ix, iz]
- intOM = intOM1d.reshape((npoints,nint))
- intom = intOM.sum(axis=1)/float(nint)
+ intOM = intOM1d.reshape((npoints, nint))
+ intom = intOM.sum(axis=1) / float(nint)
if relative:
omscan = omscan - omcenter
if bounds:
- qxb,qzb = get_omega_scan_bounds_ang(omcenter,ttcenter,omrange,npoints,**kwargs)
- return omscan,intom,(qxb,qzb)
+ qxb, qzb = get_omega_scan_bounds_ang(
+ omcenter, ttcenter, omrange, npoints, **kwargs)
+ return omscan, intom, (qxb, qzb)
else:
- return omscan,intom
+ return omscan, intom
-def get_omega_scan_bounds_ang(omcenter,ttcenter,omrange,npoints,**kwargs):
+def get_omega_scan_bounds_ang(omcenter, ttcenter, omrange, npoints, **kwargs):
"""
return reciprocal space boundaries of omega scan
@@ -526,46 +612,63 @@ def get_omega_scan_bounds_ang(omcenter,ttcenter,omrange,npoints,**kwargs):
"""
if 'lam' in kwargs:
lam = kwargs['lam']
- exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1], wl=lam)
else:
- exp = experiment.HXRD([1,0,0],[0,0,1])
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1])
if 'qrange' in kwargs:
qrange = kwargs['qrange']
else:
qrange = 0.
- dummy,qxcenter,qzcenter = exp.Ang2Q(omcenter,ttcenter)
- qxcenter = qxcenter[0]; qzcenter = qzcenter[0]
- dom_m = exp.Q2Ang(0.,0.,numpy.sqrt(qxcenter**2+qzcenter**2),trans=False)[0] - exp.Q2Ang(0.,0.,numpy.sqrt(qxcenter**2+qzcenter**2)-qrange/2.,trans=False)[0]
- dom_p = exp.Q2Ang(0.,0.,numpy.sqrt(qxcenter**2+qzcenter**2)+qrange/2.,trans=False)[0] - exp.Q2Ang(0.,0.,numpy.sqrt(qxcenter**2+qzcenter**2),trans=False)[0]
+ dummy, qxcenter, qzcenter = exp.Ang2Q(omcenter, ttcenter)
+ dom_m = exp.Q2Ang(0.,
+ 0.,
+ numpy.sqrt(qxcenter ** 2 + qzcenter ** 2),
+ trans=False)[0] - \
+ exp.Q2Ang(0.,
+ 0.,
+ numpy.sqrt(qxcenter ** 2 + qzcenter ** 2) - qrange / 2.,
+ trans=False)[0]
+ dom_p = exp.Q2Ang(0.,
+ 0.,
+ numpy.sqrt(qxcenter ** 2 + qzcenter ** 2) + qrange / 2.,
+ trans=False)[0] - \
+ exp.Q2Ang(0.,
+ 0.,
+ numpy.sqrt(qxcenter ** 2 + qzcenter ** 2),
+ trans=False)[0]
- nint=2
+ nint = 2
# angles of central line scan
- omscan = omcenter-omrange/2. + omrange/(1.0*npoints)*numpy.arange(npoints)
- ttscan = numpy.ones(npoints)*ttcenter
+ omscan = (omcenter - omrange / 2. +
+ omrange / float(npoints) * numpy.arange(npoints))
+ ttscan = numpy.ones(npoints) * ttcenter
# angles for subscans used for integration
- OMS = omscan[:,numpy.newaxis]*numpy.ones((npoints,nint)) + numpy.linspace(-dom_m,dom_p,nint)[numpy.newaxis,:]
- TTS = ttscan[:,numpy.newaxis]*numpy.ones((npoints,nint)) + numpy.linspace(-2*dom_m,2*dom_p,nint)[numpy.newaxis,:]
- OMSnew = numpy.zeros((npoints,nint))
- TTSnew = numpy.zeros((npoints,nint))
+ OMS = omscan[:, numpy.newaxis] * numpy.ones((npoints, nint)) +\
+ numpy.linspace(-dom_m, dom_p, nint)[numpy.newaxis, :]
+ TTS = ttscan[:, numpy.newaxis] * numpy.ones((npoints, nint)) +\
+ numpy.linspace(-2 * dom_m, 2 * dom_p, nint)[numpy.newaxis, :]
+ OMSnew = numpy.zeros((npoints, nint))
+ TTSnew = numpy.zeros((npoints, nint))
# invert order of second half of angular coordinates
- OMSnew[:,0] = OMS[:,0]
- TTSnew[:,0] = TTS[:,0]
+ OMSnew[:, 0] = OMS[:, 0]
+ TTSnew[:, 0] = TTS[:, 0]
for i in range(npoints):
- OMSnew[i,1] = OMS[-1-i,1]
- TTSnew[i,1] = TTS[-1-i,1]
+ OMSnew[i, 1] = OMS[-1 - i, 1]
+ TTSnew[i, 1] = TTS[-1 - i, 1]
OMS1d = OMSnew.transpose().flatten()
TTS1d = TTSnew.transpose().flatten()
- dummy,qx,qz = exp.Ang2Q(OMS1d,TTS1d)
+ dummy, qx, qz = exp.Ang2Q(OMS1d, TTS1d)
- return numpy.append(qx,qx[0]),numpy.append(qz,qz[0])
+ return numpy.append(qx, qx[0]), numpy.append(qz, qz[0])
-def get_radial_scan_q(qx,qz,intensity,qxcenter,qzcenter,ttrange,npoints,**kwargs):
+def get_radial_scan_q(qx, qz, intensity, qxcenter, qzcenter,
+ ttrange, npoints, **kwargs):
"""
extracts a radial scan from a gridded reciprocal space map
@@ -573,7 +676,8 @@ def get_radial_scan_q(qx,qz,intensity,qxcenter,qzcenter,ttrange,npoints,**kwargs
----------
qx: equidistant array of qx momentum transfer
qz: equidistant array of qz momentum transfer
- intensity: 2D array of gridded reciprocal space intensity with shape (qx.size,qz.size)
+ intensity: 2D array of gridded reciprocal space intensity with shape
+ (qx.size,qz.size)
qxcenter: qx-position at which the radial scan should be extracted
qzcenter: qz-position at which the radial scan should be extracted
ttrange: two theta range of the radial scan to extract
@@ -583,33 +687,40 @@ def get_radial_scan_q(qx,qz,intensity,qxcenter,qzcenter,ttrange,npoints,**kwargs
omrange: integration range perpendicular to scan direction
Nint: number of subscans used for the integration (optionally)
lam: wavelength for use in the conversion to angular coordinates
- relative: determines if absolute or relative two theta positions are returned (default=True)
- bounds: flag to specify if the scan bounds should be returned (default: False)
+ relative: determines if absolute or relative two theta positions are
+ returned (default=True)
+ bounds: flag to specify if the scan bounds should be returned
+ (default: False)
Returns
-------
- om,tt,radint: omega,two theta scan coordinates and intensities (bounds=False)
+ om,tt,radint: omega,two theta scan coordinates and intensities
+ (bounds=False)
om,tt,radint,(qxb,qzb): radial scan coordinates and intensities +
- reciprocal space bounds of the extraced scan (bounds=True)
+ reciprocal space bounds of the extraced scan (bounds=True)
Example
-------
- >>> omc,ttc,cut_int = get_radial_scan_q(qx,qz,intensity,0.0,5.0,1.0,100,omrange=0.01)
+ >>> omc, ttc, cut_int = get_radial_scan_q(qx, qz, intensity, 0.0, 5.0,
+ 1.0, 100, omrange = 0.01)
"""
if 'lam' in kwargs:
lam = kwargs['lam']
- exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1], wl=lam)
else:
- exp = experiment.HXRD([1,0,0],[0,0,1])
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1])
# angular coordinates of scan center
- omcenter,dummy,dummy,ttcenter = exp.Q2Ang(0,qxcenter,qzcenter,trans=False,geometry="real")
+ omcenter, dummy, dummy, ttcenter = exp.Q2Ang(
+ 0, qxcenter, qzcenter, trans=False, geometry="real")
- return get_radial_scan_ang(qx,qz,intensity,omcenter,ttcenter,ttrange,npoints,**kwargs)
+ return get_radial_scan_ang(qx, qz, intensity, omcenter, ttcenter,
+ ttrange, npoints, **kwargs)
-def get_radial_scan_ang(qx,qz,intensity,omcenter,ttcenter,ttrange,npoints,**kwargs):
+def get_radial_scan_ang(qx, qz, intensity, omcenter, ttcenter, ttrange,
+ npoints, **kwargs):
"""
extracts a radial scan from a gridded reciprocal space map
@@ -617,7 +728,8 @@ def get_radial_scan_ang(qx,qz,intensity,omcenter,ttcenter,ttrange,npoints,**kwar
----------
qx: equidistant array of qx momentum transfer
qz: equidistant array of qz momentum transfer
- intensity: 2D array of gridded reciprocal space intensity with shape (qx.size,qz.size)
+ intensity: 2D array of gridded reciprocal space intensity with shape
+ (qx.size,qz.size)
omcenter: om-position at which the radial scan should be extracted
ttcenter: tt-position at which the radial scan should be extracted
ttrange: two theta range of the radial scan to extract
@@ -627,84 +739,97 @@ def get_radial_scan_ang(qx,qz,intensity,omcenter,ttcenter,ttrange,npoints,**kwar
omrange: integration range perpendicular to scan direction
Nint: number of subscans used for the integration (optionally)
lam: wavelength for use in the conversion to angular coordinates
- relative: determines if absolute or relative two theta positions are returned (default=True)
- bounds: flag to specify if the scan bounds should be returned (default: False)
+ relative: determines if absolute or relative two theta positions are
+ returned (default=True)
+ bounds: flag to specify if the scan bounds should be returned
+ (default: False)
Returns
-------
- om,tt,radint: omega,two theta scan coordinates and intensities (bounds=False)
+ om,tt,radint: omega,two theta scan coordinates and intensities
+ (bounds=False)
om,tt,radint,(qxb,qzb): radial scan coordinates and intensities +
- reciprocal space bounds of the extraced scan (bounds=True)
+ reciprocal space bounds of the extraced scan (bounds=True)
Example
-------
- >>> omc,ttc,cut_int = get_radial_scan_ang(qx,qz,intensity,32.0,64.0,30.0,800,omrange=0.2)
+ >>> omc, ttc, cut_int = get_radial_scan_ang(qx, qz, intensity, 32.0, 64.0,
+ 30.0, 800, omrange = 0.2)
"""
if 'lam' in kwargs:
lam = kwargs['lam']
- exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1], wl=lam)
else:
- exp = experiment.HXRD([1,0,0],[0,0,1])
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1])
if 'relative' in kwargs:
relative = kwargs['relative']
- else: relative = True
+ else:
+ relative = True
if 'omrange' in kwargs:
omrange = kwargs['omrange']
else:
omrange = 0.
- dom_m = omrange/2.
- dom_p = omrange/2.
- qrange = numpy.abs(exp.Ang2Q(omcenter-dom_m,ttcenter)[1] - exp.Ang2Q(omcenter+dom_p,ttcenter)[1])
+ dom_m = omrange / 2.
+ dom_p = omrange / 2.
+ qrange = numpy.abs(exp.Ang2Q(omcenter - dom_m, ttcenter)[1] -
+ exp.Ang2Q(omcenter + dom_p, ttcenter)[1])
if 'Nint' in kwargs:
nint = kwargs['Nint']
else:
- nint = numpy.ceil(qrange/numpy.abs(qx[1]-qx[0]))
- if nint == 0: nint = 1
+ nint = numpy.ceil(qrange / numpy.abs(qx[1] - qx[0]))
+ if nint == 0:
+ nint = 1
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.analysis.get_radial_scan: using %d subscans for integration" % (nint))
+ print("XU.analysis.get_radial_scan: using %d subscans for "
+ "integration" % (nint))
if 'bounds' in kwargs:
bounds = kwargs['bounds']
- else: bounds = False
+ else:
+ bounds = False
# angles of central line scan
- omscan = omcenter-ttrange/4. + ttrange/(2.0*npoints)*numpy.arange(npoints)
- ttscan = ttcenter-ttrange/2. + ttrange/(1.0*npoints)*numpy.arange(npoints)
+ omscan = omcenter - ttrange / 4. + ttrange / \
+ (2.0 * npoints) * numpy.arange(npoints)
+ ttscan = ttcenter - ttrange / 2. + ttrange / \
+ (1.0 * npoints) * numpy.arange(npoints)
# angles for subscans used for integration
- OMS = omscan[:,numpy.newaxis]*numpy.ones((npoints,nint)) + numpy.linspace(-dom_m,dom_p,nint)[numpy.newaxis,:]
- TTS = ttscan[:,numpy.newaxis]*numpy.ones((npoints,nint))
+ OMS = omscan[:, numpy.newaxis] * numpy.ones((npoints, nint)) +\
+ numpy.linspace(-dom_m, dom_p, nint)[numpy.newaxis, :]
+ TTS = ttscan[:, numpy.newaxis] * numpy.ones((npoints, nint))
intrad1d = numpy.zeros(OMS.size)
OMS1d = OMS.reshape(OMS.size)
TTS1d = TTS.reshape(OMS.size)
- dummy,qxS,qzS = exp.Ang2Q(OMS1d,TTS1d)
+ dummy, qxS, qzS = exp.Ang2Q(OMS1d, TTS1d)
# determine radial scan intensities by look up in the gridded RSM
for i in range(OMS.size):
- ix,iz = getindex(qxS[i],qzS[i],qx,qz)
- if (ix>=0 and ix<qx.size and iz>=0 and iz < qz.size):
- intrad1d[i] = intensity[ix,iz]
+ ix, iz = getindex(qxS[i], qzS[i], qx, qz)
+ if (ix >= 0 and ix < qx.size and iz >= 0 and iz < qz.size):
+ intrad1d[i] = intensity[ix, iz]
- intRAD = intrad1d.reshape((npoints,nint))
- intrad = intRAD.sum(axis=1)/float(nint)
+ intRAD = intrad1d.reshape((npoints, nint))
+ intrad = intRAD.sum(axis=1) / float(nint)
if relative:
omscan = omscan - omcenter
ttscan = ttscan - ttcenter
if bounds:
- qxb,qzb = get_radial_scan_bounds_ang(omcenter,ttcenter,ttrange,npoints,**kwargs)
- return omscan,ttscan,intrad,(qxb,qzb)
+ qxb, qzb = get_radial_scan_bounds_ang(
+ omcenter, ttcenter, ttrange, npoints, **kwargs)
+ return omscan, ttscan, intrad, (qxb, qzb)
else:
- return omscan,ttscan,intrad
+ return omscan, ttscan, intrad
-def get_radial_scan_bounds_ang(omcenter,ttcenter,ttrange,npoints,**kwargs):
+def get_radial_scan_bounds_ang(omcenter, ttcenter, ttrange, npoints, **kwargs):
"""
return reciprocal space boundaries of radial scan
@@ -730,44 +855,48 @@ def get_radial_scan_bounds_ang(omcenter,ttcenter,ttrange,npoints,**kwargs):
if 'lam' in kwargs:
lam = kwargs['lam']
- exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1], wl=lam)
else:
- exp = experiment.HXRD([1,0,0],[0,0,1])
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1])
if 'omrange' in kwargs:
omrange = kwargs['omrange']
else:
omrange = 0.
- dom_m = omrange/2.
- dom_p = omrange/2.
+ dom_m = omrange / 2.
+ dom_p = omrange / 2.
nint = 2
# angles of central line scan
- omscan = omcenter-ttrange/4. + ttrange/(2.0*npoints)*numpy.arange(npoints)
- ttscan = ttcenter-ttrange/2. + ttrange/(1.0*npoints)*numpy.arange(npoints)
+ omscan = omcenter - ttrange / 4. + ttrange / \
+ (2.0 * npoints) * numpy.arange(npoints)
+ ttscan = ttcenter - ttrange / 2. + ttrange / \
+ (1.0 * npoints) * numpy.arange(npoints)
# angles for subscans used for integration
- OMS = omscan[:,numpy.newaxis]*numpy.ones((npoints,nint)) + numpy.linspace(-dom_m,dom_p,nint)[numpy.newaxis,:]
- TTS = ttscan[:,numpy.newaxis]*numpy.ones((npoints,nint))
- OMSnew = numpy.zeros((npoints,nint))
- TTSnew = numpy.zeros((npoints,nint))
+ OMS = omscan[:, numpy.newaxis] * numpy.ones((npoints, nint)) +\
+ numpy.linspace(-dom_m, dom_p, nint)[numpy.newaxis, :]
+ TTS = ttscan[:, numpy.newaxis] * numpy.ones((npoints, nint))
+ OMSnew = numpy.zeros((npoints, nint))
+ TTSnew = numpy.zeros((npoints, nint))
# invert order of second half of angular coordinates
- OMSnew[:,0] = OMS[:,0]
- TTSnew[:,0] = TTS[:,0]
+ OMSnew[:, 0] = OMS[:, 0]
+ TTSnew[:, 0] = TTS[:, 0]
for i in range(npoints):
- OMSnew[i,1] = OMS[-1-i,1]
- TTSnew[i,1] = TTS[-1-i,1]
+ OMSnew[i, 1] = OMS[-1 - i, 1]
+ TTSnew[i, 1] = TTS[-1 - i, 1]
OMS1d = OMSnew.transpose().flatten()
TTS1d = TTSnew.transpose().flatten()
- dummy,qx,qz = exp.Ang2Q(OMS1d,TTS1d)
+ dummy, qx, qz = exp.Ang2Q(OMS1d, TTS1d)
- return numpy.append(qx,qx[0]),numpy.append(qz,qz[0])
+ return numpy.append(qx, qx[0]), numpy.append(qz, qz[0])
-def get_ttheta_scan_q(qx,qz,intensity,qxcenter,qzcenter,ttrange,npoints,**kwargs):
+def get_ttheta_scan_q(qx, qz, intensity, qxcenter, qzcenter, ttrange,
+ npoints, **kwargs):
"""
extracts a twotheta scan from a gridded reciprocal space map
@@ -775,7 +904,8 @@ def get_ttheta_scan_q(qx,qz,intensity,qxcenter,qzcenter,ttrange,npoints,**kwargs
----------
qx: equidistant array of qx momentum transfer
qz: equidistant array of qz momentum transfer
- intensity: 2D array of gridded reciprocal space intensity with shape (qx.size,qz.size)
+ intensity: 2D array of gridded reciprocal space intensity with shape
+ (qx.size,qz.size)
qxcenter: qx-position at which the 2theta scan should be extracted
qzcenter: qz-position at which the 2theta scan should be extracted
ttrange: two theta range of the scan to extract
@@ -785,14 +915,16 @@ def get_ttheta_scan_q(qx,qz,intensity,qxcenter,qzcenter,ttrange,npoints,**kwargs
omrange: integration range in omega direction
Nint: number of subscans used for the integration (optionally)
lam: wavelength for use in the conversion to angular coordinates
- relative: determines if absolute or relative two theta positions are returned (default=True)
- bounds: flag to specify if the scan bounds should be returned (default: False)
+ relative: determines if absolute or relative two theta positions are
+ returned (default=True)
+ bounds: flag to specify if the scan bounds should be returned
+ (default: False)
Returns
-------
tt,ttint: two theta scan coordinates and intensities (bounds=False)
om,tt,radint,(qxb,qzb): radial scan coordinates and intensities +
- reciprocal space bounds of the extraced scan (bounds=True)
+ reciprocal space bounds of the extraced scan (bounds=True)
Example
-------
@@ -801,17 +933,20 @@ def get_ttheta_scan_q(qx,qz,intensity,qxcenter,qzcenter,ttrange,npoints,**kwargs
if 'lam' in kwargs:
lam = kwargs['lam']
- exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1], wl=lam)
else:
- exp = experiment.HXRD([1,0,0],[0,0,1])
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1])
# angular coordinates of scan center
- omcenter,dummy,dummy,ttcenter = exp.Q2Ang(0,qxcenter,qzcenter,trans=False,geometry="real")
+ omcenter, dummy, dummy, ttcenter = exp.Q2Ang(
+ 0, qxcenter, qzcenter, trans=False, geometry="real")
- return get_ttheta_scan_ang(qx,qz,intensity,omcenter,ttcenter,ttrange,npoints,**kwargs)
+ return get_ttheta_scan_ang(qx, qz, intensity, omcenter, ttcenter, ttrange,
+ npoints, **kwargs)
-def get_ttheta_scan_ang(qx,qz,intensity,omcenter,ttcenter,ttrange,npoints,**kwargs):
+def get_ttheta_scan_ang(qx, qz, intensity, omcenter, ttcenter, ttrange,
+ npoints, **kwargs):
"""
extracts a twotheta scan from a gridded reciprocal space map
@@ -819,7 +954,8 @@ def get_ttheta_scan_ang(qx,qz,intensity,omcenter,ttcenter,ttrange,npoints,**kwar
----------
qx: equidistant array of qx momentum transfer
qz: equidistant array of qz momentum transfer
- intensity: 2D array of gridded reciprocal space intensity with shape (qx.size,qz.size)
+ intensity: 2D array of gridded reciprocal space intensity with shape
+ (qx.size,qz.size)
omcenter: om-position at which the 2theta scan should be extracted
ttcenter: tt-position at which the 2theta scan should be extracted
ttrange: two theta range of the scan to extract
@@ -829,14 +965,16 @@ def get_ttheta_scan_ang(qx,qz,intensity,omcenter,ttcenter,ttrange,npoints,**kwar
omrange: integration range in omega direction
Nint: number of subscans used for the integration (optionally)
lam: wavelength for use in the conversion to angular coordinates
- relative: determines if absolute or relative two theta positions are returned (default=True)
- bounds: flag to specify if the scan bounds should be returned (default: False)
+ relative: determines if absolute or relative two theta positions are
+ returned (default=True)
+ bounds: flag to specify if the scan bounds should be returned
+ (default: False)
Returns
-------
tt,ttint: two theta scan coordinates and intensities (bounds=False)
tt,ttint,(qxb,qzb): 2theta scan coordinates and intensities +
- reciprocal space bounds of the extraced scan (bounds=True)
+ reciprocal space bounds of the extraced scan (bounds=True)
Example
-------
@@ -845,13 +983,14 @@ def get_ttheta_scan_ang(qx,qz,intensity,omcenter,ttcenter,ttrange,npoints,**kwar
if 'lam' in kwargs:
lam = kwargs['lam']
- exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1], wl=lam)
else:
- exp = experiment.HXRD([1,0,0],[0,0,1])
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1])
if 'relative' in kwargs:
relative = kwargs['relative']
- else: relative = True
+ else:
+ relative = True
if 'omrange' in kwargs:
omrange = kwargs['omrange']
@@ -860,53 +999,60 @@ def get_ttheta_scan_ang(qx,qz,intensity,omcenter,ttcenter,ttrange,npoints,**kwar
dom_m = omrange
dom_p = omrange
- qrange = numpy.abs(exp.Ang2Q(omcenter-dom_m,ttcenter)[1] - exp.Ang2Q(omcenter+dom_p,ttcenter)[1])
+ qrange = numpy.abs(exp.Ang2Q(omcenter - dom_m, ttcenter)[1] -
+ exp.Ang2Q(omcenter + dom_p, ttcenter)[1])
if 'Nint' in kwargs:
nint = kwargs['Nint']
else:
- nint = numpy.ceil(qrange/(qx[1]-qx[0]))
- if nint == 0: nint = 1
+ nint = numpy.ceil(qrange / (qx[1] - qx[0]))
+ if nint == 0:
+ nint = 1
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.analysis.get_radial_scan: using %d subscans for integration" % (nint))
+ print("XU.analysis.get_radial_scan: using %d subscans for "
+ "integration" % (nint))
if 'bounds' in kwargs:
bounds = kwargs['bounds']
- else: bounds = False
+ else:
+ bounds = False
# angles of central line scan
- omscan = omcenter*numpy.ones(npoints)
- ttscan = ttcenter-ttrange/2. + ttrange/(1.0*npoints)*numpy.arange(npoints)
+ omscan = omcenter * numpy.ones(npoints)
+ ttscan = ttcenter - ttrange / 2. + ttrange / \
+ (1.0 * npoints) * numpy.arange(npoints)
# angles for subscans used for integration
- OMS = omscan[:,numpy.newaxis]*numpy.ones((npoints,nint)) + numpy.linspace(-dom_m,dom_p,nint)[numpy.newaxis,:]
- TTS = ttscan[:,numpy.newaxis]*numpy.ones((npoints,nint))
+ OMS = omscan[:, numpy.newaxis] * numpy.ones((npoints, nint)) +\
+ numpy.linspace(-dom_m, dom_p, nint)[numpy.newaxis, :]
+ TTS = ttscan[:, numpy.newaxis] * numpy.ones((npoints, nint))
inttt1d = numpy.zeros(OMS.size)
OMS1d = OMS.reshape(OMS.size)
TTS1d = TTS.reshape(OMS.size)
- dummy,qxS,qzS = exp.Ang2Q(OMS1d,TTS1d)
+ dummy, qxS, qzS = exp.Ang2Q(OMS1d, TTS1d)
# determine radial scan intensities by look up in the gridded RSM
for i in range(OMS.size):
- ix,iz = getindex(qxS[i],qzS[i],qx,qz)
- if (ix>=0 and ix<qx.size and iz>=0 and iz < qz.size):
- inttt1d[i] = intensity[ix,iz]
+ ix, iz = getindex(qxS[i], qzS[i], qx, qz)
+ if (ix >= 0 and ix < qx.size and iz >= 0 and iz < qz.size):
+ inttt1d[i] = intensity[ix, iz]
- intTT = inttt1d.reshape((npoints,nint))
- inttt = intTT.sum(axis=1)/float(nint)
+ intTT = inttt1d.reshape((npoints, nint))
+ inttt = intTT.sum(axis=1) / float(nint)
if relative:
ttscan = ttscan - ttcenter
if bounds:
- qxb,qzb = get_ttheta_scan_bounds_ang(omcenter,ttcenter,ttrange,npoints,**kwargs)
- return ttscan,inttt,(qxb,qzb)
+ qxb, qzb = get_ttheta_scan_bounds_ang(omcenter, ttcenter, ttrange,
+ npoints, **kwargs)
+ return ttscan, inttt, (qxb, qzb)
else:
- return ttscan,inttt
+ return ttscan, inttt
-def get_ttheta_scan_bounds_ang(omcenter,ttcenter,ttrange,npoints,**kwargs):
+def get_ttheta_scan_bounds_ang(omcenter, ttcenter, ttrange, npoints, **kwargs):
"""
return reciprocal space boundaries of 2theta scan
@@ -925,7 +1071,7 @@ def get_ttheta_scan_bounds_ang(omcenter,ttcenter,ttrange,npoints,**kwargs):
-------
qxtt,qztt: reciprocal space boundaries of 2theta scan (bounds=False)
tt,ttint,(qxb,qzb): 2theta scan coordinates and intensities +
- reciprocal space bounds of the extraced scan (bounds=True)
+ reciprocal space bounds of the extraced scan (bounds=True)
Example
-------
@@ -934,9 +1080,9 @@ def get_ttheta_scan_bounds_ang(omcenter,ttcenter,ttrange,npoints,**kwargs):
if 'lam' in kwargs:
lam = kwargs['lam']
- exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1], wl=lam)
else:
- exp = experiment.HXRD([1,0,0],[0,0,1])
+ exp = experiment.HXRD([1, 0, 0], [0, 0, 1])
if 'omrange' in kwargs:
omrange = kwargs['omrange']
@@ -948,26 +1094,27 @@ def get_ttheta_scan_bounds_ang(omcenter,ttcenter,ttrange,npoints,**kwargs):
nint = 2
# angles of central line scan
- omscan = omcenter*numpy.ones(npoints)
- ttscan = ttcenter-ttrange/2. + ttrange/(1.0*npoints)*numpy.arange(npoints)
+ omscan = omcenter * numpy.ones(npoints)
+ ttscan = ttcenter - ttrange / 2. + ttrange / \
+ (1.0 * npoints) * numpy.arange(npoints)
# angles for subscans used for integration
- OMS = omscan[:,numpy.newaxis]*numpy.ones((npoints,nint)) + numpy.linspace(-dom_m,dom_p,nint)[numpy.newaxis,:]
- TTS = ttscan[:,numpy.newaxis]*numpy.ones((npoints,nint))
+ OMS = omscan[:, numpy.newaxis] * numpy.ones((npoints, nint)) +\
+ numpy.linspace(-dom_m, dom_p, nint)[numpy.newaxis, :]
+ TTS = ttscan[:, numpy.newaxis] * numpy.ones((npoints, nint))
- OMSnew = numpy.zeros((npoints,nint))
- TTSnew = numpy.zeros((npoints,nint))
+ OMSnew = numpy.zeros((npoints, nint))
+ TTSnew = numpy.zeros((npoints, nint))
# invert order of second half of angular coordinates
- OMSnew[:,0] = OMS[:,0]
- TTSnew[:,0] = TTS[:,0]
+ OMSnew[:, 0] = OMS[:, 0]
+ TTSnew[:, 0] = TTS[:, 0]
for i in range(npoints):
- OMSnew[i,1] = OMS[-1-i,1]
- TTSnew[i,1] = TTS[-1-i,1]
+ OMSnew[i, 1] = OMS[-1 - i, 1]
+ TTSnew[i, 1] = TTS[-1 - i, 1]
OMS1d = OMSnew.transpose().flatten()
TTS1d = TTSnew.transpose().flatten()
- dummy,qx,qz = exp.Ang2Q(OMS1d,TTS1d)
-
- return numpy.append(qx,qx[0]),numpy.append(qz,qz[0])
+ dummy, qx, qz = exp.Ang2Q(OMS1d, TTS1d)
+ return numpy.append(qx, qx[0]), numpy.append(qz, qz[0])
diff --git a/xrayutilities/analysis/line_cuts3d.py b/xrayutilities/analysis/line_cuts3d.py
index ff9b66f..5c62a8e 100644
--- a/xrayutilities/analysis/line_cuts3d.py
+++ b/xrayutilities/analysis/line_cuts3d.py
@@ -21,38 +21,47 @@ from .. import config
from .. import experiment
from .. import gridder3d as xugridder
-def getindex3d(x,y,z,xgrid,ygrid,zgrid):
+
+def getindex3d(x, y, z, xgrid, ygrid, zgrid):
"""
gives the indices of the point x,y,z in the grid given by xgrid ygrid zgrid
xgrid,ygrid,zgrid must be arrays containing equidistant points
Parameters
----------
- x,y,z: coordinates of the point of interest (float)
- xgrid,ygrid,zgrid: grid coordinates in x,y,z direction (array)
+ x, y, z: coordinates of the point of interest (float)
+ xgrid, ygrid, zgrid: grid coordinates in x, y, z direction (array)
Returns
-------
- ix,iy,iz: index of the closest gridpoint (lower left) of the point (x,y,z)
+ ix, iy, iz: index of the closest gridpoint (lower left) of the point
+ (x, y, z)
"""
- dx = xgrid[1]-xgrid[0]
- dy = ygrid[1]-ygrid[0]
- dz = zgrid[1]-zgrid[0]
+ dx = xgrid[1] - xgrid[0]
+ dy = ygrid[1] - ygrid[0]
+ dz = zgrid[1] - zgrid[0]
- ix = int((x-xgrid[0])/dx)
- iy = int((y-ygrid[0])/dy)
- iz = int((z-zgrid[0])/dz)
+ ix = int((x - xgrid[0]) / dx)
+ iy = int((y - ygrid[0]) / dy)
+ iz = int((z - zgrid[0]) / dz)
- #check if index is in range of the given grid
+ # check if index is in range of the given grid
# to speed things up this is assumed to be the case
- #if(ix<0 or ix>xgrid.size): print("Warning: point (%8.4f, %8.4f, %8.4f) out of range in x coordinate!"%(x,y,z))
- #if(iy<0 or iy>ygrid.size): print("Warning: point (%8.4f, %8.4f, %8.4f) out of range in y coordinate!"%(x,y,z))
- #if(iz<0 or iz>zgrid.size): print("Warning: point (%8.4f, %8.4f, %8.4f) out of range in z coordinate!"%(x,y,z))
+ # if (ix < 0 or ix > xgrid.size):
+ # print("Warning: point (%8.4f, %8.4f, %8.4f) out of range in x "
+ # "coordinate!"%(x,y,z))
+ # if(iy < 0 or iy > ygrid.size):
+ # print("Warning: point (%8.4f, %8.4f, %8.4f) out of range in y "
+ # "coordinate!"%(x,y,z))
+ # if (iz < 0 or iz > zgrid.size):
+ # print("Warning: point (%8.4f, %8.4f, %8.4f) out of range in z "
+ # "coordinate!"%(x,y,z))
+
+ return ix, iy, iz
- return ix,iy,iz
-def get_qx_scan3d(gridder,qypos,qzpos,**kwargs):
+def get_qx_scan3d(gridder, qypos, qzpos, **kwargs):
"""
extract qx line scan at position y,z from a
gridded reciprocal space map by taking the closest line of the
@@ -76,7 +85,7 @@ def get_qx_scan3d(gridder,qypos,qzpos,**kwargs):
>>> qxcut,qxcut_int = get_qx_scan3d(gridder,0,0,qrange=0.03)
"""
- if not isinstance(gridder,xugridder.Gridder3D):
+ if not isinstance(gridder, xugridder.Gridder3D):
raise TypeError("first argument must be of type XU.Gridder3D")
if qypos < gridder.yaxis.min() or qypos > gridder.yaxis.max():
@@ -86,32 +95,46 @@ def get_qx_scan3d(gridder,qypos,qzpos,**kwargs):
raise ValueError("given qzpos is not in the range of the given Z axis")
if 'qmin' in kwargs:
- qxmin = max(gridder.xaxis.min(),kwargs['qmin'])
- else: qxmin = gridder.xaxis.min()
+ qxmin = max(gridder.xaxis.min(), kwargs['qmin'])
+ else:
+ qxmin = gridder.xaxis.min()
if 'qmax' in kwargs:
- qxmax = min(gridder.xaxis.max(),kwargs['qmax'])
- else: qxmax = gridder.xaxis.max()
+ qxmax = min(gridder.xaxis.max(), kwargs['qmax'])
+ else:
+ qxmax = gridder.xaxis.max()
if 'qrange' in kwargs:
qrange = kwargs['qrange']
- else: qrange = 0.
+ else:
+ qrange = 0.
# find line corresponding to qypos,qzpos
- ixmin,iymin,izmin = getindex3d(qxmin,qypos-qrange/2.,qzpos-qrange/2.,gridder.xaxis,gridder.yaxis,gridder.zaxis)
- ixmax,iymax,izmax = getindex3d(qxmax,qypos+qrange/2.,qzpos+qrange/2.,gridder.xaxis,gridder.yaxis,gridder.zaxis)
+ ixmin, iymin, izmin = getindex3d(
+ qxmin, qypos - qrange / 2., qzpos - qrange / 2.,
+ gridder.xaxis, gridder.yaxis, gridder.zaxis)
+ ixmax, iymax, izmax = getindex3d(
+ qxmax, qypos + qrange / 2., qzpos + qrange / 2.,
+ gridder.xaxis, gridder.yaxis, gridder.zaxis)
if ('qmin' not in kwargs) and ('qmax' not in kwargs):
- ixmin = 0; ixmax = gridder.xaxis.size
+ ixmin = 0
+ ixmax = gridder.xaxis.size
if qrange > 0:
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.analysis.get_qx_scan3d: %d points used for integration" %((izmax-izmin+1)*(iymax-iymin+1)))
- return gridder.xaxis[ixmin:ixmax+1],(gridder.gdata[ixmin:ixmax+1,iymin:iymax+1,izmin:izmax+1].sum(axis=2)).sum(axis=1)/((izmax-izmin+1)*(iymax-iymin+1))
+ print("XU.analysis.get_qx_scan3d: %d points used for integration"
+ % ((izmax - izmin + 1) * (iymax - iymin + 1)))
+ return gridder.xaxis[ixmin:ixmax + 1], \
+ (gridder.data[ixmin:ixmax + 1,
+ iymin:iymax + 1,
+ izmin:izmax + 1].sum(axis=2)).sum(axis=1) /\
+ ((izmax - izmin + 1) * (iymax - iymin + 1))
else:
- return gridder.xaxis[ixmin:ixmax+1],gridder.gdata[ixmin:ixmax+1,iymin,izmin]
+ return gridder.xaxis[ixmin:ixmax + 1], \
+ gridder.data[ixmin:ixmax + 1, iymin, izmin]
-def get_qy_scan3d(gridder,qxpos,qzpos,**kwargs):
+def get_qy_scan3d(gridder, qxpos, qzpos, **kwargs):
"""
extract qy line scan at position x,z from a
gridded reciprocal space map by taking the closest line of the
@@ -135,7 +158,7 @@ def get_qy_scan3d(gridder,qxpos,qzpos,**kwargs):
>>> qycut,qycut_int = get_qy_scan3d(gridder,0,0,qrange=0.03)
"""
- if not isinstance(gridder,xugridder.Gridder3D):
+ if not isinstance(gridder, xugridder.Gridder3D):
raise TypeError("first argument must be of type XU.Gridder3D")
if qxpos < gridder.xaxis.min() or qxpos > gridder.xaxis.max():
@@ -145,31 +168,46 @@ def get_qy_scan3d(gridder,qxpos,qzpos,**kwargs):
raise ValueError("given qzpos is not in the range of the given Z axis")
if 'qmin' in kwargs:
- qymin = max(gridder.yaxis.min(),kwargs['qmin'])
- else: qymin = gridder.yaxis.min()
+ qymin = max(gridder.yaxis.min(), kwargs['qmin'])
+ else:
+ qymin = gridder.yaxis.min()
if 'qmax' in kwargs:
- qymax = min(gridder.yaxis.max(),kwargs['qmax'])
- else: qymax = gridder.yaxis.max()
+ qymax = min(gridder.yaxis.max(), kwargs['qmax'])
+ else:
+ qymax = gridder.yaxis.max()
if 'qrange' in kwargs:
qrange = kwargs['qrange']
- else: qrange = 0.
+ else:
+ qrange = 0.
# find line corresponding to qxpos,qzpos
- ixmin,iymin,izmin = getindex3d(qxpos-qrange/2.,qymin,qzpos-qrange/2.,gridder.xaxis,gridder.yaxis,gridder.zaxis)
- ixmax,iymax,izmax = getindex3d(qxpos+qrange/2.,qymax,qzpos+qrange/2.,gridder.xaxis,gridder.yaxis,gridder.zaxis)
+ ixmin, iymin, izmin = getindex3d(
+ qxpos - qrange / 2., qymin, qzpos - qrange / 2.,
+ gridder.xaxis, gridder.yaxis, gridder.zaxis)
+ ixmax, iymax, izmax = getindex3d(
+ qxpos + qrange / 2., qymax, qzpos + qrange / 2.,
+ gridder.xaxis, gridder.yaxis, gridder.zaxis)
if ('qmin' not in kwargs) and ('qmax' not in kwargs):
- iymin = 0; iymax = gridder.yaxis.size
+ iymin = 0
+ iymax = gridder.yaxis.size
if qrange > 0:
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.analysis.get_qy_scan3d: %d points used for integration" %((izmax-izmin+1)*(ixmax-ixmin+1)))
- return gridder.yaxis[iymin:iymax+1],(gridder.gdata[ixmin:ixmax+1,iymin:iymax+1,izmin:izmax+1].sum(axis=2)).sum(axis=0)/((izmax-izmin+1)*(ixmax-ixmin+1))
+ print("XU.analysis.get_qy_scan3d: %d points used for integration"
+ % ((izmax - izmin + 1) * (ixmax - ixmin + 1)))
+ return gridder.yaxis[iymin:iymax + 1],\
+ (gridder.data[ixmin:ixmax + 1,
+ iymin:iymax + 1,
+ izmin:izmax + 1].sum(axis=2)).sum(axis=0) /\
+ ((izmax - izmin + 1) * (ixmax - ixmin + 1))
else:
- return gridder.yaxis[iymin:iymax+1],gridder.gdata[ixmin,iymin:iymax+1,izmin]
+ return gridder.yaxis[iymin:iymax + 1], \
+ gridder.data[ixmin, iymin:iymax + 1, izmin]
+
-def get_qz_scan3d(gridder,qxpos,qypos,**kwargs):
+def get_qz_scan3d(gridder, qxpos, qypos, **kwargs):
"""
extract qz line scan at position x,y from a
gridded reciprocal space map by taking the closest line of the
@@ -193,7 +231,7 @@ def get_qz_scan3d(gridder,qxpos,qypos,**kwargs):
>>> qzcut,qzcut_int = get_qz_scan3d(gridder,0,0,qrange=0.03)
"""
- if not isinstance(gridder,xugridder.Gridder3D):
+ if not isinstance(gridder, xugridder.Gridder3D):
raise TypeError("first argument must be of type XU.Gridder3D")
if qxpos < gridder.xaxis.min() or qxpos > gridder.xaxis.max():
@@ -203,27 +241,40 @@ def get_qz_scan3d(gridder,qxpos,qypos,**kwargs):
raise ValueError("given qypos is not in the range of the given Y axis")
if 'qmin' in kwargs:
- qzmin = max(gridder.zaxis.min(),kwargs['qmin'])
- else: qzmin = gridder.zaxis.min()
+ qzmin = max(gridder.zaxis.min(), kwargs['qmin'])
+ else:
+ qzmin = gridder.zaxis.min()
if 'qmax' in kwargs:
- qzmax = min(gridder.zaxis.max(),kwargs['qmax'])
- else: qzmax = gridder.zaxis.max()
+ qzmax = min(gridder.zaxis.max(), kwargs['qmax'])
+ else:
+ qzmax = gridder.zaxis.max()
if 'qrange' in kwargs:
qrange = kwargs['qrange']
- else: qrange = 0.
+ else:
+ qrange = 0.
# find line corresponding to qxpos,qzpos
- ixmin,iymin,izmin = getindex3d(qxpos-qrange/2.,qypos-qrange/2.,qzmin,gridder.xaxis,gridder.yaxis,gridder.zaxis)
- ixmax,iymax,izmax = getindex3d(qxpos+qrange/2.,qypos+qrange/2.,qzmax,gridder.xaxis,gridder.yaxis,gridder.zaxis)
+ ixmin, iymin, izmin = getindex3d(
+ qxpos - qrange / 2., qypos - qrange / 2., qzmin,
+ gridder.xaxis, gridder.yaxis, gridder.zaxis)
+ ixmax, iymax, izmax = getindex3d(
+ qxpos + qrange / 2., qypos + qrange / 2., qzmax,
+ gridder.xaxis, gridder.yaxis, gridder.zaxis)
if ('qmin' not in kwargs) and ('qmax' not in kwargs):
- izmin = 0; izmax = gridder.zaxis.size
+ izmin = 0
+ izmax = gridder.zaxis.size
if qrange > 0:
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.analysis.get_qz_scan3d: %d points used for integration" %((ixmax-ixmin+1)*(iymax-iymin+1)))
- return gridder.zaxis[izmin:izmax+1],(gridder.gdata[ixmin:ixmax+1,iymin:iymax+1,izmin:izmax+1].sum(axis=1)).sum(axis=0)/((ixmax-ixmin+1)*(iymax-iymin+1))
+ print("XU.analysis.get_qz_scan3d: %d points used for integration"
+ % ((ixmax - ixmin + 1) * (iymax - iymin + 1)))
+ return gridder.zaxis[izmin:izmax + 1], \
+ (gridder.data[ixmin:ixmax + 1,
+ iymin:iymax + 1,
+ izmin:izmax + 1].sum(axis=1)).sum(axis=0) /\
+ ((ixmax - ixmin + 1) * (iymax - iymin + 1))
else:
- return gridder.zaxis[izmin:izmax+1],gridder.gdata[ixmin,iymin,izmin:izmax+1]
-
+ return gridder.zaxis[izmin:izmax + 1], \
+ gridder.data[ixmin, iymin, izmin:izmax + 1]
diff --git a/xrayutilities/analysis/misc.py b/xrayutilities/analysis/misc.py
index 77c14f6..d78ed8a 100644
--- a/xrayutilities/analysis/misc.py
+++ b/xrayutilities/analysis/misc.py
@@ -24,7 +24,8 @@ import numpy
from .. import config
from .. import math
-def getangles(peak,sur,inp):
+
+def getangles(peak, sur, inp):
"""
calculates the chi and phi angles for a given peak
@@ -37,7 +38,8 @@ def getangles(peak,sur,inp):
Returns
-------
- [chi,phi] for the given peak on surface sur with inplane direction inp as reference
+ [chi,phi] for the given peak on surface sur with inplane direction inp
+ as reference
Example
-------
@@ -51,44 +53,46 @@ def getangles(peak,sur,inp):
sur = numpy.array(sur)
inp = numpy.array(inp)
- peak = peak/numpy.linalg.norm(peak)
- sur = sur/numpy.linalg.norm(sur)
- inp = inp/numpy.linalg.norm(inp)
+ peak = peak / numpy.linalg.norm(peak)
+ sur = sur / numpy.linalg.norm(sur)
+ inp = inp / numpy.linalg.norm(inp)
# calculate reference inplane direction
- inplane = numpy.cross(numpy.cross(sur,inp),sur)
- inplane = inplane/numpy.linalg.norm(inplane)
+ inplane = numpy.cross(numpy.cross(sur, inp), sur)
+ inplane = inplane / numpy.linalg.norm(inplane)
if config.VERBOSITY >= config.INFO_ALL:
print("XU.analyis.getangles: reference inplane direction: ", inplane)
# calculate inplane direction of peak
- pinp = numpy.cross(numpy.cross(sur,peak),sur)
- pinp = pinp/numpy.linalg.norm(pinp)
- if(numpy.linalg.norm(numpy.cross(sur,peak))<=config.EPSILON): pinp = inplane
+ pinp = numpy.cross(numpy.cross(sur, peak), sur)
+ pinp = pinp / numpy.linalg.norm(pinp)
+ if(numpy.linalg.norm(numpy.cross(sur, peak)) <= config.EPSILON):
+ pinp = inplane
if config.VERBOSITY >= config.INFO_ALL:
print("XU.analyis.getangles: peaks inplane direction: ", pinp)
# calculate angles
- r2d = 180./numpy.pi
- chi = numpy.arccos(numpy.dot(sur,peak))*r2d
- #print numpy.dot(sur,peak),numpy.dot(sur,numpy.cross(inplane,pinp)),numpy.sign(numpy.dot(sur,numpy.cross(inplane,pinp))),numpy.dot(pinp,inplane)
- if(numpy.dot(sur,peak)>=1.-config.EPSILON):
+ r2d = 180. / numpy.pi
+ chi = numpy.arccos(numpy.dot(sur, peak)) * r2d
+ # print
+ # numpy.dot(sur,peak),numpy.dot(sur,numpy.cross(inplane,pinp)),numpy.sign(numpy.dot(sur,numpy.cross(inplane,pinp))),numpy.dot(pinp,inplane)
+ if(numpy.dot(sur, peak) >= 1. - config.EPSILON):
chi = 0.
phi = 0.
- elif(numpy.dot(sur,peak)<=-1.+config.EPSILON):
- chi=180.
- phi=0.
- elif(numpy.dot(sur,numpy.cross(inplane,pinp))<=config.EPSILON):
- if numpy.dot(pinp,inplane) >= 1.0:
+ elif(numpy.dot(sur, peak) <= -1. + config.EPSILON):
+ chi = 180.
+ phi = 0.
+ elif(numpy.dot(sur, numpy.cross(inplane, pinp)) <= config.EPSILON):
+ if numpy.dot(pinp, inplane) >= 1.0:
phi = 0.
- elif numpy.dot(pinp,inplane) <= -1.0:
- phi =180.
+ elif numpy.dot(pinp, inplane) <= -1.0:
+ phi = 180.
else:
- phi = numpy.sign(numpy.dot(sur,numpy.cross(inplane,pinp)))*numpy.arccos(numpy.dot(pinp,inplane))*r2d
+ phi = numpy.sign(numpy.dot(sur, numpy.cross(inplane, pinp))) *\
+ numpy.arccos(numpy.dot(pinp, inplane)) * r2d
else:
- phi = numpy.sign(numpy.dot(sur,numpy.cross(inplane,pinp)))*numpy.arccos(numpy.dot(pinp,inplane))*r2d
- phi = phi - round(phi/360.)*360
-
- return (chi,phi)
-
+ phi = numpy.sign(numpy.dot(sur, numpy.cross(inplane, pinp))) * \
+ numpy.arccos(numpy.dot(pinp, inplane)) * r2d
+ phi = phi - round(phi / 360.) * 360
+ return (chi, phi)
diff --git a/xrayutilities/analysis/sample_align.py b/xrayutilities/analysis/sample_align.py
index 8f8c778..03e1b8b 100644
--- a/xrayutilities/analysis/sample_align.py
+++ b/xrayutilities/analysis/sample_align.py
@@ -16,12 +16,13 @@
# Copyright (C) 2011,2013 Dominik Kriegner <dominik.kriegner at gmail.com>
"""
-functions to help with experimental alignment during experiments, especially for
-experiments with linear detectors
+functions to help with experimental alignment during experiments, especially
+for experiments with linear and area detectors
"""
import re
import numpy
+import numbers
import scipy
import scipy.stats
import scipy.optimize as optimize
@@ -39,17 +40,23 @@ from .. import cxrayutilities
try:
from matplotlib import pyplot as plt
-except RuntimeError:
+except ImportError:
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.analysis.sample_align: warning; plotting functionality not available")
+ print("XU.analysis.sample_align: warning; plotting functionality "
+ "not available")
# regular expression to check goniometer circle syntax
circleSyntax = re.compile("[xyz][+-]")
#################################################
-## channel per degree calculation
+# channel per degree calculation
#################################################
-def psd_chdeg(angles,channels,stdev=None,usetilt=True,plot=True,datap="kx",modelline="r--",modeltilt="b-",fignum=None,mlabel="fit",mtiltlabel="fit w/tilt",dlabel="data",figtitle=True):
+
+
+def psd_chdeg(angles, channels, stdev=None, usetilt=True, plot=True,
+ datap="kx", modelline="r--", modeltilt="b-", fignum=None,
+ mlabel="fit", mtiltlabel="fit w/tilt", dlabel="data",
+ figtitle=True):
"""
function to determine the channels per degree using a linear
fit of the function nchannel = center_ch+chdeg*tan(angles)
@@ -64,7 +71,9 @@ def psd_chdeg(angles,channels,stdev=None,usetilt=True,plot=True,datap="kx",model
keyword arguments:
stdev standard deviation of the beam position
plot: flag to specify if a visualization of the fit should be done
- usetilt whether to use model considering a detector tilt (deviation angle of the pixel direction from orthogonal to the primary beam) (default: True)
+ usetilt whether to use model considering a detector tilt, i.e. deviation
+ angle of the pixel direction from orthogonal to the primary beam
+ (default: True)
datap: plot format of data points
modelline: plot format of modelline
modeltilt: plot format of modeltilt
@@ -72,21 +81,26 @@ def psd_chdeg(angles,channels,stdev=None,usetilt=True,plot=True,datap="kx",model
mlabel: label of the model w/o tilt to be used in the plot
mtiltlabel: label of the model with tilt to be used in the plot
dlabel: label of the data line to be used in the plot
- figtitle: boolean to tell if the figure title should show the fit parameters
+ figtitle: boolean to tell if the figure title should show the fit
+ parameters
Returns
-------
(pixelwidth,centerch,tilt)
- pixelwidth: the width of one detector channel @ 1m distance, which is negative in case the hit channel number decreases upon an increase of the detector angle.
+ pixelwidth: the width of one detector channel @ 1m distance, which is
+ negative in case the hit channel number decreases upon an
+ increase of the detector angle.
centerch: center channel of the detector
- tilt: tilt of the detector from perpendicular to the beam (will be zero in case of usetilt=False)
+ tilt: tilt of the detector from perpendicular to the beam
+ (will be zero in case of usetilt=False)
Note:
- L/pixelwidth*pi/180 = channel/degree for large detector distance with the sample detector disctance L
+ L/pixelwidth*pi/180 = channel/degree for large detector distance with the
+ sample detector disctance L
"""
- if stdev == None:
+ if stdev is None:
stdevu = numpy.ones(len(channels))
else:
stdevu = stdev
@@ -98,13 +112,14 @@ def psd_chdeg(angles,channels,stdev=None,usetilt=True,plot=True,datap="kx",model
Parameters
----------
- p ... [L/w_pix*pi/180 ~= channel/degree, center_channel, detector_tilt]
- with L sample detector disctance
+ p ... [L/w_pix*pi/180 ~= channel/degree, center_channel,
+ detector_tilt] with L sample detector disctance, and
w_pix the width of one detector channel
x ... independent variable of the model: detector angle (degree)
"""
rad = numpy.radians(x)
- r = numpy.degrees(p[0])*numpy.sin(rad)/numpy.cos(rad-numpy.radians(p[2])) + p[1]
+ r = numpy.degrees(p[0]) * numpy.sin(rad) / \
+ numpy.cos(rad - numpy.radians(p[2])) + p[1]
return r
def straight_tilt_der_x(p, x):
@@ -114,72 +129,90 @@ def psd_chdeg(angles,channels,stdev=None,usetilt=True,plot=True,datap="kx",model
"""
rad = numpy.radians(x)
p2 = numpy.radians(p[2])
- r = numpy.degrees(p[0])*(numpy.cos(rad)/numpy.cos(rad-p2) + numpy.sin(rad)/numpy.cos(rad-p2)**2*numpy.sin(rad-p2))
+ r = numpy.degrees(p[0]) * \
+ (numpy.cos(rad) / numpy.cos(rad - p2) +
+ numpy.sin(rad) / numpy.cos(rad - p2) ** 2 * numpy.sin(rad - p2))
return r
def straight_tilt_der_p(p, x):
"""
- derivative of straight-linear detector model with respect to the paramters
- for parameter description see straigt_tilt
+ derivative of straight-linear detector model with respect to the
+ paramters for parameter description see straigt_tilt
"""
rad = numpy.radians(x)
p2 = numpy.radians(p[2])
- r = numpy.concatenate([180./numpy.pi*numpy.sin(rad)/numpy.cos(rad-p2),\
- numpy.ones(x.shape,dtype=numpy.float),\
- -numpy.degrees(p[0])*numpy.sin(rad)/numpy.cos(rad-p2)**2*numpy.sin(rad-p2)])
+ r = numpy.concatenate([180. / numpy.pi * numpy.sin(rad) /
+ numpy.cos(rad - p2),
+ numpy.ones(x.shape, dtype=numpy.float),
+ - numpy.degrees(p[0]) * numpy.sin(rad) /
+ numpy.cos(rad - p2) ** 2 *
+ numpy.sin(rad - p2)])
r.shape = (3,) + x.shape
return r
# fit linear
model = models.unilinear
- data = odr.RealData(angles,channels,sy=stdevu)
- my_odr = odr.ODR(data,model)
+ data = odr.RealData(angles, channels, sy=stdevu)
+ my_odr = odr.ODR(data, model)
# fit type 2 for least squares
my_odr.set_job(fit_type=2)
fitlin = my_odr.run()
# fit linear with tangens angle
model = models.unilinear
- data = odr.RealData(numpy.degrees(numpy.tan(numpy.radians(angles))),channels,sy=stdevu)
- my_odr = odr.ODR(data,model)
+ data = odr.RealData(numpy.degrees(numpy.tan(numpy.radians(angles))),
+ channels, sy=stdevu)
+ my_odr = odr.ODR(data, model)
# fit type 2 for least squares
my_odr.set_job(fit_type=2)
fittan = my_odr.run()
if usetilt:
# fit tilted straight detector model
- model = odr.Model(straight_tilt, fjacd=straight_tilt_der_x, fjacb=straight_tilt_der_p)
- data = odr.RealData(angles,channels,sy=stdevu)
- my_odr = odr.ODR(data,model,beta0=[fittan.beta[0],fittan.beta[1],0])
+ model = odr.Model(straight_tilt, fjacd=straight_tilt_der_x,
+ fjacb=straight_tilt_der_p)
+ data = odr.RealData(angles, channels, sy=stdevu)
+ my_odr = odr.ODR(data, model, beta0=[fittan.beta[0],
+ fittan.beta[1], 0])
# fit type 2 for least squares
my_odr.set_job(fit_type=2)
fittilt = my_odr.run()
- try: plt.__name__
+ try:
+ plt.__name__
except NameError:
- print("XU.analyis.psd_chdeg: Warning: plot functionality not available")
- plot = False
+ print("XU.analyis.psd_chdeg: Warning: plot functionality not "
+ "available")
+ plot = False
if plot:
markersize = 6.0
markeredgewidth = 1.5
linewidth = 2.0
- if fignum==None:
+ if fignum is None:
plt.figure()
- else:
+ else:
plt.figure(fignum)
# first plot to show linear model
ax1 = plt.subplot(211)
- angr = angles.max()-angles.min()
- angp = numpy.linspace(angles.min()-angr*0.1,angles.max()+angr*.1,1000)
- plt.plot(angp,models._unilin(fittan.beta,numpy.degrees(numpy.tan(numpy.radians(angp)))),modelline,label=mlabel,lw=linewidth)
- plt.plot(angp,models._unilin(fitlin.beta,angp),'k-',label='')
+ angr = angles.max() - angles.min()
+ angp = numpy.linspace(angles.min() - angr * 0.1,
+ angles.max() + angr * .1, 1000)
+ plt.plot(angp, models._unilin(fittan.beta,
+ numpy.degrees(numpy.tan(numpy.radians(angp)))),
+ modelline, label=mlabel, lw=linewidth)
+ plt.plot(angp, models._unilin(fitlin.beta, angp), 'k-', label='')
if usetilt:
- plt.plot(angp,straight_tilt(fittilt.beta,angp),modeltilt, label=mtiltlabel,lw=linewidth)
- if stdev == None:
- plt.plot(angles,channels,datap, ms=markersize, mew=markeredgewidth, mec=datap[0], mfc='none', label=dlabel)
+ plt.plot(angp, straight_tilt(fittilt.beta, angp),
+ modeltilt, label=mtiltlabel, lw=linewidth)
+ if stdev is None:
+ plt.plot(angles, channels, datap, ms=markersize,
+ mew=markeredgewidth, mec=datap[0],
+ mfc='none', label=dlabel)
else:
- plt.errorbar(angles,channels,fmt=datap,yerr=stdevu, ms=markersize, mew=markeredgewidth, mec=datap[0], mfc='none', label=dlabel, ecolor='0.5')
+ plt.errorbar(angles, channels, fmt=datap, yerr=stdevu,
+ ms=markersize, mew=markeredgewidth, mec=datap[0],
+ mfc='none', label=dlabel, ecolor='0.5')
plt.grid(True)
leg = plt.legend(numpoints=1)
leg.get_frame().set_alpha(0.8)
@@ -187,24 +220,38 @@ def psd_chdeg(angles,channels,stdev=None,usetilt=True,plot=True,datap="kx",model
plt.ylabel("channel number")
# lower plot to show deviations from linear model
- ax2 = plt.subplot(212,sharex=ax1)
- plt.plot(angp,models._unilin(fittan.beta,numpy.degrees(numpy.tan(numpy.radians(angp)))) - models._unilin(fitlin.beta,angp),modelline,label=mlabel,lw=linewidth)
+ ax2 = plt.subplot(212, sharex=ax1)
+ plt.plot(angp, models._unilin(fittan.beta,
+ numpy.degrees(numpy.tan(numpy.radians(angp))))
+ - models._unilin(fitlin.beta, angp),
+ modelline, label=mlabel, lw=linewidth)
if usetilt:
- plt.plot(angp,straight_tilt(fittilt.beta,angp) - models._unilin(fitlin.beta,angp),modeltilt,label=mtiltlabel,lw=linewidth)
- if stdev == None:
- plt.plot(angles,channels - models._unilin(fitlin.beta,angles),datap, ms=markersize, mew=markeredgewidth, mec=datap[0], mfc='none', label=dlabel)
+ plt.plot(angp, straight_tilt(fittilt.beta, angp)
+ - models._unilin(fitlin.beta, angp),
+ modeltilt, label=mtiltlabel, lw=linewidth)
+ if stdev is None:
+ plt.plot(angles, channels - models._unilin(fitlin.beta, angles),
+ datap, ms=markersize, mew=markeredgewidth, mec=datap[0],
+ mfc='none', label=dlabel)
else:
- plt.errorbar(angles,channels - models._unilin(fitlin.beta,angles),fmt=datap,yerr=stdevu, ms=markersize, mew=markeredgewidth, mec=datap[0], mfc='none', label=dlabel,ecolor='0.5')
+ plt.errorbar(angles,
+ channels - models._unilin(fitlin.beta, angles),
+ fmt=datap, yerr=stdevu, ms=markersize,
+ mew=markeredgewidth, mec=datap[0], mfc='none',
+ label=dlabel, ecolor='0.5')
plt.xlabel("detector angle (deg)")
plt.ylabel("ch. num. - linear trend")
plt.grid(True)
- plt.hlines(0,angp.min(),angp.max())
-
+ plt.hlines(0, angp.min(), angp.max())
+
if figtitle:
if usetilt:
- plt.suptitle("L/w*pi/180: %8.2f; center channel: %8.2f; tilt: %5.2fdeg"%(fittilt.beta[0],fittilt.beta[1],fittilt.beta[2]))
+ plt.suptitle(
+ "L/w*pi/180: %8.2f; center channel: %8.2f; tilt: %5.2fdeg"
+ % (fittilt.beta[0], fittilt.beta[1], fittilt.beta[2]))
else:
- plt.suptitle("L/w*pi/180: %8.2f; center channel: %8.2f"%(fittan.beta[0],fittan.beta[1]))
+ plt.suptitle("L/w*pi/180: %8.2f; center channel: %8.2f"
+ % (fittan.beta[0], fittan.beta[1]))
if usetilt:
fit = fittilt
@@ -213,63 +260,78 @@ def psd_chdeg(angles,channels,stdev=None,usetilt=True,plot=True,datap="kx",model
if config.VERBOSITY >= config.INFO_LOW:
if usetilt:
- print("XU.analysis.psd_chdeg: channelwidth at 1m / center channel / tilt: %8.4e / %8.2f / %6.3fdeg" % (numpy.abs(1/numpy.degrees(fit.beta[0])),fit.beta[1],fit.beta[2]))
- print("XU.analysis.psd_chdeg: error of channelwidth / center channel / tilt: %8.4e / %8.3f / %6.3fdeg" % (numpy.radians(fit.sd_beta[0]/fit.beta[0]**2),fit.sd_beta[1],fit.sd_beta[2]))
+ print("XU.analysis.psd_chdeg: channelwidth at 1m / center channel /"
+ " tilt: %8.4e / %8.2f / %6.3fdeg"
+ % (numpy.abs(1 / numpy.degrees(fit.beta[0])),
+ fit.beta[1], fit.beta[2]))
+ print("XU.analysis.psd_chdeg: error of channelwidth / "
+ "center channel / tilt: %8.4e / %8.3f / %6.3fdeg"
+ % (numpy.radians(fit.sd_beta[0] / fit.beta[0] ** 2),
+ fit.sd_beta[1], fit.sd_beta[2]))
else:
- print("XU.analysis.psd_chdeg: channelwidth at 1m / center channel: %8.4e / %8.2f" % (1/numpy.degrees(fit.beta[0]),fit.beta[1]))
- print("XU.analysis.psd_chdeg: error of channelwidth / center channel: %8.4e / %8.3f" % (numpy.radians(fit.sd_beta[0]/fit.beta[0]**2),fit.sd_beta[1]))
+ print("XU.analysis.psd_chdeg: channelwidth at 1m / center channel: "
+ "%8.4e / %8.2f"
+ % (1 / numpy.degrees(fit.beta[0]), fit.beta[1]))
+ print("XU.analysis.psd_chdeg: error of channelwidth / "
+ "center channel: %8.4e / %8.3f"
+ % (numpy.radians(fit.sd_beta[0] / fit.beta[0] ** 2),
+ fit.sd_beta[1]))
if usetilt:
- return (1./numpy.degrees(fit.beta[0]),fit.beta[1],fit.beta[2])
+ return (1. / numpy.degrees(fit.beta[0]), fit.beta[1], fit.beta[2])
else:
- return (1./numpy.degrees(fit.beta[0]),fit.beta[1],0.)
+ return (1. / numpy.degrees(fit.beta[0]), fit.beta[1], 0.)
#################################################
-## channel per degree calculation from scan with
-## linear detector (determined maximum by Gauss fit)
+# channel per degree calculation from scan with
+# linear detector (determined maximum by Gauss fit)
#################################################
-def linear_detector_calib(angle,mca_spectra,**keyargs):
+def linear_detector_calib(angle, mca_spectra, **keyargs):
"""
function to calibrate the detector distance/channel per degrees
for a straight linear detector mounted on a detector arm
- parameters
+ Parameters
----------
- angle ........ array of angles in degree of measured detector spectra
- mca_spectra .. corresponding detector spectra
- (shape: (len(angle),Nchannels)
+ angle: array of angles in degree of measured detector spectra
+ mca_spectra : corresponding detector spectra
+ (shape: (len(angle), Nchannels)
- **keyargs passed to psd_chdeg function used for the modelling, additional options are:
- r_i .......... primary beam direction as vector [xyz][+-]; default: 'y+'
- detaxis ...... detector arm rotation axis [xyz][+-] e.g. 'x+'; default: 'x+'
+ keyword arguments:
+ r_i: primary beam direction as vector [xyz][+-]; default: 'y+'
+ detaxis: detector arm rotation axis [xyz][+-]; default: 'x+'
- selected options from psd_chdeg:
+ other options are passed to psd_chdeg function, options include:
plot: flag to specify if a visualization of the fit should be done
- usetilt: whether to use model considering a detector tilt (deviation angle of the pixel direction from orthogonal to the primary beam) (default: True)
-
- Note: see help of psd_chdeg for more options
+ usetilt: whether to use model considering a detector tilt, i.e.
+ deviation angle of the pixel direction from orthogonal to the
+ primary beam) (default: True)
- returns
+ Note: see help of psd_chdeg for more options
+
+ Returns
-------
- pixelwidth (at one meter distance) , center_channel[, detector_tilt]
-
- Note: L/pixelwidth*pi/180 ~= channel/degree, with the sample detector distance L
+ pixelwidth (at one meter distance), center_channel[, detector_tilt]
+
+ Note: L/pixelwidth*pi/180 ~= channel/degree, with the sample detector
+ distance L
- pixelwidth is negative in case the hit channel number decreases upon an increase of the detector angle
- The function also prints out how a linear detector can be initialized using the results
- obtained from this calibration. Carefully check the results
+ pixelwidth is negative in case the hit channel number decreases upon an
+ increase of the detector angle The function also prints out how a linear
+ detector can be initialized using the results obtained from this
+ calibration. Carefully check the results
"""
-
+
if "detaxis" in keyargs:
detrotaxis = keyargs["detaxis"]
keyargs.pop("detaxis")
- else: # use default
+ else: # use default
detrotaxis = 'x+'
if "r_i" in keyargs:
r_i = keyargs["r_i"]
keyargs.pop("r_i")
- else: # use default
+ else: # use default
r_i = 'y+'
# max intensity per spectrum
@@ -284,26 +346,30 @@ def linear_detector_calib(angle,mca_spectra,**keyargs):
ang = []
nignored = 0
for i in range(len(mca_spectra)):
- #print(i)
- row = mca_spectra[i,:]
+ # print(i)
+ row = mca_spectra[i, :]
row_int = row.sum()
- #print(row_int)
- if (numpy.abs(row_int-mca_avg) > 3*mca_std) or (row_int-mca_rowmax*0.7 < 0):
+ # print(row_int)
+ if ((numpy.abs(row_int - mca_avg) > 3 * mca_std) or
+ (row_int - mca_rowmax * 0.7 < 0)):
if config.VERBOSITY >= config.DEBUG:
- print("XU.analysis.linear_detector_calib: spectrum #%d out of intensity range -> ignored" %i)
+ print("XU.analysis.linear_detector_calib: spectrum #%d "
+ "out of intensity range -> ignored" % i)
nignored += 1
continue
maxp = numpy.argmax(row)
- fwhm = fwhm_exp(numpy.arange(row.size),row)
- N = int(7*numpy.ceil(fwhm))//2*2
+ fwhm = fwhm_exp(numpy.arange(row.size), row)
+ N = int(7 * numpy.ceil(fwhm)) // 2 * 2
# fit beam position
# determine maximal usable length of array around peak position
- Nuse = min(maxp+N//2,len(row)-1) - max(maxp-N//2,0)
- #print("%d %d %d"%(N,max(maxp-N//2,0),min(maxp+N//2,len(row)-1)))
- param, perr, itlim = math.gauss_fit(numpy.arange(Nuse),row[max(maxp-N//2,0):min(maxp+N//2,len(row)-1)])
- param[0] += max(maxp-N//2,0)
+ Nuse = min(maxp + N // 2, len(row) - 1) - max(maxp - N // 2, 0)
+ # print("%d %d %d"%(N,max(maxp-N//2,0),min(maxp+N//2,len(row)-1)))
+ param, perr, itlim = math.gauss_fit(
+ numpy.arange(Nuse),
+ row[max(maxp - N // 2, 0):min(maxp + N // 2, len(row) - 1)])
+ param[0] += max(maxp - N // 2, 0)
pos.append(param[0])
posstd.append(perr[0])
ang.append(angle[i])
@@ -318,13 +384,13 @@ def linear_detector_calib(angle,mca_spectra,**keyargs):
else:
sign = '+'
- detaxis=' '
- detd = numpy.cross(math.getVector(detrotaxis),math.getVector(r_i))
+ detaxis = ' '
+ detd = numpy.cross(math.getVector(detrotaxis), math.getVector(r_i))
argm = numpy.abs(detd).argmax()
- def flipsign(char,val):
- if numpy.sign(val)<0:
- if char=='+':
+ def flipsign(char, val):
+ if numpy.sign(val) < 0:
+ if char == '+':
return '-'
else:
return '+'
@@ -332,28 +398,38 @@ def linear_detector_calib(angle,mca_spectra,**keyargs):
return char
if argm == 0:
- detaxis = 'x'+flipsign(sign,detd[argm])
+ detaxis = 'x' + flipsign(sign, detd[argm])
elif argm == 1:
- detaxis = 'y'+flipsign(sign,detd[argm])
+ detaxis = 'y' + flipsign(sign, detd[argm])
elif argm == 2:
- detaxis = 'z'+flipsign(sign,detd[argm])
+ detaxis = 'z' + flipsign(sign, detd[argm])
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.analysis.linear_detector_calib:\n\tused/total spectra: %d/%d" %(mca_spectra.shape[0]-nignored,mca_spectra.shape[0]))
- print("\tdetector rotation axis (given by user/default input): %s" %detrotaxis)
- if len(detparam)==3:
+ print("XU.analysis.linear_detector_calib:\n\tused/total spectra: %d/%d"
+ % (mca_spectra.shape[0] - nignored, mca_spectra.shape[0]))
+ print("\tdetector rotation axis (given by user/default input): %s"
+ % detrotaxis)
+ if len(detparam) == 3:
tilt = detparam[2]
else:
tilt = 0
- print("\tdetector initialization with: init_linear('%s',%.2f,%d,pixelwidth=%.4e,distance=1.,tilt=%.2f)" %(detaxis,numpy.abs(detparam[1]),mca_spectra.shape[1],numpy.abs(detparam[0]),tilt))
+ print("\tdetector initialization with: init_linear('%s',%.2f,%d"
+ ",pixelwidth=%.4e,distance=1.,tilt=%.2f)"
+ % (detaxis, numpy.abs(detparam[1]), mca_spectra.shape[1],
+ numpy.abs(detparam[0]), tilt))
return detparam
######################################################
-## detector parameter calculation from scan with
-## area detector (determine maximum by center of mass)
+# detector parameter calculation from scan with
+# area detector (determine maximum by center of mass)
######################################################
-def area_detector_calib(angle1,angle2,ccdimages,detaxis,r_i,plot=True,cut_off = 0.7,start = (0,0,0,0), fix = (False,False,False,False), fig=None,wl=None,plotlog=False,debug=False):
+
+
+def area_detector_calib(angle1, angle2, ccdimages, detaxis, r_i, plot=True,
+ cut_off=0.7, start=(0, 0, 0, 0),
+ fix=(False, False, False, False),
+ fig=None, wl=None, plotlog=False, debug=False):
"""
function to calibrate the detector parameters of an area detector
it determines the detector tilt possible rotations and offsets in the
@@ -370,31 +446,36 @@ def area_detector_calib(angle1,angle2,ccdimages,detaxis,r_i,plot=True,cut_off =
default 'x+'
keyword_arguments:
- plot .... flag to determine if results and intermediate results should be plotted
- default: True
- cut_off . cut off intensity to decide if image is used for the determination or not
- default: 0.7 = 70%
- start ... sequence of start values of the fit for parameters,
- which can not be estimated automatically
- these are:
- tiltazimuth,tilt,detector_rotation,outerangle_offset. By default (0,0,0,0) is used.
+ plot .... flag to determine if results and intermediate results should
+ be plotted; default: True
+ cut_off . cut off intensity to decide if image is used for the
+ determination or not; default: 0.7 = 70%
+ start ... sequence of start values of the fit for parameters, which can
+ not be estimated automatically. these are:
+ tiltazimuth,tilt,detector_rotation,outerangle_offset. By
+ default (0,0,0,0) is used.
fix ..... fix parameters of start (default: (False,False,False,False))
fig ..... matplotlib figure used for plotting the error
default: None (creates own figure)
- wl ...... wavelength of the experiment in Angstrom (default: config.WAVELENGTH)
- value does not matter here and does only affect the scaling of the error
- plotlog . flag to specify if the created error plot should be on log-scale
- debug ... flag to specify that you want to see verbose output and saving of images to show if the CEN determination works
+ wl ...... wavelength of the experiment in Angstrom (default:
+ config.WAVELENGTH) value does not really matter here but does
+ affect the scaling of the error
+ plotlog . flag to specify if the created error plot should be on
+ log-scale
+ debug ... flag to specify that you want to see verbose output and
+ saving of images to show if the CEN determination works
"""
if plot:
- try: plt.__name__
+ try:
+ plt.__name__
except NameError:
- print("XU.analyis.area_detector_calib: Warning: plot functionality not available")
+ print("XU.analyis.area_detector_calib: Warning: plot functionality"
+ " not available")
plot = False
- if wl==None:
+ if wl is None:
wl = config.WAVELENGTH
else:
wl = utilities.wavelength(wl)
@@ -402,11 +483,12 @@ def area_detector_calib(angle1,angle2,ccdimages,detaxis,r_i,plot=True,cut_off =
t0 = time.time()
Npoints = len(angle1)
if debug:
- print("number of given images: %d"%Npoints)
+ print("number of given images: %d" % Npoints)
# determine center of mass position from detector images
- # also use only images with an intensity larger than 70% of the average intensity
- n1 = numpy.zeros(0,dtype=numpy.double)
+ # also use only images with an intensity larger than 70% of the average
+ # intensity
+ n1 = numpy.zeros(0, dtype=numpy.double)
n2 = n1
ang1 = n1
ang2 = n1
@@ -415,36 +497,38 @@ def area_detector_calib(angle1,angle2,ccdimages,detaxis,r_i,plot=True,cut_off =
for i in range(Npoints):
avg += numpy.sum(ccdimages[i])
avg /= float(Npoints)
- (N1,N2) = ccdimages[0].shape
+ (N1, N2) = ccdimages[0].shape
if debug:
- print("average intensity per image: %.1f" %avg)
+ print("average intensity per image: %.1f" % avg)
for i in range(Npoints):
img = ccdimages[i]
- if numpy.sum(img) > cut_off*avg:
- [cen1,cen2] = center_of_mass(img)
+ if numpy.sum(img) > cut_off * avg:
+ [cen1, cen2] = center_of_mass(img)
if debug:
plt.figure("_ccd")
- plt.imshow(utilities.maplog(img),origin='low')
- plt.plot(cen2,cen1,"wo",mfc='none')
- plt.axis([cen2-25,cen2+25,cen1-25,cen1+25])
- plt.savefig("xu_calib_ccd_img%d.png"%i)
+ plt.imshow(utilities.maplog(img), origin='low')
+ plt.plot(cen2, cen1, "wo", mfc='none')
+ plt.axis([cen2 - 25, cen2 + 25, cen1 - 25, cen1 + 25])
+ plt.savefig("xu_calib_ccd_img%d.png" % i)
plt.close("_ccd")
- n1 = numpy.append(n1,cen1)
- n2 = numpy.append(n2,cen2)
- ang1 = numpy.append(ang1,angle1[i])
- ang2 = numpy.append(ang2,angle2[i])
- #if debug:
- # print("%8.3f %8.3f \t%.2f %.2f"%(angle1[i],angle2[i],cen1,cen2))
+ n1 = numpy.append(n1, cen1)
+ n2 = numpy.append(n2, cen2)
+ ang1 = numpy.append(ang1, angle1[i])
+ ang2 = numpy.append(ang2, angle2[i])
+ # if debug:
+ # print("%8.3f %8.3f \t%.2f %.2f" % (angle1[i], angle2[i],
+ # cen1, cen2))
Nused = len(ang1)
if debug:
- print("Nused / Npoints: %d / %d" %(Nused,Npoints))
+ print("Nused / Npoints: %d / %d" % (Nused, Npoints))
# determine detector directions
- detdir1,detdir2 = _determine_detdir(ang1-start[3],ang2,n1,n2,detaxis,r_i)
+ detdir1, detdir2 = _determine_detdir(
+ ang1 - start[3], ang2, n1, n2, detaxis, r_i)
epslist = []
paramlist = []
@@ -453,15 +537,17 @@ def area_detector_calib(angle1,angle2,ccdimages,detaxis,r_i,plot=True,cut_off =
print("tiltaz tilt detrot offset: error (relative) (fittime)")
print("------------------------------------------------------------")
- #find optimal detector rotation (however keep other parameters free)
+ # find optimal detector rotation (however keep other parameters free)
detrot = start[2]
if not fix[2]:
- for detrotstart in numpy.linspace(start[2]-1,start[2]+1,20):
+ for detrotstart in numpy.linspace(start[2] - 1, start[2] + 1, 20):
start = start[:2] + (detrotstart,) + (start[3],)
- eps,param,fit = _area_detector_calib_fit(ang1,ang2,n1,n2,detaxis,r_i,detdir1, detdir2,start = start, fix = fix, full_output=True,wl = wl)
+ eps, param, fit = _area_detector_calib_fit(
+ ang1, ang2, n1, n2, detaxis, r_i, detdir1, detdir2,
+ start=start, fix=fix, full_output=True, wl=wl)
epslist.append(eps)
paramlist.append(param)
- if epslist[-1]<epsmin:
+ if epslist[-1] < epsmin:
epsmin = epslist[-1]
parammin = param
fitmin = fit
@@ -474,32 +560,40 @@ def area_detector_calib(angle1,angle2,ccdimages,detaxis,r_i,plot=True,cut_off =
Ntilt = 1 if fix[1] else 6
Noffset = 1 if fix[3] else 100
if fix[3]:
- Ntilt = Ntilt*5 if not fix[1] else Ntilt
- Ntiltaz = Ntiltaz*5 if not fix[0] else Ntiltaz
+ Ntilt = Ntilt * 5 if not fix[1] else Ntilt
+ Ntiltaz = Ntiltaz * 5 if not fix[0] else Ntiltaz
startparam = start[:2] + (detrot,) + (start[3],)
- for tiltazimuth in numpy.linspace(startparam[0] if fix[0] else 0,360,Ntiltaz,endpoint=False):
- for tilt in numpy.linspace(startparam[1] if fix[1] else 0,4,Ntilt):
- for offset in numpy.linspace(startparam[3] if fix[3] else -3+startparam[3],3+startparam[3],Noffset):
+ for tiltazimuth in numpy.linspace(startparam[0] if fix[0] else 0,
+ 360, Ntiltaz, endpoint=False):
+ for tilt in numpy.linspace(startparam[1] if fix[1] else 0, 4, Ntilt):
+ for offset in numpy.linspace(
+ startparam[3] if fix[3] else - 3 + startparam[3],
+ 3 + startparam[3], Noffset):
t1 = time.time()
- start = (tiltazimuth,tilt,detrot,offset)
- eps,param,fit = _area_detector_calib_fit(ang1,ang2,n1,n2,detaxis,r_i,detdir1, detdir2,start = start, fix = fix, full_output=True,wl = wl)
+ start = (tiltazimuth, tilt, detrot, offset)
+ eps, param, fit = _area_detector_calib_fit(
+ ang1, ang2, n1, n2, detaxis, r_i, detdir1, detdir2,
+ start=start, fix=fix, full_output=True, wl=wl)
epslist.append(eps)
paramlist.append(param)
t2 = time.time()
- print("%6.1f %6.2f %8.3f %8.3f: %10.4e (%4.2f) (%5.2fsec)" %(start+(epslist[-1],epslist[-1]/epsmin,t2-t1)))
+ print("%6.1f %6.2f %8.3f %8.3f: %10.4e (%4.2f) (%5.2fsec)" %
+ (start + (epslist[-1], epslist[-1] / epsmin, t2 - t1)))
- if epslist[-1]<epsmin:
+ if epslist[-1] < epsmin:
print("************************")
print("new global minimum found")
epsmin = epslist[-1]
parammin = param
fitmin = fit
- print("new best parameters: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f" %parammin)
+ print("new best parameters: %.2f %.2f %10.4e %10.4e "
+ "%.1f %.2f %.3f %.3f" % parammin)
print("************************\n")
- (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset) = parammin
+ (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, detrot,
+ outerangle_offset) = parammin
if plot:
if fig:
@@ -508,68 +602,93 @@ def area_detector_calib(angle1,angle2,ccdimages,detaxis,r_i,plot=True,cut_off =
plt.figure("CCD Calib fit")
nparams = numpy.array(paramlist)
neps = numpy.array(epslist)
- labels = ('cch1 (1)','cch2 (1)',r'pwidth1 ($\mu$m at 1m)','pwidth2 ($\mu$m at 1m)','tiltazimuth (deg)','tilt (deg)','detrot (deg)','outerangle offset (deg)')
+ labels = (
+ 'cch1 (1)',
+ 'cch2 (1)',
+ r'pwidth1 ($\mu$m at 1m)',
+ 'pwidth2 ($\mu$m at 1m)',
+ 'tiltazimuth (deg)',
+ 'tilt (deg)',
+ 'detrot (deg)',
+ 'outerangle offset (deg)')
xscale = (1., 1., 1.e6, 1.e6, 1., 1., 1., 1.)
- #plt.suptitle("best fit: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f" %(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset))
+ # plt.suptitle("best fit: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f"
+ # % (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt,
+ # detrot, outerangle_offset))
for p in range(8):
- plt.subplot(3,3,p+1)
+ plt.subplot(3, 3, p + 1)
if plotlog:
- plt.semilogy(nparams[:,p]*xscale[p],neps,'k.')
+ plt.semilogy(nparams[:, p] * xscale[p], neps, 'k.')
else:
- plt.scatter(nparams[:,p]*xscale[p],neps,c=nparams[:,-1],
- s=10,marker='o',cmap=plt.cm.gnuplot,edgecolor='none')
+ plt.scatter(nparams[:, p] * xscale[p], neps, c=nparams[:, -1],
+ s=10, marker='o', cmap=plt.cm.gnuplot,
+ edgecolor='none')
plt.xlabel(labels[p])
for p in range(8):
- plt.subplot(3,3,p+1)
+ plt.subplot(3, 3, p + 1)
if plotlog:
- plt.semilogy(parammin[p]*xscale[p],epsmin,'ko',ms=8,mew=2.5,mec='k',mfc='w')
+ plt.semilogy(parammin[p] * xscale[p], epsmin, 'ko', ms=8,
+ mew=2.5, mec='k', mfc='w')
else:
- plt.plot(parammin[p]*xscale[p],epsmin,'ko',ms=8,mew=2.5,mec='k',mfc='w')
- plt.ylim(epsmin*0.7,epsmin*2.)
- plt.locator_params(nbins=4,axis='x')
+ plt.plot(parammin[p] * xscale[p], epsmin, 'ko', ms=8, mew=2.5,
+ mec='k', mfc='w')
+ plt.ylim(epsmin * 0.7, epsmin * 2.)
+ plt.locator_params(nbins=4, axis='x')
plt.tight_layout()
if config.VERBOSITY >= config.INFO_LOW:
- print("total time needed for fit: %.2fsec" %(time.time()-t0))
- print("fitted parameters: epsilon: %10.4e (%d,%s) " %(epsmin,fitmin.info,repr(fitmin.stopreason)))
- print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset)")
- print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f" %(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset))
+ print("total time needed for fit: %.2fsec" % (time.time() - t0))
+ print("fitted parameters: epsilon: %10.4e (%d,%s) "
+ % (epsmin, fitmin.info, repr(fitmin.stopreason)))
+ print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,"
+ "outerangle_offset)")
+ print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f"
+ % (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, detrot,
+ outerangle_offset))
if config.VERBOSITY > 0:
print("please check the resulting data (consider setting plot=True)")
- print("detector rotation axis / primary beam direction (given by user): %s / %s"%(repr(detaxis),r_i))
- print("detector pixel directions / distance: %s %s / %g" %(detdir1,detdir2,1.))
- print("\tdetector initialization with: init_area('%s','%s',cch1=%.2f,cch2=%.2f,Nch1=%d,Nch2=%d, pwidth1=%.4e,pwidth2=%.4e,distance=1.,detrot=%.3f,tiltazimuth=%.1f,tilt=%.3f)" %(detdir1,detdir2,cch1,cch2,N1,N2,pwidth1,pwidth2,detrot,tiltazimuth,tilt))
- print("AND ALWAYS USE an (additional) OFFSET of %.4fdeg in the OUTER DETECTOR ANGLE!" %(outerangle_offset))
-
- return (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset),eps
-
-
-def _determine_detdir(ang1,ang2,n1,n2,detaxis,r_i):
+ print("detector rotation axis / primary beam direction "
+ "(given by user): %s / %s" % (repr(detaxis), r_i))
+ print("detector pixel directions / distance: %s %s / %g"
+ % (detdir1, detdir2, 1.))
+ print("\tdetector initialization with: init_area('%s', '%s', "
+ "cch1=%.2f, cch2=%.2f, Nch1=%d, Nch2=%d, pwidth1=%.4e, "
+ "pwidth2=%.4e, distance=1., detrot=%.3f, tiltazimuth=%.1f, "
+ "tilt=%.3f)" % (detdir1, detdir2, cch1, cch2, N1, N2, pwidth1,
+ pwidth2, detrot, tiltazimuth, tilt))
+ print("AND ALWAYS USE an (additional) OFFSET of %.4fdeg in the "
+ "OUTER DETECTOR ANGLE!" % (outerangle_offset))
+
+ return (cch1, cch2, pwidth1, pwidth2, tiltazimuth,
+ tilt, detrot, outerangle_offset), eps
+
+
+def _determine_detdir(ang1, ang2, n1, n2, detaxis, r_i):
"""
- determines detector pixel direction from correlation analysis of linear fits to the observed
- pixel numbers of the primary beam.
+ determines detector pixel direction from correlation analysis of linear
+ fits to the observed pixel numbers of the primary beam.
"""
- debug=False
+ debug = False
# center channel and detector pixel direction and pixel size
- (s1,i1,r1,dummy,dummy)=scipy.stats.linregress(ang1,n1)
- (s2,i2,r2,dummy,dummy)=scipy.stats.linregress(ang1,n2)
- (s3,i3,r3,dummy,dummy)=scipy.stats.linregress(ang2,n1)
- (s4,i4,r4,dummy,dummy)=scipy.stats.linregress(ang2,n2)
+ (s1, i1, r1, dummy, dummy) = scipy.stats.linregress(ang1, n1)
+ (s2, i2, r2, dummy, dummy) = scipy.stats.linregress(ang1, n2)
+ (s3, i3, r3, dummy, dummy) = scipy.stats.linregress(ang2, n1)
+ (s4, i4, r4, dummy, dummy) = scipy.stats.linregress(ang2, n2)
if debug:
- print("%.2f %.2f %.2f %.2f"%(s1,s2,s3,s4))
- print("%.2f %.2f %.2f %.2f"%(r1,r2,r3,r4))
+ print("%.2f %.2f %.2f %.2f" % (s1, s2, s3, s4))
+ print("%.2f %.2f %.2f %.2f" % (r1, r2, r3, r4))
if plot:
plt.figure()
plt.subplot(211)
- plt.plot(ang1,n1,'bx',label='channel 1')
- plt.plot(ang1,n2,'rx',label='channel 2')
+ plt.plot(ang1, n1, 'bx', label='channel 1')
+ plt.plot(ang1, n2, 'rx', label='channel 2')
plt.legend()
plt.xlabel('angle 1')
plt.subplot(212)
- plt.plot(ang2,n1,'bx',label='channel 1')
- plt.plot(ang2,n2,'rx',label='channel 2')
+ plt.plot(ang2, n1, 'bx', label='channel 1')
+ plt.plot(ang2, n2, 'rx', label='channel 2')
plt.legend()
plt.xlabel('angle 2')
@@ -577,11 +696,13 @@ def _determine_detdir(ang1,ang2,n1,n2,detaxis,r_i):
s = ord('x') + ord('y') + ord('z')
c1 = ord(detaxis[0][0]) + ord(r_i[0])
c2 = ord(detaxis[1][0]) + ord(r_i[0])
- sign1 = numpy.sign(numpy.sum(numpy.cross(math.getVector(detaxis[0]),math.getVector(r_i))))
- sign2 = numpy.sign(numpy.sum(numpy.cross(math.getVector(detaxis[1]),math.getVector(r_i))))
- if r1**2>r2**2:
- detdir1 = chr(s-c1)
- detdir2 = chr(s-c2)
+ sign1 = numpy.sign(numpy.sum(numpy.cross(math.getVector(detaxis[0]),
+ math.getVector(r_i))))
+ sign2 = numpy.sign(numpy.sum(numpy.cross(math.getVector(detaxis[1]),
+ math.getVector(r_i))))
+ if r1 ** 2 > r2 ** 2:
+ detdir1 = chr(s - c1)
+ detdir2 = chr(s - c2)
if numpy.sign(s1) > 0:
if sign1 > 0:
detdir1 += '-'
@@ -604,8 +725,8 @@ def _determine_detdir(ang1,ang2,n1,n2,detaxis,r_i):
else:
detdir2 += '-'
else:
- detdir1 = chr(s-c2)
- detdir2 = chr(s-c1)
+ detdir1 = chr(s - c2)
+ detdir2 = chr(s - c1)
if numpy.sign(s3) > 0:
if sign2 > 0:
detdir1 += '-'
@@ -628,9 +749,13 @@ def _determine_detdir(ang1,ang2,n1,n2,detaxis,r_i):
else:
detdir2 += '-'
- return detdir1,detdir2
+ return detdir1, detdir2
+
-def _area_detector_calib_fit(ang1,ang2,n1,n2, detaxis, r_i, detdir1, detdir2, start = (0,0,0,0), fix = (False,False,False,False),full_output=False,wl=1.,debug=False):
+def _area_detector_calib_fit(ang1, ang2, n1, n2, detaxis, r_i, detdir1,
+ detdir2, start=(0, 0, 0, 0),
+ fix = (False, False, False, False),
+ full_output=False, wl=1., debug=False):
"""
INTERNAL FUNCTION
function to calibrate the detector parameters of an area detector
@@ -644,9 +769,9 @@ def _area_detector_calib_fit(ang1,ang2,n1,n2, detaxis, r_i, detdir1, detdir2, st
n1,n2 ...... pixel number at which the primary beam was observed
detaxis .... detector arm rotation axis
default: ['z+','y-']
- detdir1,2 .. detector pixel directions of first and second pixel coordinates; e.g. 'y+'
- r_i ........ primary beam direction [xyz][+-]
- default 'x+'
+ detdir1,2 .. detector pixel directions of first and second pixel
+ coordinates; e.g. 'y+'
+ r_i ........ primary beam direction [xyz][+-]; default 'x+'
keyword_arguments:
start ... sequence of start values of the fit for parameters,
@@ -655,10 +780,13 @@ def _area_detector_calib_fit(ang1,ang2,n1,n2, detaxis, r_i, detdir1, detdir2, st
tiltazimuth,tilt,detector_rotation,outerangle_offset.
By default: (0,0,0,0)
fix ..... fix parameters of start (default: (False,False,False,False))
- full_output flag to tell if to return fit object with final parameters and detector directions
+ full_output flag to tell if to return fit object with final
+ parameters and detector directions
wl ...... wavelength of the experiment in Angstrom (default: 1)
- value does not matter here and does only affect the scaling of the error
- debug ... flag to tell if you want to see debug output of the script (switch this to true only if you can handle it :))
+ value does not matter here and does only affect the scaling
+ of the error
+ debug ... flag to tell if you want to see debug output of the script
+ (switch this to true only if you can handle it :))
returns
-------
@@ -668,67 +796,80 @@ def _area_detector_calib_fit(ang1,ang2,n1,n2, detaxis, r_i, detdir1, detdir2, st
eps,param,fit
"""
- def areapixel(params,detectorDir1,detectorDir2,r_i,detectorAxis,*args,**kwargs):
+ def areapixel(params, detectorDir1, detectorDir2, r_i, detectorAxis,
+ *args, **kwargs):
"""
- angular to momentum space conversion for pixels of an area detector
- the center pixel is in direction of self.r_i when detector angles are zero
+ angular to momentum space conversion for pixels of an area detector the
+ center pixel is in direction of self.r_i when detector angles are zero
the detector geometry must be given to the routine
Parameters
----------
*args: detector angles and channel numbers
- dAngles as numpy array, lists or Scalars
- in total len(detectorAxis) must be given starting with
- the outer most circle all arguments must have the same shape or length
- channel numbers n1 and n2 where the primary beam hits the detector
- same length as the detector values
+ dAngles as numpy array, lists or Scalars in total
+ len(detectorAxis) must be given starting with the outer
+ most circle all arguments must have the same shape or
+ length
+ channel numbers n1 and n2 where the primary beam hits the
+ detector same length as the detector values
params: parameters of the detector calibration model
(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot)
cch1,2: center pixel, in direction of self.r_i at zero
detectorAngles
pwidth1,2: width of one pixel (same unit as distance)
- tiltazimuth: direction of the tilt vector in the detector plane (in degree)
- tilt: tilt of the detector plane around an axis normal to the direction
- given by the tiltazimuth
- detrot: detector rotation around the primary beam direction as given by r_i
-
- detectorDir1: direction of the detector (along the pixel direction 1);
- e.g. 'z+' means higher pixel numbers at larger z positions
- detectorDir2: direction of the detector (along the pixel direction 2); e.g. 'x+'
+ tiltazimuth: direction of the tilt vector in the detector plane
+ (in degree)
+ tilt: tilt of the detector plane around an axis normal to the
+ direction given by the tiltazimuth
+ detrot: detector rotation around the primary beam direction as
+ given by r_i
+
+ detectorDir1: direction of the detector (along the pixel
+ direction 1); e.g. 'z+' means higher pixel numbers at
+ larger z positions
+ detectorDir2: direction of the detector (along the pixel
+ direction 2); e.g. 'x+'
r_i: primary beam direction e.g. 'x+'
detectorAxis: list or tuple of detector circles
- e.g. ['z+','y-'] would mean a detector arm with a two rotations
+ e.g. ['z+','y-'] would mean a detector arm with a two
+ rotations
**kwargs: possible keyword arguments
- delta: giving delta angles to correct the given ones for misalignment
- delta must be an numpy array or list of len(*dAngles)
- used angles are than *args - delta
- wl: x-ray wavelength in angstroem (default: 1 (since it does not matter here))
- distance: distance of center pixel from center of rotation (default: 1. (since it does not matter here))
- deg: flag to tell if angles are passed as degree (default: True)
+ delta: giving delta angles to correct the given ones for
+ misalignment delta must be an numpy array or list of
+ len(*dAngles) used angles are than *args - delta
+ wl: x-ray wavelength in angstroem (default: 1 (since it
+ does not matter here))
+ distance: distance of center pixel from center of rotation
+ (default: 1. (since it does not matter here))
+ deg: flag to tell if angles are passed as degree
+ (default: True)
Returns
-------
- reciprocal space position of detector pixels n1,n2 in a numpy.ndarray of shape
- ( len(args) , 3 )
+ reciprocal space position of detector pixels n1,n2 in a numpy.ndarray
+ of shape ( len(args) , 3 )
"""
# check detector circle argument
- if isinstance(detectorAxis,(str,list,tuple)):
- if isinstance(detectorAxis,str):
+ if isinstance(detectorAxis, (str, list, tuple)):
+ if isinstance(detectorAxis, str):
dAxis = list([detectorAxis])
else:
dAxis = list(detectorAxis)
for circ in dAxis:
- if not isinstance(circ,str) or len(circ)!=2:
- raise InputError("QConversionPixel: incorrect detector circle type or syntax (%s)" %repr(circ))
+ if not isinstance(circ, str) or len(circ) != 2:
+ raise InputError("QConversionPixel: incorrect detector "
+ "circle type or syntax (%s)" % repr(circ))
if not circleSyntax.search(circ):
- raise InputError("QConversionPixel: incorrect detector circle syntax (%s)" %circ)
+ raise InputError("QConversionPixel: incorrect detector "
+ "circle syntax (%s)" % circ)
else:
- raise TypeError("Qconversion error: invalid type for detectorAxis, must be str, list or tuple")
+ raise TypeError("Qconversion error: invalid type for detectorAxis,"
+ " must be str, list or tuple")
# add detector rotation around primary beam
dAxis += [r_i]
_detectorAxis_str = ''
@@ -736,18 +877,22 @@ def _area_detector_calib_fit(ang1,ang2,n1,n2, detaxis, r_i, detdir1, detdir2, st
_detectorAxis_str += circ
Nd = len(dAxis)
- Nargs = Nd + 2 -1
+ Nargs = Nd + 2 - 1
# check detectorDir
- if not isinstance(detectorDir1,str) or len(detectorDir1)!=2:
- raise InputError("QConversionPixel: incorrect detector direction1 type or syntax (%s)" %repr(detectorDir1))
+ if not isinstance(detectorDir1, str) or len(detectorDir1) != 2:
+ raise InputError("QConversionPixel: incorrect detector direction1 "
+ "type or syntax (%s)" % repr(detectorDir1))
if not circleSyntax.search(detectorDir1):
- raise InputError("QConversionPixel: incorrect detector direction1 syntax (%s)" %detectorDir1)
+ raise InputError("QConversionPixel: incorrect detector direction1 "
+ "syntax (%s)" % detectorDir1)
_area_detdir1 = detectorDir1
- if not isinstance(detectorDir2,str) or len(detectorDir2)!=2:
- raise InputError("QConversionPixel: incorrect detector direction2 type or syntax (%s)" %repr(detectorDir2))
+ if not isinstance(detectorDir2, str) or len(detectorDir2) != 2:
+ raise InputError("QConversionPixel: incorrect detector direction2 "
+ "type or syntax (%s)" % repr(detectorDir2))
if not circleSyntax.search(detectorDir2):
- raise InputError("QConversionPixel: incorrect detector direction2 syntax (%s)" %detectorDir2)
+ raise InputError("QConversionPixel: incorrect detector direction2 "
+ "syntax (%s)" % detectorDir2)
_area_detdir2 = detectorDir2
# parse parameter arguments
@@ -777,75 +922,85 @@ def _area_detector_calib_fit(ang1,ang2,n1,n2, detaxis, r_i, detdir1, detdir2, st
deg = True
if 'delta' in kwargs:
- delta = numpy.array(kwargs['delta'],dtype=numpy.double)
- if delta.size != Nd-1:
- raise InputError("QConversionPixel: keyword argument delta does not have an appropriate shape")
+ delta = numpy.array(kwargs['delta'], dtype=numpy.double)
+ if delta.size != Nd - 1:
+ raise InputError("QConversionPixel: keyword argument delta "
+ "does not have an appropriate shape")
else:
delta = numpy.zeros(Nd)
# prepare angular arrays from *args
# need one sample angle and one detector angle array
if len(args) != Nargs:
- raise InputError("QConversionPixel: wrong amount (%d) of arguments given, \
- number of arguments should be %d" %(len(args),Nargs))
+ raise InputError("QConversionPixel: wrong amount (%d) of arguments"
+ " given, number of arguments should be %d"
+ % (len(args), Nargs))
- try: Npoints = len(args[0])
- except (TypeError,IndexError): Npoints = 1
+ try:
+ Npoints = len(args[0])
+ except (TypeError, IndexError):
+ Npoints = 1
- dAngles = numpy.array((),dtype=numpy.double)
- for i in range(Nd-1):
+ dAngles = numpy.array((), dtype=numpy.double)
+ for i in range(Nd - 1):
arg = args[i]
- if not isinstance(arg,(numpy.ScalarType,list,numpy.ndarray)):
- raise TypeError("QConversionPixel: invalid type for one of the detector coordinates, must be scalar, list or array")
- elif isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
+ if not isinstance(arg, (numbers.Number, tuple,
+ list, numpy.ndarray)):
+ raise TypeError("QConversionPixel: invalid type for one of "
+ "the detector coordinates, must be scalar, "
+ "list or array")
+ elif isinstance(arg, numbers.Number):
+ arg = numpy.array([arg], dtype=numpy.double)
+ elif isinstance(arg, list):
+ arg = numpy.array(arg, dtype=numpy.double)
arg = arg - delta[i]
- dAngles = numpy.concatenate((dAngles,arg))
+ dAngles = numpy.concatenate((dAngles, arg))
# add detector rotation around primary beam
- dAngles = numpy.concatenate((dAngles,numpy.ones(arg.shape,dtype=numpy.double)*_area_rot))
+ dAngles = numpy.concatenate((dAngles,
+ numpy.ones(arg.shape, dtype=numpy.double)
+ * _area_rot))
# read channel numbers
- n1 = numpy.array((),dtype=numpy.double)
- n2 = numpy.array((),dtype=numpy.double)
-
- arg = args[Nd-1]
- if not isinstance(arg,(numpy.ScalarType,list,numpy.ndarray)):
- raise TypeError("QConversionPixel: invalid type for one of the detector coordinates, must be scalar, list or array")
- elif isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
+ n1 = numpy.array((), dtype=numpy.double)
+ n2 = numpy.array((), dtype=numpy.double)
+
+ arg = args[Nd - 1]
+ if not isinstance(arg, (numbers.Number, tuple, list, numpy.ndarray)):
+ raise TypeError("QConversionPixel: invalid type for one of the "
+ "detector coordinates, must be scalar, list or "
+ "array")
+ elif isinstance(arg, numbers.Number):
+ arg = numpy.array([arg], dtype=numpy.double)
+ elif isinstance(arg, list):
+ arg = numpy.array(arg, dtype=numpy.double)
n1 = arg
arg = args[Nd]
- if not isinstance(arg,(numpy.ScalarType,list,numpy.ndarray)):
- raise TypeError("QConversionPixel: invalid type for one of the detector coordinates, must be scalar, list or array")
- elif isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
+ if not isinstance(arg, (numbers.Number, tuple, list, numpy.ndarray)):
+ raise TypeError("QConversionPixel: invalid type for one of the "
+ "detector coordinates, must be scalar, list or "
+ "array")
+ elif isinstance(arg, numbers.Number):
+ arg = numpy.array([arg], dtype=numpy.double)
+ elif isinstance(arg, list):
+ arg = numpy.array(arg, dtype=numpy.double)
n2 = arg
-
- dAngles.shape = (Nd,Npoints)
+
+ dAngles.shape = (Nd, Npoints)
dAngles = dAngles.transpose()
if deg:
dAngles = numpy.radians(dAngles)
- # check that arrays have correct type and memory alignment for passing to C routine
- dAngles = numpy.require(dAngles,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
- n1 = numpy.require(n1,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
- n2 = numpy.require(n2,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+ qpos = cxrayutilities.ang2q_conversion_area_pixel(
+ dAngles, n1, n2, _area_ri, _detectorAxis_str,
+ _area_cch1, _area_cch2, _area_pwidth1 / _area_distance,
+ _area_pwidth2 / _area_distance, _area_detdir1, _area_detdir2,
+ _area_tiltazimuth, _area_tilt, wl, config.NTHREADS)
- qpos = cxrayutilities.ang2q_conversion_area_pixel( dAngles, n1, n2 , _area_ri, _detectorAxis_str,
- _area_cch1, _area_cch2, _area_pwidth1/_area_distance, _area_pwidth2/_area_distance,
- _area_detdir1, _area_detdir2, _area_tiltazimuth, _area_tilt, wl, config.NTHREADS)
+ return qpos[:, 0], qpos[:, 1], qpos[:, 2]
- return qpos[:,0],qpos[:,1],qpos[:,2]
-
- def afunc(param,x,detectorDir1,detectorDir2,r_i,detectorAxis,wl):
+ def afunc(param, x, detectorDir1, detectorDir2, r_i, detectorAxis, wl):
"""
function for fitting the detector parameters
basically this is a wrapper for the areapixel function
@@ -853,100 +1008,117 @@ def _area_detector_calib_fit(ang1,ang2,n1,n2, detaxis, r_i, detdir1, detdir2, st
parameters
----------
param fit parameters
- (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset)
- x independent variables (contains angle1, angle2, n1, n2)
- shape is (4,Npoints)
-
- detectorDir1: direction of the detector (along the pixel direction 1);
- e.g. 'z+' means higher pixel numbers at larger z positions
- detectorDir2: direction of the detector (along the pixel direction 2); e.g. 'x+'
-
+ (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt,
+ detrot, outerangle_offset)
+ x independent variables
+ (angle1, angle2, n1, n2) with shape (4, Npoints)
+ detectorDir1: direction of the detector (along the pixel
+ direction 1); e.g. 'z+' means higher pixel numbers at
+ larger z positions
+ detectorDir2: direction of the detector (along the pixel
+ direction 2); e.g. 'x+'
r_i: primary beam direction e.g. 'x+'
detectorAxis: list or tuple of detector circles
- e.g. ['z+','y-'] would mean a detector arm with a two rotations
+ e.g. ['z+', 'y-'] would mean a detector arm with a two
+ rotations
wl: wavelength of the experiment in Angstroem
Returns
-------
- reciprocal space position of detector pixels n1,n2 in a numpy.ndarray of shape
- ( 3, x.shape[1] )
+ reciprocal space position of detector pixels n1,n2 in a numpy.ndarray
+ of shape (3, x.shape[1])
"""
- angle1 = x[0,:]
- angle2 = x[1,:]
- n1 = x[2,:]
- n2 = x[3,:]
+ angle1 = x[0, :]
+ angle2 = x[1, :]
+ n1 = x[2, :]
+ n2 = x[3, :]
# use only positive tilt
param[5] = numpy.abs(param[5])
-
- (qx,qy,qz) = areapixel(param[:-1],detectorDir1,detectorDir2,r_i,detectorAxis,angle1,angle2,n1,n2,delta=[param[-1],0.],distance=1.,wl=wl)
- return qx**2+qy**2+qz**2
+ (qx, qy, qz) = areapixel(
+ param[:-1], detectorDir1, detectorDir2, r_i, detectorAxis,
+ angle1, angle2, n1, n2, delta=[param[-1], 0.], distance=1., wl=wl)
+
+ return qx ** 2 + qy ** 2 + qz ** 2
Npoints = len(ang1)
# guess initial parameters
# center channel and detector pixel direction and pixel size
- (s1,i1,r1,dummy,dummy)=scipy.stats.linregress(ang1-start[3],n1)
- (s2,i2,r2,dummy,dummy)=scipy.stats.linregress(ang1-start[3],n2)
- (s3,i3,r3,dummy,dummy)=scipy.stats.linregress(ang2,n1)
- (s4,i4,r4,dummy,dummy)=scipy.stats.linregress(ang2,n2)
+ (s1, i1, r1, dummy, dummy) = scipy.stats.linregress(ang1 - start[3], n1)
+ (s2, i2, r2, dummy, dummy) = scipy.stats.linregress(ang1 - start[3], n2)
+ (s3, i3, r3, dummy, dummy) = scipy.stats.linregress(ang2, n1)
+ (s4, i4, r4, dummy, dummy) = scipy.stats.linregress(ang2, n2)
- if r1**2>r2**2:
+ if r1 ** 2 > r2 ** 2:
cch1 = i1
cch2 = i4
- pwidth1 = 2/numpy.abs(float(s1))*numpy.tan(numpy.radians(0.5))
- pwidth2 = 2/numpy.abs(float(s4))*numpy.tan(numpy.radians(0.5))
+ pwidth1 = 2 / numpy.abs(float(s1)) * numpy.tan(numpy.radians(0.5))
+ pwidth2 = 2 / numpy.abs(float(s4)) * numpy.tan(numpy.radians(0.5))
else:
cch1 = i3
cch2 = i2
- pwidth1 = 2/numpy.abs(float(s3))*numpy.tan(numpy.radians(0.5))
- pwidth2 = 2/numpy.abs(float(s2))*numpy.tan(numpy.radians(0.5))
+ pwidth1 = 2 / numpy.abs(float(s3)) * numpy.tan(numpy.radians(0.5))
+ pwidth2 = 2 / numpy.abs(float(s2)) * numpy.tan(numpy.radians(0.5))
tilt = numpy.abs(start[1])
tiltazimuth = start[0]
detrot = start[2]
outerangle_offset = start[3]
# parameters for the fitting
- param = (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset)
+ param = (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt,
+ detrot, outerangle_offset)
if debug:
print("initial parameters: ")
- print("primary beam / detector pixel directions / distance: %s / %s %s / %e" %(r_i,detdir1,detdir2,1.))
- print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset)")
- print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f" %param)
-
+ print("primary beam / detector pixel directions / distance: "
+ "%s / %s %s / %e" % (r_i, detdir1, detdir2, 1.))
+ print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,"
+ "outerangle_offset)")
+ print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f" % param)
# set data
- x = numpy.empty((4,Npoints),dtype=numpy.double)
- x[0,:] = ang1
- x[1,:] = ang2
- x[2,:] = n1
- x[3,:] = n2
- data = odr.Data(x,y=1)
+ x = numpy.empty((4, Npoints), dtype=numpy.double)
+ x[0, :] = ang1
+ x[1, :] = ang2
+ x[2, :] = n1
+ x[3, :] = n2
+ data = odr.Data(x, y=1)
# define model for fitting
- model = odr.Model(afunc, extra_args=(detdir1,detdir2,r_i,detaxis,wl), implicit=True)
+ model = odr.Model(afunc, extra_args=(detdir1, detdir2, r_i, detaxis, wl),
+ implicit=True)
# check if parameters need to be fixed
ifixb = ()
for i in range(len(fix)):
ifixb += (int(not fix[i]),)
- my_odr = odr.ODR(data,model,beta0=param,ifixb=(1,1,1,1)+ifixb , ifixx =(0,0,0,0) ,stpb=(0.4,0.4,pwidth1/50.,pwidth2/50.,2,0.125,0.01,0.01), sclb=(1/numpy.abs(cch1),1/numpy.abs(cch2),1/pwidth1,1/pwidth2,1/90.,1/0.2,1/0.2,1/0.2) ,maxit=1000,ndigit=12, sstol=1e-11, partol=1e-11)
+ my_odr = odr.ODR(data, model, beta0=param, ifixb=(1, 1, 1, 1) + ifixb,
+ ifixx =(0, 0, 0, 0), stpb=(0.4, 0.4, pwidth1 / 50.,
+ pwidth2 / 50., 2, 0.125, 0.01, 0.01),
+ sclb=(1 / numpy.abs(cch1), 1 / numpy.abs(cch2),
+ 1 / pwidth1, 1 / pwidth2, 1 / 90., 1 / 0.2, 1 / 0.2,
+ 1 / 0.2), maxit=1000, ndigit=12, sstol=1e-11,
+ partol=1e-11)
if debug:
my_odr.set_iprint(final=1)
my_odr.set_iprint(iter=2)
fit = my_odr.run()
- (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset) = fit.beta
+ (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, detrot,
+ outerangle_offset) = fit.beta
# fix things in parameters
- tiltazimuth = tiltazimuth%360.
+ tiltazimuth = tiltazimuth % 360.
tilt = numpy.abs(tilt)
- final_q = afunc([cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset],x,detdir1,detdir2,r_i,detaxis,wl)
+ final_q = afunc([cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt,
+ detrot, outerangle_offset],
+ x, detdir1, detdir2, r_i,
+ detaxis, wl)
final_error = numpy.mean(final_q)
- if False: # inactive code path
+ if False: # inactive code path
if fig:
plt.figure(fig.number)
else:
@@ -954,45 +1126,66 @@ def _area_detector_calib_fit(ang1,ang2,n1,n2, detaxis, r_i, detdir1, detdir2, st
plt.grid(True)
plt.xlabel("Image number")
plt.ylabel(r"|$\Delta$Q|")
- errp1, = plt.semilogy(afunc(my_odr.beta0,x,detdir1,detdir2,r_i,detaxis,wl),'x-',label='initial param')
- errp2, = plt.semilogy(afunc(fit.beta,x,detdir1,detdir2,r_i,detaxis,wl),'x-',label='param: %.1f %.1f %5.2g %5.2g %.1f %.2f %.3f %.3f'%(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset))
+ errp1, = plt.semilogy(afunc(my_odr.beta0, x, detdir1, detdir2, r_i,
+ detaxis, wl),
+ 'x-', label='initial param')
+ errp2, = plt.semilogy(afunc(fit.beta, x, detdir1, detdir2, r_i,
+ detaxis, wl),
+ 'x-', label='param: %.1f %.1f %5.2g %5.2g %.1f '
+ '%.2f %.3f %.3f'
+ % (cch1, cch2, pwidth1, pwidth2, tiltazimuth,
+ tilt, detrot, outerangle_offset))
if debug:
- print("fitted parameters: (%d,%s) " %(fit.info,repr(fit.stopreason)))
- print("primary beam / detector pixel directions / distance: %s / %s %s / %g" %(r_i,detdir1,detdir2,1.))
- print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset)")
- print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f" %(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset))
+ print("fitted parameters: (%d,%s) " % (fit.info, repr(fit.stopreason)))
+ print("primary beam / detector pixel directions / distance: "
+ "%s / %s %s / %g" % (r_i, detdir1, detdir2, 1.))
+ print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,"
+ "outerangle_offset)")
+ print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f"
+ % (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, detrot,
+ outerangle_offset))
if full_output:
- return final_error,(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset),fit
+ return final_error, (cch1, cch2, pwidth1, pwidth2,
+ tiltazimuth, tilt, detrot, outerangle_offset), fit
else:
return final_error
-#################################################
-######################################################
-## detector parameter calculation from scan with
-## area detector (determine maximum by center of mass)
-######################################################
-def area_detector_calib_hkl(sampleang,angle1,angle2,ccdimages,hkls,experiment,material,detaxis,r_i,plot=True,cut_off = 0.1,start = (0,0,0,0,0,0,'config'), fix = (False,False,False,False,False,False,False), fig=None, plotlog=False, debug=False):
+# #####################################################
+# detector parameter calculation from scan with
+# area detector (determine maximum by center of mass)
+# #####################################################
+def area_detector_calib_hkl(sampleang, angle1, angle2, ccdimages, hkls,
+ experiment, material, detaxis, r_i, plot=True,
+ cut_off=0.1, start=(0, 0, 0, 0, 0, 0, 'config'),
+ fix=(False, False, False, False, False, False,
+ False),
+ fig=None, plotlog=False, debug=False):
"""
function to calibrate the detector parameters of an area detector
it determines the detector tilt possible rotations and offsets in the
detector arm angles
- in this variant not only scans through the primary beam but also scans at a set of symmetric reflections
- can be used for the detector parameter determination. for this not only the detector parameters but in addition the
- sample orientation and wavelength need to be fit.
+ in this variant not only scans through the primary beam but also scans at a
+ set of symmetric reflections can be used for the detector parameter
+ determination. for this not only the detector parameters but in addition
+ the sample orientation and wavelength need to be fit. Both images from the
+ primary beam hkl = (0,0,0) and from a symmetric reflection hkl = (h,k,l)
+ need to be given for a successful run.
parameters
----------
- sampleang .. sample rocking angle (needed to align the reflections (same rotation direction as inner detector rotation))
- other sample angle are not allowed to be changed during the scans
+ sampleang .. sample rocking angle (needed to align the reflections (same
+ rotation direction as inner detector rotation)) other sample
+ angle are not allowed to be changed during the scans
angle1 ..... outer detector arm angle
angle2 ..... inner detector arm angle
ccdimages .. images of the ccd taken at the angles given above
hkls ....... array/list of hkl values for every image
- experiment . Experiment class object needed to get the UB matrix for the hkl peak treatment
+ experiment . Experiment class object needed to get the UB matrix for the
+ hkl peak treatment
material ... material used as reference crystal
detaxis .... detector arm rotation axis
default: ['z+','y-']
@@ -1000,41 +1193,48 @@ def area_detector_calib_hkl(sampleang,angle1,angle2,ccdimages,hkls,experiment,ma
default 'x+'
keyword_arguments:
- plot .... flag to determine if results and intermediate results should be plotted
- default: True
- cut_off . cut off intensity to decide if image is used for the determination or not
- default: 0.7 = 70%
+ plot .... flag to determine if results and intermediate results should
+ be plotted. default: True
+ cut_off . cut off intensity to decide if image is used for the
+ determination or not. default: 0.7 = 70%
start ... sequence of start values of the fit for parameters,
- which can not be estimated automatically
- these are:
- tiltazimuth,tilt,detector_rotation,outerangle_offset, stilt,stazimuth, wavelength. By default (0,0,0,0,0,0,'config') is used.
- fix ..... fix parameters of start (default: (False,False,False,False,False,False,False))
- fig ..... matplotlib figure used for plotting the error
+ which can not be estimated automatically. these are:
+ tiltazimuth, tilt, detector_rotation, outerangle_offset,
+ sampletilt, sampletiltazimuth, wavelength.
+ By default (0, 0, 0, 0, 0, 0, 'config') is used.
+ fix ..... fix parameters of start (default: (False, False, False,
+ False, False, False, False))
+ fig ..... matplotlib figure used for plotting the error.
default: None (creates own figure)
- plotlog . flag to specify if the created error plot should be on log-scale
- debug ... flag to tell if you want to see debug output of the script (switch this to true only if you can handle it :))
+ plotlog . flag to specify if the created error plot should be on
+ log-scale
+ debug ... flag to tell if you want to see debug output of the script
+ (switch this to true only if you can handle it :))
"""
if plot:
- try: plt.__name__
+ try:
+ plt.__name__
except NameError:
- print("XU.analyis.area_detector_calib_hkl: Warning: plot functionality not available")
+ print("XU.analyis.area_detector_calib_hkl: Warning: plot "
+ "functionality not available")
plot = False
- if start[-1]=='config':
+ if start[-1] == 'config':
start[-1] = config.WAVELENGTH
- elif isinstance(start[-1],str):
+ elif isinstance(start[-1], str):
start[-1] = utilities.wavelength(start[-1])
t0 = time.time()
Npoints = len(angle1)
if debug:
- print("number of given images: %d"%Npoints)
+ print("number of given images: %d" % Npoints)
# determine center of mass position from detector images
- # also use only images with an intensity larger than 70% of the average intensity
+ # also use only images with an intensity larger than 70% of the average
+ # intensity.
# the image selection is only performed for images in the primary beam
- n1 = numpy.zeros(0,dtype=numpy.double)
+ n1 = numpy.zeros(0, dtype=numpy.double)
n2 = n1
ang1 = n1
ang2 = n1
@@ -1044,74 +1244,82 @@ def area_detector_calib_hkl(sampleang,angle1,angle2,ccdimages,hkls,experiment,ma
avg = 0
imgpbcnt = 0
for i in range(Npoints):
- if (numpy.all(hkls[i] == (0,0,0))):
+ if (numpy.all(hkls[i] == (0, 0, 0))):
avg += numpy.sum(ccdimages[i])
- imgpbcnt+=1
-
+ imgpbcnt += 1
+
if imgpbcnt > 0:
avg /= float(imgpbcnt)
else:
- avg = 0
- (N1,N2) = ccdimages[0].shape
+ raise ValueError("XU.analyis.area_detector_calib_hkl: no required "
+ "images in the primary beam given!")
+ (N1, N2) = ccdimages[0].shape
if debug:
- print("average intensity per image: %.1f" %avg)
+ print("average intensity per image in the primary beam: %.1f" % avg)
for i in range(Npoints):
img = ccdimages[i]
- if ((numpy.sum(img) > cut_off*avg) or (numpy.all(hkls[i] != (0,0,0)))):
- [cen1,cen2] = center_of_mass(img)
+ if ((numpy.sum(img) > cut_off * avg)
+ or (numpy.all(hkls[i] != (0, 0, 0)))):
+ [cen1, cen2] = center_of_mass(img)
if debug:
plt.figure("_ccd")
- plt.imshow(utilities.maplog(img),origin='low')
- plt.plot(cen2,cen1,"wo",mfc='none')
- plt.axis([cen2-25,cen2+25,cen1-25,cen1+25])
- plt.savefig("xu_calib_hkl_ccd_img%d.png"%i)
+ plt.imshow(utilities.maplog(img), origin='low')
+ plt.plot(cen2, cen1, "wo", mfc='none')
+ plt.axis([cen2 - 25, cen2 + 25, cen1 - 25, cen1 + 25])
+ plt.savefig("xu_calib_hkl_ccd_img%d.png" % i)
plt.close("_ccd")
- n1 = numpy.append(n1,cen1)
- n2 = numpy.append(n2,cen2)
- ang1 = numpy.append(ang1,angle1[i])
- ang2 = numpy.append(ang2,angle2[i])
- sang = numpy.append(sang,sampleang[i])
+ n1 = numpy.append(n1, cen1)
+ n2 = numpy.append(n2, cen2)
+ ang1 = numpy.append(ang1, angle1[i])
+ ang2 = numpy.append(ang2, angle2[i])
+ sang = numpy.append(sang, sampleang[i])
usedhkls.append(hkls[i])
- #if debug:
- # print("%8.3f %8.3f \t%.2f %.2f"%(angle1[i],angle2[i],cen1,cen2))
+ # if debug:
+ # print("%8.3f %8.3f \t%.2f %.2f" % (angle1[i], angle2[i],
+ # cen1, cen2))
Nused = len(ang1)
usedhkls = numpy.array(usedhkls)
if debug:
- print("Nused / Npoints: %d / %d" %(Nused,Npoints))
+ print("Nused / Npoints: %d / %d" % (Nused, Npoints))
# guess initial parameters
- n10 = numpy.zeros(0,dtype=numpy.double)
+ n10 = numpy.zeros(0, dtype=numpy.double)
n20 = n10
ang10 = n10
ang20 = n10
for i in range(Nused):
- if numpy.all(usedhkls[i] == (0,0,0)):
- n10 = numpy.append(n10,n1[i])
- n20 = numpy.append(n20,n2[i])
- ang10 = numpy.append(ang10,ang1[i])
- ang20 = numpy.append(ang20,ang2[i])
+ if numpy.all(usedhkls[i] == (0, 0, 0)):
+ n10 = numpy.append(n10, n1[i])
+ n20 = numpy.append(n20, n2[i])
+ ang10 = numpy.append(ang10, ang1[i])
+ ang20 = numpy.append(ang20, ang2[i])
- detdir1,detdir2 = _determine_detdir(ang10-start[3],ang20,n10,n20,detaxis,r_i)
+ detdir1, detdir2 = _determine_detdir(ang10 - start[3], ang20, n10, n20,
+ detaxis, r_i)
epslist = []
paramlist = []
epsmin = numpy.inf
fitmin = None
- print("tiltaz tilt detrot offset sampletilt+azimuth wavelength: error (relative) (fittime)")
+ print("tiltaz tilt detrot offset sampletilt+azimuth wavelength: "
+ "error (relative) (fittime)")
print("------------------------------------------------------------")
- #find optimal detector rotation (however keep other parameters free)
+ # find optimal detector rotation (however keep other parameters free)
detrot = start[2]
if not fix[2]:
- for detrotstart in numpy.linspace(start[2]-1,start[2]+1,20):
+ for detrotstart in numpy.linspace(start[2] - 1, start[2] + 1, 20):
start = start[:2] + (detrotstart,) + start[3:]
- eps,param,fit = _area_detector_calib_fit2(sang,ang1,ang2,n1,n2,usedhkls,experiment,material,detaxis,r_i,detdir1, detdir2,start = start, fix = fix, full_output=True)
+ eps, param, fit = _area_detector_calib_fit2(
+ sang, ang1, ang2, n1, n2, usedhkls, experiment, material,
+ detaxis, r_i, detdir1, detdir2, start=start, fix=fix,
+ full_output=True)
epslist.append(eps)
paramlist.append(param)
- if epslist[-1]<epsmin:
+ if epslist[-1] < epsmin:
epsmin = epslist[-1]
parammin = param
fitmin = fit
@@ -1124,32 +1332,42 @@ def area_detector_calib_hkl(sampleang,angle1,angle2,ccdimages,hkls,experiment,ma
Ntilt = 1 if fix[1] else 6
Noffset = 1 if fix[3] else 100
if fix[3]:
- Ntilt = Ntilt*5 if not fix[1] else Ntilt
- Ntiltaz = Ntiltaz*5 if not fix[0] else Ntiltaz
+ Ntilt = Ntilt * 5 if not fix[1] else Ntilt
+ Ntiltaz = Ntiltaz * 5 if not fix[0] else Ntiltaz
startparam = start[:2] + (detrot,) + start[3:]
- for tiltazimuth in numpy.linspace(startparam[0] if fix[0] else 0,360,Ntiltaz,endpoint=False):
- for tilt in numpy.linspace(startparam[1] if fix[1] else 0,4,Ntilt):
- for offset in numpy.linspace(startparam[3] if fix[3] else -3+startparam[3],3+startparam[3],Noffset):
+ for tiltazimuth in numpy.linspace(startparam[0] if fix[0] else 0, 360,
+ Ntiltaz, endpoint=False):
+ for tilt in numpy.linspace(startparam[1] if fix[1] else 0, 4, Ntilt):
+ for offset in numpy.linspace(
+ startparam[3] if fix[3] else - 3 + startparam[3],
+ 3 + startparam[3], Noffset):
t1 = time.time()
- start = (tiltazimuth,tilt,detrot,offset) + start[4:]
- eps,param,fit = _area_detector_calib_fit2(sang,ang1,ang2,n1,n2,usedhkls,experiment,material,detaxis,r_i,detdir1, detdir2,start = start, fix = fix, full_output=True)
+ start = (tiltazimuth, tilt, detrot, offset) + start[4:]
+ eps, param, fit = _area_detector_calib_fit2(
+ sang, ang1, ang2, n1, n2, usedhkls, experiment, material,
+ detaxis, r_i, detdir1, detdir2, start=start, fix=fix,
+ full_output=True)
epslist.append(eps)
paramlist.append(param)
t2 = time.time()
- print("%6.1f %6.2f %8.3f %8.3f %8.3f %7.2f %8.4f: %10.4e (%4.2f) (%5.2fsec)" %(start+(epslist[-1],epslist[-1]/epsmin,t2-t1)))
+ print("%6.1f %6.2f %8.3f %8.3f %8.3f %7.2f %8.4f: "
+ "%10.4e (%4.2f) (%5.2fsec)"
+ % (start + (epslist[-1], epslist[-1] / epsmin, t2 - t1)))
- if epslist[-1]<epsmin:
+ if epslist[-1] < epsmin:
print("************************")
print("new global minimum found")
epsmin = epslist[-1]
parammin = param
fitmin = fit
- print("new best parameters: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f %.3f %.2f %.4f" %parammin)
+ print("new best parameters: %.2f %.2f %10.4e %10.4e %.1f "
+ "%.2f %.3f %.3f %.3f %.2f %.4f" % parammin)
print("************************\n")
- (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,stilt,stazimuth,wavelength) = parammin
+ (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, detrot,
+ outerangle_offset, stilt, stazimuth, wavelength) = parammin
if plot:
if fig:
@@ -1158,45 +1376,79 @@ def area_detector_calib_hkl(sampleang,angle1,angle2,ccdimages,hkls,experiment,ma
plt.figure("CCD Calib fit")
nparams = numpy.array(paramlist)
neps = numpy.array(epslist)
- labels = ('cch1 (1)','cch2 (1)',r'pwidth1 ($\mu$m at 1m)','pwidth2 ($\mu$m at 1m)','tiltazimuth (deg)','tilt (deg)','detrot (deg)','outerangle offset (deg)','sample tilt (deg)','st azimuth (deg)','wavelength (AA)')
+ labels = (
+ 'cch1 (1)',
+ 'cch2 (1)',
+ r'pwidth1 ($\mu$m at 1m)',
+ r'pwidth2 ($\mu$m at 1m)',
+ 'tiltazimuth (deg)',
+ 'tilt (deg)',
+ 'detrot (deg)',
+ 'outerangle offset (deg)',
+ 'sample tilt (deg)',
+ 'st azimuth (deg)',
+ 'wavelength (AA)')
xscale = (1., 1., 1.e6, 1.e6, 1., 1., 1., 1., 1., 1., 1.)
- #plt.suptitle("best fit: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f" %(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset))
+ # plt.suptitle("best fit: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f"
+ # %(cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt,
+ # detrot, outerangle_offset))
for p in range(11):
- plt.subplot(3,4,p+1)
+ plt.subplot(3, 4, p + 1)
if plotlog:
- plt.semilogy(nparams[:,p]*xscale[p],neps,'k.')
+ plt.semilogy(nparams[:, p] * xscale[p], neps, 'k.')
else:
- plt.scatter(nparams[:,p]*xscale[p],neps,c=nparams[:,-1],
- s=10,marker='o',cmap=plt.cm.gnuplot,edgecolor='none')
+ plt.scatter(nparams[:, p] * xscale[p], neps, c=nparams[:, -1],
+ s=10, marker='o', cmap=plt.cm.gnuplot,
+ edgecolor='none')
plt.xlabel(labels[p])
for p in range(11):
- plt.subplot(3,4,p+1)
+ plt.subplot(3, 4, p + 1)
if plotlog:
- plt.semilogy(parammin[p]*xscale[p],epsmin,'ko',ms=8,mew=2.5,mec='k',mfc='w')
+ plt.semilogy(parammin[p] * xscale[p], epsmin, 'ko',
+ ms=8, mew=2.5, mec='k', mfc='w')
else:
- plt.plot(parammin[p]*xscale[p],epsmin,'ko',ms=8,mew=2.5,mec='k',mfc='w')
- plt.ylim(epsmin*0.7,epsmin*2.)
- plt.locator_params(nbins=4,axis='x')
+ plt.plot(parammin[p] * xscale[p], epsmin, 'ko',
+ ms=8, mew=2.5, mec='k', mfc='w')
+ plt.ylim(epsmin * 0.7, epsmin * 2.)
+ plt.locator_params(nbins=4, axis='x')
plt.tight_layout()
if config.VERBOSITY >= config.INFO_LOW:
- print("total time needed for fit: %.2fsec" %(time.time()-t0))
- print("fitted parameters: epsilon: %10.4e (%d,%s) " %(epsmin,fitmin.info,repr(fitmin.stopreason)))
- print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength)")
- print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f %.3f %.2f %.4f" %(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,stilt,stazimuth,wavelength))
+ print("total time needed for fit: %.2fsec" % (time.time() - t0))
+ print("fitted parameters: epsilon: %10.4e (%d,%s) "
+ % (epsmin, fitmin.info, repr(fitmin.stopreason)))
+ print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,"
+ "outerangle_offset,sampletilt,stazimuth,wavelength)")
+ print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f %.3f %.2f "
+ "%.4f" % (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt,
+ detrot, outerangle_offset, stilt, stazimuth,
+ wavelength))
if config.VERBOSITY > 0:
print("please check the resulting data (consider setting plot=True)")
- print("detector rotation axis / primary beam direction (given by user): %s / %s"%(repr(detaxis),r_i))
- print("detector pixel directions / distance: %s %s / %g" %(detdir1,detdir2,1.))
- print("\tdetector initialization with: init_area('%s','%s',cch1=%.2f,cch2=%.2f,Nch1=%d,Nch2=%d, pwidth1=%.4e,pwidth2=%.4e,distance=1.,detrot=%.3f,tiltazimuth=%.1f,tilt=%.3f)" %(detdir1,detdir2,cch1,cch2,N1,N2,pwidth1,pwidth2,detrot,tiltazimuth,tilt))
- print("AND ALWAYS USE an (additional) OFFSET of %.4fdeg in the OUTER DETECTOR ANGLE!" %(outerangle_offset))
-
- return (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset),eps
-
-
-def _area_detector_calib_fit2(sang,ang1,ang2,n1,n2, hkls, experiment, material, detaxis, r_i, detdir1, detdir2, start = (0,0,0,0,0,0,1.0), fix = (False,False,False,False,False,False,False),full_output=False,debug=False):
+ print("detector rotation axis / primary beam direction (given by user)"
+ ": %s / %s" % (repr(detaxis), r_i))
+ print("detector pixel directions / distance: %s %s / %g"
+ % (detdir1, detdir2, 1.))
+ print("\tdetector initialization with: init_area('%s', '%s', "
+ "cch1=%.2f, cch2=%.2f, Nch1=%d, Nch2=%d, pwidth1=%.4e, "
+ "pwidth2=%.4e, distance=1., detrot=%.3f, tiltazimuth=%.1f, "
+ "tilt=%.3f)" % (detdir1, detdir2, cch1, cch2, N1, N2, pwidth1,
+ pwidth2, detrot, tiltazimuth, tilt))
+ print("AND ALWAYS USE an (additional) OFFSET of %.4fdeg in the "
+ "OUTER DETECTOR ANGLE!" % (outerangle_offset))
+
+ return (cch1, cch2, pwidth1, pwidth2, tiltazimuth,
+ tilt, detrot, outerangle_offset), eps
+
+
+def _area_detector_calib_fit2(sang, ang1, ang2, n1, n2, hkls, experiment,
+ material, detaxis, r_i, detdir1, detdir2,
+ start=(0, 0, 0, 0, 0, 0, 1.0),
+ fix=(False, False, False, False, False, False,
+ False),
+ full_output=False, debug=False):
"""
INTERNAL FUNCTION
function to calibrate the detector parameters of an area detector
@@ -1205,29 +1457,36 @@ def _area_detector_calib_fit2(sang,ang1,ang2,n1,n2, hkls, experiment, material,
parameters
----------
- sang ....... sample rocking angle (rotation direction of inner detector rotation)
+ sang ....... sample rocking angle (rotation direction of inner detector
+ rotation)
angle1 ..... outer detector arm angle
angle2 ..... inner detector arm angle
n1,n2 ...... pixel number at which the beam was observed
- hkls ....... Miller indices of the reflection were the images were taken (use (0,0,0)) for primary beam
- experiment . Experiment class object needed to get the UB matrix needed for the hkl peak treatment
+ hkls ....... Miller indices of the reflection were the images were taken
+ (use (0,0,0)) for primary beam
+ experiment . Experiment class object needed to get the UB matrix needed
+ for the hkl peak treatment
material ... material used as reference crystal
detaxis .... detector arm rotation axis
default: ['z+','y-']
- detdir1,2 .. detector pixel directions of first and second pixel coordinates; e.g. 'y+'
+ detdir1,2 .. detector pixel directions of first and second pixel
+ coordinates; e.g. 'y+'
r_i ........ primary beam direction [xyz][+-]
default 'x+'
keyword_arguments:
start ... sequence of start values of the fit for parameters,
- which can not be estimated automatically
+ which can not be estimated automatically.
these are:
- tiltazimuth,tilt,detector_rotation,outerangle_offset,sampletilt,stazimuth,wavelength
- By default: (0,0,0,0,0,0,1.0)
+ tiltazimuth, tilt, detector_rotation, outerangle_offset,
+ sampletilt, sampletiltazimuth, wavelength.
+ By default: (0, 0, 0, 0, 0, 0, 1.0)
fix ..... fix parameters of start
- full_output flag to tell if to return fit object with final parameters and detector directions
- debug ... flag to tell if you want to see debug output of the script (switch this to true only if you can handle it :))
-
+ full_output .. flag to tell if to return fit object with final
+ parameters and detector directions
+ debug ... flag to tell if you want to see debug output of the script
+ (switch this to true only if you can handle it :))
+
returns
-------
eps final epsilon of the fit
@@ -1236,10 +1495,11 @@ def _area_detector_calib_fit2(sang,ang1,ang2,n1,n2, hkls, experiment, material,
eps,param,fit
"""
- def areapixel2(params,detectorDir1,detectorDir2,r_i,detectorAxis,*args,**kwargs):
+ def areapixel2(params, detectorDir1, detectorDir2, r_i, detectorAxis,
+ *args, **kwargs):
"""
- angular to momentum space conversion for pixels of an area detector
- the center pixel is in direction of self.r_i when detector angles are zero
+ angular to momentum space conversion for pixels of an area detector the
+ center pixel is in direction of self.r_i when detector angles are zero
the detector geometry must be given to the routine
@@ -1247,47 +1507,56 @@ def _area_detector_calib_fit2(sang,ang1,ang2,n1,n2, hkls, experiment, material,
----------
*args: sample,detector angles and channel numbers
sAngle sample rocking angle as numpy array, lists or Scalars
- dAngles as numpy array, lists or Scalars
- in total len(detectorAxis) must be given starting with
- the outer most circle all arguments must have the same shape or length
- channel numbers n1 and n2 where the primary beam hits the detector
- same length as the detector values
+ dAngles as numpy array, lists or Scalars.
+ in total len(detectorAxis) values must be given
+ starting with the outer most circle. all arguments must
+ have the same shape or length.
+ channel numbers n1 and n2 where the primary beam hits the
+ detector with the same length as the detector values
params: parameters of the detector calibration model
- (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot)
+ (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt,
+ detrot)
cch1,2: center pixel, in direction of self.r_i at zero
detectorAngles
pwidth1,2: width of one pixel (same unit as distance)
- tiltazimuth: direction of the tilt vector in the detector plane (in degree)
- tilt: tilt of the detector plane around an axis normal to the direction
- given by the tiltazimuth
- detrot: detector rotation around the primary beam direction as given by r_i
-
- detectorDir1: direction of the detector (along the pixel direction 1);
- e.g. 'z+' means higher pixel numbers at larger z positions
- detectorDir2: direction of the detector (along the pixel direction 2); e.g. 'x+'
+ tiltazimuth: direction of the tilt vector in the detector plane
+ (in degree)
+ tilt: tilt of the detector plane around an axis normal to the
+ direction given by the tiltazimuth
+ detrot: detector rotation around the primary beam direction as
+ given by r_i
+
+ detectorDir1: direction of the detector (along the pixel
+ direction 1); e.g. 'z+' means higher pixel numbers at
+ larger z positions
+ detectorDir2: direction of the detector (along the pixel
+ direction 2); e.g. 'x+'
r_i: primary beam direction e.g. 'x+'
- detectorAxis: list or tuple of detector circles
- e.g. ['z+','y-'] would mean a detector arm with a two rotations
+ detectorAxis: list or tuple of detector circles.
+ e.g. ['z+','y-'] would mean a detector arm with a two
+ rotations
**kwargs: possible keyword arguments
- delta: giving delta angles to correct the given ones for misalignment
- delta must be an numpy array or list of len(*dAngles)
- used angles are than *args - delta
+ delta: giving delta angles to correct the given ones for
+ misalignment. delta must be an numpy array or list of
+ len(*dAngles). used angles are than *args - delta
UB: orientation matrix of the sample
wl: x-ray wavelength in angstroem
- distance: distance of center pixel from center of rotation (default: 1. (since it does not matter here))
- deg: flag to tell if angles are passed as degree (default: True)
+ distance: distance of center pixel from center of rotation
+ (default: 1. (since it does not matter here))
+ deg: flag to tell if angles are passed as degree (default:
+ True)
Returns
-------
- reciprocal space position of detector pixels n1,n2 in a numpy.ndarray of shape
- ( len(args) , 3 )
+ reciprocal space position of detector pixels n1,n2 in a numpy.ndarray
+ of shape ( len(args) , 3 )
"""
# check detector circle argument
- if isinstance(detectorAxis,str):
+ if isinstance(detectorAxis, str):
dAxis = list([detectorAxis])
else:
dAxis = list(detectorAxis)
@@ -1300,7 +1569,7 @@ def _area_detector_calib_fit2(sang,ang1,ang2,n1,n2, hkls, experiment, material,
_detectorAxis_str += circ
Nd = len(dAxis)
- Nargs = Nd + 2 -1 +1
+ Nargs = Nd + 2 - 1 + 1
# check detectorDir
_area_detdir1 = detectorDir1
@@ -1331,124 +1600,127 @@ def _area_detector_calib_fit2(sang,ang1,ang2,n1,n2, hkls, experiment, material,
UB = kwargs['UB']
else:
UB = numpy.identity(3)
-
+
if 'deg' in kwargs:
deg = kwargs['deg']
else:
deg = True
if 'delta' in kwargs:
- delta = numpy.array(kwargs['delta'],dtype=numpy.double)
- if delta.size != Nd-1+1:
- raise InputError("QConversionPixel: keyword argument delta does not have an appropriate shape")
+ delta = numpy.array(kwargs['delta'], dtype=numpy.double)
+ if delta.size != Nd - 1 + 1:
+ raise InputError("QConversionPixel: keyword argument delta "
+ "does not have an appropriate shape")
else:
delta = numpy.zeros(Nd)
# prepare angular arrays from *args
# need one sample angle and one detector angle array
if len(args) != Nargs:
- raise InputError("QConversionPixel: wrong amount (%d) of arguments given, \
- number of arguments should be %d" %(len(args),Nargs))
+ raise InputError("QConversionPixel: wrong amount (%d) of "
+ "arguments given, number of arguments should be "
+ "%d" % (len(args), Nargs))
- try: Npoints = len(args[0])
- except (TypeError,IndexError): Npoints = 1
+ try:
+ Npoints = len(args[0])
+ except (TypeError, IndexError):
+ Npoints = 1
- sAngles = numpy.array((),dtype=numpy.double)
+ sAngles = numpy.array((), dtype=numpy.double)
for i in range(1):
arg = args[i]
- if isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
+ if isinstance(arg, numbers.Number):
+ arg = numpy.array([arg], dtype=numpy.double)
+ elif isinstance(arg, list):
+ arg = numpy.array(arg, dtype=numpy.double)
arg = arg - delta[i]
- sAngles = numpy.concatenate((sAngles,arg))
-
- dAngles = numpy.array((),dtype=numpy.double)
- for i in range(1,Nd):
+ sAngles = numpy.concatenate((sAngles, arg))
+
+ dAngles = numpy.array((), dtype=numpy.double)
+ for i in range(1, Nd):
arg = args[i]
- if isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
+ if isinstance(arg, numbers.Number):
+ arg = numpy.array([arg], dtype=numpy.double)
+ elif isinstance(arg, list):
+ arg = numpy.array(arg, dtype=numpy.double)
arg = arg - delta[i]
- dAngles = numpy.concatenate((dAngles,arg))
+ dAngles = numpy.concatenate((dAngles, arg))
# add detector rotation around primary beam
- dAngles = numpy.concatenate((dAngles,numpy.ones(arg.shape,dtype=numpy.double)*_area_rot))
+ dAngles = numpy.concatenate((
+ dAngles,
+ numpy.ones(arg.shape, dtype=numpy.double) * _area_rot))
# read channel numbers
- n1 = numpy.array((),dtype=numpy.double)
- n2 = numpy.array((),dtype=numpy.double)
+ n1 = numpy.array((), dtype=numpy.double)
+ n2 = numpy.array((), dtype=numpy.double)
arg = args[Nd]
- if isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
+ if isinstance(arg, numbers.Number):
+ arg = numpy.array([arg], dtype=numpy.double)
+ elif isinstance(arg, list):
+ arg = numpy.array(arg, dtype=numpy.double)
n1 = arg
- arg = args[Nd+1]
- if isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
+ arg = args[Nd + 1]
+ if isinstance(arg, numbers.Number):
+ arg = numpy.array([arg], dtype=numpy.double)
+ elif isinstance(arg, list):
+ arg = numpy.array(arg, dtype=numpy.double)
n2 = arg
- sAngles.shape = (1,Npoints)
+ sAngles.shape = (1, Npoints)
sAngles = sAngles.transpose()
- dAngles.shape = (Nd,Npoints)
+ dAngles.shape = (Nd, Npoints)
dAngles = dAngles.transpose()
if deg:
sAngles = numpy.radians(sAngles)
dAngles = numpy.radians(dAngles)
- # check that arrays have correct type and memory alignment for passing to C routine
- sAngles = numpy.require(sAngles,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
- dAngles = numpy.require(dAngles,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
- n1 = numpy.require(n1,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
- n2 = numpy.require(n2,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+ qpos = cxrayutilities.ang2q_conversion_area_pixel2(
+ sAngles, dAngles, n1, n2, _area_ri, _sampleAxis_str,
+ _detectorAxis_str, _area_cch1, _area_cch2,
+ _area_pwidth1 / _area_distance, _area_pwidth2 / _area_distance,
+ _area_detdir1, _area_detdir2, _area_tiltazimuth, _area_tilt,
+ UB, wl, config.NTHREADS)
- qpos = cxrayutilities.ang2q_conversion_area_pixel2(sAngles, dAngles, n1, n2 , _area_ri,
- _sampleAxis_str, _detectorAxis_str, _area_cch1, _area_cch2,
- _area_pwidth1/_area_distance, _area_pwidth2/_area_distance,
- _area_detdir1, _area_detdir2, _area_tiltazimuth, _area_tilt, UB, wl, config.NTHREADS)
+ return qpos[:, 0], qpos[:, 1], qpos[:, 2]
- return qpos[:,0],qpos[:,1],qpos[:,2]
-
- def afunc(param,x,detectorDir1,detectorDir2,r_i,detectorAxis):
+ def afunc(param, x, detectorDir1, detectorDir2, r_i, detectorAxis):
"""
function for fitting the detector parameters
basically this is a wrapper for the areapixel function
parameters
----------
- param fit parameters
- (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength)
- x independent variables (contains sang, angle1, angle2, n1, n2, hkls)
- shape is (8,Npoints)
-
- detectorDir1: direction of the detector (along the pixel direction 1);
- e.g. 'z+' means higher pixel numbers at larger z positions
- detectorDir2: direction of the detector (along the pixel direction 2); e.g. 'x+'
-
+ param fit parameters (cch1, cch2, pwidth1, pwidth2,
+ tiltazimuth, tilt, detrot, outerangle_offset,
+ sampletilt, sampletiltazimuth, wavelength)
+ x independent variables; contains (sang, angle1, angle2,
+ n1, n2, hkls) with shape (8, Npoints)
+ detectorDir1: direction of the detector (along the pixel
+ direction 1); e.g. 'z+' means higher pixel numbers at
+ larger z positions
+ detectorDir2: direction of the detector (along the pixel
+ direction 2); e.g. 'x+'
r_i: primary beam direction e.g. 'x+'
- detectorAxis: list or tuple of detector circles
- e.g. ['z+','y-'] would mean a detector arm with a two rotations
+ detectorAxis: list or tuple of detector circles; e.g. ['z+','y-']
+ would mean a detector arm with a two rotations
Returns
-------
- reciprocal space position of detector pixels n1,n2 in a numpy.ndarray of shape
- ( 3, x.shape[1] )
+ reciprocal space position of detector pixels n1,n2 in a numpy.ndarray
+ of shape ( 3, x.shape[1] )
"""
- sang = x[0,:]
- angle1 = x[1,:]
- angle2 = x[2,:]
- n1 = x[3,:]
- n2 = x[4,:]
- h = x[5,:]
- k = x[6,:]
- l = x[7,:]
+ sang = x[0, :]
+ angle1 = x[1, :]
+ angle2 = x[2, :]
+ n1 = x[3, :]
+ n2 = x[4, :]
+ h = x[5, :]
+ k = x[6, :]
+ l = x[7, :]
# use only positive tilt and sample tilt
param[5] = numpy.abs(param[5])
@@ -1460,13 +1732,18 @@ def _area_detector_calib_fit2(sang,ang1,ang2,n1,n2, hkls, experiment, material,
sc = numpy.sin(numpy.radians(param[8]))
# UB matrix due to tilt at symmetric peak
- U1 = numpy.array(((cp*cc,-sp,cp*sc),(sp*cc, cp, sp*sc),(-sc, 0, cc)),dtype=numpy.double)
+ U1 = numpy.array(((cp * cc, -sp, cp * sc),
+ (sp * cc, cp, sp * sc),
+ (-sc, 0, cc)), dtype=numpy.double)
U2 = experiment._transform.matrix
- U = numpy.dot(U1,U2)
+ U = numpy.dot(U1, U2)
B = material.B
- ubmat = numpy.dot(U,B)
+ ubmat = numpy.dot(U, B)
- (qx,qy,qz) = areapixel2(param[:-4],detectorDir1,detectorDir2,r_i,detectorAxis,sang,angle1,angle2,n1,n2,delta=[0,param[7],0.],distance=1.,UB=ubmat,wl=wl)
+ (qx, qy, qz) = areapixel2(
+ param[:-4], detectorDir1, detectorDir2, r_i, detectorAxis,
+ sang, angle1, angle2, n1, n2, delta=[0, param[7], 0.],
+ distance=1., UB=ubmat, wl=wl)
# f= plt.figure("afunc")
# plt.ion()
@@ -1474,56 +1751,57 @@ def _area_detector_calib_fit2(sang,ang1,ang2,n1,n2, hkls, experiment, material,
# plt.plot(qx-h,'k-',label='x')
# plt.plot(qy-k,'r-',label='y')
# plt.plot(qz-l,'g-',label='z')
-# print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset)")
+# print("param: (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, "
+# "detrot, outerangle_offset)")
# print(param)
# plt.legend()
# plt.draw()
# plt.waitforbuttonpress()
- return (qx-h)**2+(qy-k)**2+(qz-l)**2
+ return (qx - h) ** 2 + (qy - k) ** 2 + (qz - l) ** 2
Npoints = len(ang1)
# guess initial parameters
- n10 = numpy.zeros(0,dtype=numpy.double)
+ n10 = numpy.zeros(0, dtype=numpy.double)
n20 = n10
ang10 = n10
ang20 = n10
- n1s = numpy.zeros(0,dtype=numpy.double)
+ n1s = numpy.zeros(0, dtype=numpy.double)
n2s = n1s
ang1s = n1s
ang2s = n1s
sangs = n1s
for i in range(Npoints):
- if numpy.all(hkls[i] == (0,0,0)):
- n10 = numpy.append(n10,n1[i])
- n20 = numpy.append(n20,n2[i])
- ang10 = numpy.append(ang10,ang1[i])
- ang20 = numpy.append(ang20,ang2[i])
+ if numpy.all(hkls[i] == (0, 0, 0)):
+ n10 = numpy.append(n10, n1[i])
+ n20 = numpy.append(n20, n2[i])
+ ang10 = numpy.append(ang10, ang1[i])
+ ang20 = numpy.append(ang20, ang2[i])
else:
- n1s = numpy.append(n1s,n1[i])
- n2s = numpy.append(n2s,n2[i])
- ang1s = numpy.append(ang1s,ang1[i])
- ang2s = numpy.append(ang2s,ang2[i])
- sangs = numpy.append(sangs,sang[i])
+ n1s = numpy.append(n1s, n1[i])
+ n2s = numpy.append(n2s, n2[i])
+ ang1s = numpy.append(ang1s, ang1[i])
+ ang2s = numpy.append(ang2s, ang2[i])
+ sangs = numpy.append(sangs, sang[i])
# center channel and detector pixel direction and pixel size
- (s1,i1,r1,dummy,dummy)=scipy.stats.linregress(ang10-start[3],n10)
- (s2,i2,r2,dummy,dummy)=scipy.stats.linregress(ang10-start[3],n20)
- (s3,i3,r3,dummy,dummy)=scipy.stats.linregress(ang20,n10)
- (s4,i4,r4,dummy,dummy)=scipy.stats.linregress(ang20,n20)
+ (s1, i1, r1, dummy, dummy) = scipy.stats.linregress(ang10 - start[3], n10)
+ (s2, i2, r2, dummy, dummy) = scipy.stats.linregress(ang10 - start[3], n20)
+ (s3, i3, r3, dummy, dummy) = scipy.stats.linregress(ang20, n10)
+ (s4, i4, r4, dummy, dummy) = scipy.stats.linregress(ang20, n20)
- if r1**2>r2**2:
+ if r1 ** 2 > r2 ** 2:
cch1 = i1
cch2 = i4
- pwidth1 = 2/numpy.abs(float(s1))*numpy.tan(numpy.radians(0.5))
- pwidth2 = 2/numpy.abs(float(s4))*numpy.tan(numpy.radians(0.5))
+ pwidth1 = 2 / numpy.abs(float(s1)) * numpy.tan(numpy.radians(0.5))
+ pwidth2 = 2 / numpy.abs(float(s4)) * numpy.tan(numpy.radians(0.5))
else:
cch1 = i3
cch2 = i2
- pwidth1 = 2/numpy.abs(float(s3))*numpy.tan(numpy.radians(0.5))
- pwidth2 = 2/numpy.abs(float(s2))*numpy.tan(numpy.radians(0.5))
+ pwidth1 = 2 / numpy.abs(float(s3)) * numpy.tan(numpy.radians(0.5))
+ pwidth2 = 2 / numpy.abs(float(s2)) * numpy.tan(numpy.radians(0.5))
tilt = numpy.abs(start[1])
tiltazimuth = start[0]
@@ -1533,88 +1811,124 @@ def _area_detector_calib_fit2(sang,ang1,ang2,n1,n2, hkls, experiment, material,
stazimuth = start[5]
wavelength = start[6]
# parameters for the fitting
- param = (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength)
+ param = (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, detrot,
+ outerangle_offset, sampletilt, stazimuth, wavelength)
# determine better start values for sample tilt and azimuth
- (qx,qy,qz) = areapixel2(param[:-4],detdir1,detdir2,r_i,detaxis,sangs,ang1s,ang2s,n1s,n2s,delta=[0,param[7],0.],distance=1.,wl=wavelength)
- if debug:
- print("average qx: %.3f(%.3f)"%(numpy.average(qx),numpy.std(qx)))
- print("average qy: %.3f(%.3f)"%(numpy.average(qy),numpy.std(qy)))
- print("average qz: %.3f(%.3f)"%(numpy.average(qz),numpy.std(qz)))
-
- qvecav = (numpy.average(qx),numpy.average(qy),numpy.average(qz))
- sampletilt = math.VecAngle(experiment.Transform(experiment.ndir),qvecav,deg=True)
- stazimuth = -math.VecAngle(experiment.Transform(experiment.idir),qvecav-math.VecDot(experiment.Transform(experiment.ndir),qvecav)*experiment.Transform(experiment.ndir),deg=True)
- param = (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength)
+ (qx, qy, qz) = areapixel2(
+ param[:-4], detdir1, detdir2, r_i, detaxis, sangs, ang1s, ang2s,
+ n1s, n2s, delta=[0, param[7], 0.], distance=1., wl=wavelength)
+ if debug:
+ print("average qx: %.3f(%.3f)" % (numpy.average(qx), numpy.std(qx)))
+ print("average qy: %.3f(%.3f)" % (numpy.average(qy), numpy.std(qy)))
+ print("average qz: %.3f(%.3f)" % (numpy.average(qz), numpy.std(qz)))
+
+ qvecav = (numpy.average(qx), numpy.average(qy), numpy.average(qz))
+ sampletilt = math.VecAngle(experiment.Transform(experiment.ndir),
+ qvecav, deg=True)
+ stazimuth = -math.VecAngle(
+ experiment.Transform(experiment.idir),
+ qvecav - math.VecDot(experiment.Transform(experiment.ndir), qvecav) *
+ experiment.Transform(experiment.ndir), deg=True)
+ param = (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, detrot,
+ outerangle_offset, sampletilt, stazimuth, wavelength)
if debug:
print("initial parameters: ")
- print("primary beam / detector pixel directions / distance: %s / %s %s / %e" %(r_i,detdir1,detdir2,1.))
- print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength)")
- print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f %.3f %.2f %.4f" %param)
-
+ print("primary beam / detector pixel directions / distance: %s / "
+ "%s %s / %e" % (r_i, detdir1, detdir2, 1.))
+ print("param: (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, "
+ "detrot, outerangle_offset, sampletilt, stazimuth, wavelength)")
+ print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f %.3f %.2f "
+ "%.4f" % param)
# set data
- x = numpy.empty((8,Npoints),dtype=numpy.double)
- x[0,:] = sang
- x[1,:] = ang1
- x[2,:] = ang2
- x[3,:] = n1
- x[4,:] = n2
- x[5,:] = hkls[:,0]
- x[6,:] = hkls[:,1]
- x[7,:] = hkls[:,2]
-
- data = odr.Data(x,y=1)
+ x = numpy.empty((8, Npoints), dtype=numpy.double)
+ x[0, :] = sang
+ x[1, :] = ang1
+ x[2, :] = ang2
+ x[3, :] = n1
+ x[4, :] = n2
+ x[5, :] = hkls[:, 0]
+ x[6, :] = hkls[:, 1]
+ x[7, :] = hkls[:, 2]
+
+ data = odr.Data(x, y=1)
# define model for fitting
- model = odr.Model(afunc, extra_args=(detdir1,detdir2,r_i,detaxis), implicit=True)
+ model = odr.Model(afunc, extra_args=(detdir1, detdir2, r_i, detaxis),
+ implicit=True)
# check if parameters need to be fixed
ifixb = ()
for i in range(len(fix)):
ifixb += (int(not fix[i]),)
-
- my_odr = odr.ODR(data,model,beta0=param,ifixb=(1,1,1,1)+ifixb, ifixx =(0,0,0,0,0,0,0,0) ,stpb=(0.4,0.4,pwidth1/50.,pwidth2/50.,2,0.125,0.01,0.01,0.01,1.,0.0001), sclb=(1/numpy.abs(cch1),1/numpy.abs(cch2),1/pwidth1,1/pwidth2,1/90.,1/0.2,1/0.2,1/0.2,1/0.1,1/90.,1.) ,maxit=1000,ndigit=12, sstol=1e-11, partol=1e-11)
- #if debug:
+
+ my_odr = odr.ODR(data, model, beta0=param, ifixb=(1, 1, 1, 1) + ifixb,
+ ifixx =(0, 0, 0, 0, 0, 0, 0, 0),
+ stpb=(0.4, 0.4, pwidth1 / 50., pwidth2 / 50., 2, 0.125,
+ 0.01, 0.01, 0.01, 1., 0.0001),
+ sclb=(1 / numpy.abs(cch1), 1 / numpy.abs(cch2),
+ 1 / pwidth1, 1 / pwidth2, 1 / 90., 1 / 0.2, 1 / 0.2,
+ 1 / 0.2, 1 / 0.1, 1 / 90., 1.),
+ maxit=1000, ndigit=12, sstol=1e-11, partol=1e-11)
+ # if debug:
# my_odr.set_iprint(final=1)
# my_odr.set_iprint(iter=2)
fit = my_odr.run()
- (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength) = fit.beta
+ (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, detrot,
+ outerangle_offset, sampletilt, stazimuth, wavelength) = fit.beta
# fix things in parameters
- tiltazimuth = tiltazimuth%360.
- stazimuth = stazimuth%360.
+ tiltazimuth = tiltazimuth % 360.
+ stazimuth = stazimuth % 360.
tilt = numpy.abs(tilt)
sampletilt = numpy.abs(sampletilt)
- final_q = afunc([cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength],x,detdir1,detdir2,r_i,detaxis)
+ final_q = afunc([cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, detrot,
+ outerangle_offset, sampletilt, stazimuth, wavelength],
+ x, detdir1, detdir2, r_i, detaxis)
final_error = numpy.mean(final_q)
- if False: # inactive code path
+ if False: # inactive code path
f = plt.figure("CCD Calib fit")
f.clear()
plt.grid(True)
plt.xlabel("Image number")
plt.ylabel(r"|$\Delta$Q|")
- errp1, = plt.semilogy(afunc(my_odr.beta0,x,detdir1,detdir2,r_i,detaxis),'x-',label='initial param')
- errp2, = plt.semilogy(afunc(fit.beta,x,detdir1,detdir2,r_i,detaxis),'x-',label='param: %.1f %.1f %5.2g %5.2g %.1f %.2f %.3f %.3f %.3f %.2f %.4f'%(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength))
+ errp1, = plt.semilogy(afunc(my_odr.beta0, x, detdir1, detdir2, r_i,
+ detaxis), 'x-', label='initial param')
+ errp2, = plt.semilogy(afunc(fit.beta, x, detdir1, detdir2, r_i,
+ detaxis),
+ 'x-', label='param: %.1f %.1f %5.2g %5.2g %.1f '
+ '%.2f %.3f %.3f %.3f %.2f %.4f'
+ % (cch1, cch2, pwidth1, pwidth2,
+ tiltazimuth, tilt, detrot,
+ outerangle_offset, sampletilt,
+ stazimuth, wavelength))
plt.waitforbuttonpress()
if debug:
- print("fitted parameters: (%d,%s) " %(fit.info,repr(fit.stopreason)))
- print("primary beam / detector pixel directions / distance: %s / %s %s / %g" %(r_i,detdir1,detdir2,1.))
- print("param: (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength)")
- print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f %.3f %.2f %.4f" %(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength))
+ print("fitted parameters: (%d,%s) " % (fit.info, repr(fit.stopreason)))
+ print("primary beam / detector pixel directions / distance: %s / %s "
+ "%s / %g" % (r_i, detdir1, detdir2, 1.))
+ print("param: (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt, "
+ "detrot, outerangle_offset, sampletilt, sampletiltazimuth, "
+ "wavelength)")
+ print("param: %.2f %.2f %10.4e %10.4e %.1f %.2f %.3f %.3f %.3f %.2f "
+ "%.4f" % (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt,
+ detrot, outerangle_offset, sampletilt, stazimuth,
+ wavelength))
if full_output:
- return final_error,(cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,sampletilt,stazimuth,wavelength),fit
+ return final_error, (cch1, cch2, pwidth1, pwidth2, tiltazimuth, tilt,
+ detrot, outerangle_offset, sampletilt, stazimuth,
+ wavelength), fit
else:
return final_error
-
#################################################
-def psd_refl_align(primarybeam,angles,channels,plot=True):
+def psd_refl_align(primarybeam, angles, channels, plot=True):
"""
function which calculates the angle at which the sample
is parallel to the beam from various angles and detector channels
@@ -1638,41 +1952,54 @@ def psd_refl_align(primarybeam,angles,channels,plot=True):
>>> psd_refl_align(500,[0,0.1,0.2,0.3],[550,600,640,700])
"""
- (a_s,b_s,r,tt,stderr)=scipy.stats.linregress(channels,angles)
+ (a_s, b_s, r, tt, stderr) = scipy.stats.linregress(channels, angles)
- zeropos = scipy.polyval(numpy.array([a_s,b_s]),primarybeam)
+ zeropos = scipy.polyval(numpy.array([a_s, b_s]), primarybeam)
- try: plt.__name__
+ try:
+ plt.__name__
except NameError:
- print("XU.analyis.psd_chdeg: Warning: plot functionality not available")
- plot = False
+ print("XU.analyis.psd_refl_align: Warning: plot functionality not "
+ "available")
+ plot = False
if plot:
- xmin = min(min(channels),primarybeam)
- xmax = max(max(channels),primarybeam)
- ymin = min(min(angles),zeropos)
- ymax = max(max(angles),zeropos)
+ xmin = min(min(channels), primarybeam)
+ xmax = max(max(channels), primarybeam)
+ ymin = min(min(angles), zeropos)
+ ymax = max(max(angles), zeropos)
# open new figure for the plot
plt.figure()
- plt.plot(channels,angles,'kx',ms=8.,mew=2.)
- plt.plot([xmin-(xmax-xmin)*0.1,xmax+(xmax-xmin)*0.1],scipy.polyval(numpy.array([a_s,b_s]),[xmin-(xmax-xmin)*0.1,xmax+(xmax-xmin)*0.1]),'g-',linewidth=1.5)
+ plt.plot(channels, angles, 'kx', ms=8., mew=2.)
+ plt.plot([xmin - (xmax - xmin) * 0.1, xmax + (xmax - xmin) * 0.1],
+ scipy.polyval(numpy.array([a_s, b_s]),
+ [xmin - (xmax - xmin) * 0.1,
+ xmax + (xmax - xmin) * 0.1]),
+ 'g-',
+ linewidth=1.5)
ax = plt.gca()
plt.grid()
- ax.set_xlim(xmin-(xmax-xmin)*0.15,xmax+(xmax-xmin)*0.15)
- ax.set_ylim(ymin-(ymax-ymin)*0.15,ymax+(ymax-ymin)*0.15)
- plt.vlines(primarybeam,ymin-(ymax-ymin)*0.1,ymax+(ymax-ymin)*0.1,linewidth=1.5)
+ ax.set_xlim(xmin - (xmax - xmin) * 0.15, xmax + (xmax - xmin) * 0.15)
+ ax.set_ylim(ymin - (ymax - ymin) * 0.15, ymax + (ymax - ymin) * 0.15)
+ plt.vlines(primarybeam,
+ ymin - (ymax - ymin) * 0.1,
+ ymax + (ymax - ymin) * 0.1,
+ linewidth=1.5)
plt.xlabel("PSD Channel")
plt.ylabel("sample angle")
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.analysis.psd_refl_align: sample is parallel to beam at goniometer angle %8.4f (R=%6.4f)" % (zeropos,r))
+ print("XU.analysis.psd_refl_align: sample is parallel to beam at "
+ "goniometer angle %8.4f (R=%6.4f)" % (zeropos, r))
return zeropos
#################################################
# miscut calculation from alignment in 2 and
# more azimuths
#################################################
-def miscut_calc(phi,aomega,zeros=None,omega0=None,plot=True):
+
+
+def miscut_calc(phi, aomega, zeros=None, omega0=None, plot=True):
"""
function to calculate the miscut direction and miscut angle of a sample
by fitting a sinusoidal function to the variation of the aligned
@@ -1705,51 +2032,58 @@ def miscut_calc(phi,aomega,zeros=None,omega0=None,plot=True):
miscut: amplitude of the sinusoidal variation == miscut angle
"""
- if zeros != None:
- om = (numpy.array(aomega)-numpy.array(zeros))
+ if zeros is not None:
+ om = (numpy.array(aomega) - numpy.array(zeros))
else:
om = numpy.array(aomega)
a = numpy.array(phi)
- if omega0==None:
+ if omega0 is None:
# first guess for the parameters
- p0 = (om.mean(),a[om.argmax()],om.max()-om.min()) # omega0,phi0,miscut
- fitfunc = lambda p,phi: numpy.abs(p[2])*numpy.cos(numpy.radians(phi-(p[1]%360.))) + p[0]
+ # omega0,phi0,miscut
+ p0 = (om.mean(), a[om.argmax()], om.max() - om.min())
+ fitfunc = lambda p, phi: numpy.abs(p[2]) * \
+ numpy.cos(numpy.radians(phi - (p[1] % 360.))) + p[0]
else:
# first guess for the parameters
- p0 = (a[om.argmax()],om.max()-om.min()) # # omega0,phi0,miscut
- fitfunc = lambda p,phi: numpy.abs(p[1])*numpy.cos(numpy.radians(phi-(p[0]%360.))) + omega0
- errfunc = lambda p,phi,om: fitfunc(p,phi) - om
+ p0 = (a[om.argmax()], om.max() - om.min()) # omega0,phi0,miscut
+ fitfunc = lambda p, phi: numpy.abs(p[1]) * \
+ numpy.cos(numpy.radians(phi - (p[0] % 360.))) + omega0
+ errfunc = lambda p, phi, om: fitfunc(p, phi) - om
- p1, success = optimize.leastsq(errfunc, p0, args=(a,om),maxfev=10000)
+ p1, success = optimize.leastsq(errfunc, p0, args=(a, om), maxfev=10000)
if config.VERBOSITY >= config.INFO_ALL:
- print("xu.analysis.misfit_calc: leastsq optimization return value: %d" %success)
+ print("xu.analysis.misfit_calc: leastsq optimization return value: "
+ "%d" % success)
if plot:
- try: plt.__name__
+ try:
+ plt.__name__
except NameError:
- print("XU.analyis.psd_chdeg: Warning: plot functionality not available")
+ print("XU.analyis.misfit_calc: Warning: plot functionality not "
+ "available")
plot = False
if plot:
plt.figure()
- plt.plot(a,om,'kx',mew=2,ms=8)
- plt.plot(numpy.linspace(a.min()-45,a.min()+360-45,num=1000),fitfunc(p1,numpy.linspace(a.min()-45,a.min()+360-45,num=1000)),'g-',linewidth=1.5)
+ plt.plot(a, om, 'kx', mew=2, ms=8)
+ linx = numpy.linspace(a.min() - 45, a.min() + 360 - 45, num=1000)
+ plt.plot(linx, fitfunc(p1, linx), 'g-', linewidth=1.5)
plt.grid()
plt.xlabel("azimuth")
plt.ylabel("aligned sample angle")
- if omega0==None:
- ret = [p1[0],p1[1]%360.,numpy.abs(p1[2])]
+ if omega0 is None:
+ ret = [p1[0], p1[1] % 360., numpy.abs(p1[2])]
else:
- ret = [omega0]+[p1[0]%360.,numpy.abs(p1[1])]
+ ret = [omega0] + [p1[0] % 360., numpy.abs(p1[1])]
if config.VERBOSITY >= config.INFO_LOW:
- print("xu.analysis.misfit_calc: \n \
- \t fitted reflection angle: %8.3f \n \
- \t looking upstairs at phi: %8.2f \n \
- \t mixcut angle: %8.3f \n" % (ret[0],ret[1],ret[2]))
+ print("xu.analysis.misfit_calc: \n"
+ "\t fitted reflection angle: %8.3f \n"
+ "\t looking upstairs at phi: %8.2f \n"
+ "\t mixcut angle: %8.3f \n" % (ret[0], ret[1], ret[2]))
return ret
@@ -1757,12 +2091,15 @@ def miscut_calc(phi,aomega,zeros=None,omega0=None,plot=True):
# correct substrate Bragg peak position in
# reciprocal space maps
#################################################
-def fit_bragg_peak(om,tt,psd,omalign,ttalign,exphxrd,frange=(0.03,0.03),peaktype='Gauss',plot=True):
+
+
+def fit_bragg_peak(om, tt, psd, omalign, ttalign, exphxrd, frange=(0.03, 0.03),
+ peaktype='Gauss', plot=True):
"""
helper function to determine the Bragg peak position in a reciprocal
space map used to obtain the position needed for correction of the data.
the determination is done by fitting a two dimensional Gaussian
- (xrayutilities.math.Gauss2d) or Lorentzian
+ (xrayutilities.math.Gauss2d) or Lorentzian
(xrayutilities.math.Lorentz2d)
PLEASE ALWAYS CHECK THE RESULT CAREFULLY!
@@ -1780,9 +2117,9 @@ def fit_bragg_peak(om,tt,psd,omalign,ttalign,exphxrd,frange=(0.03,0.03),peaktype
reciprocal space.
frange: data range used for the fit in both directions
(see above for details default:(0.03,0.03) unit: \AA^{-1})
- peaktype: can be 'Gauss' or 'Lorentz' to fit either of the two peak
+ peaktype: can be 'Gauss' or 'Lorentz' to fit either of the two peak
shapes
- plot: if True (default) function will plot the result of the fit in
+ plot: if True (default) function will plot the result of the fit in
comparison with the measurement.
Returns
@@ -1790,45 +2127,54 @@ def fit_bragg_peak(om,tt,psd,omalign,ttalign,exphxrd,frange=(0.03,0.03),peaktype
omfit,ttfit,params,covariance: fitted angular values, and the fit
parameters (of the Gaussian/Lorentzian) as well as their errors
"""
- if peaktype=='Gauss':
+ if peaktype == 'Gauss':
func = math.Gauss2d
- elif peaktype=='Lorentz':
+ elif peaktype == 'Lorentz':
func = math.Lorentz2d
else:
raise InputError("peaktype must be either 'Gauss' or 'Lorentz'")
if om.size != psd.size:
- [qx,qy,qz] = exphxrd.Ang2Q.linear(om,tt)
+ [qx, qy, qz] = exphxrd.Ang2Q.linear(om, tt)
else:
- [qx,qy,qz] = exphxrd.Ang2Q(om,tt)
- [qxsub,qysub,qzsub] = exphxrd.Ang2Q(omalign,ttalign)
- params = [qysub,qzsub,0.001,0.001,psd.max(),0,0.]
- params,covariance = math.fit_peak2d(qy.flatten(),qz.flatten(),psd.flatten(),params,[qysub-frange[0],qysub+frange[0],qzsub-frange[1],qzsub+frange[1]],func,maxfev=10000)
+ [qx, qy, qz] = exphxrd.Ang2Q(om, tt)
+ [qxsub, qysub, qzsub] = exphxrd.Ang2Q(omalign, ttalign)
+ params = [qysub, qzsub, 0.001, 0.001, psd.max(), 0, 0.]
+ params, covariance = math.fit_peak2d(
+ qy.flatten(), qz.flatten(), psd.flatten(), params,
+ [qysub - frange[0], qysub + frange[0], qzsub - frange[1],
+ qzsub + frange[1]],
+ func, maxfev=10000)
# correct params
- params[6] = params[6]%(numpy.pi)
- if params[5]<0 : params[5] = 0
+ params[6] = params[6] % (numpy.pi)
+ if params[5] < 0:
+ params[5] = 0
- [omfit,dummy,dummy,ttfit] = exphxrd.Q2Ang((0,params[0],params[1]),trans=False,geometry="real")
+ [omfit, dummy, dummy, ttfit] = exphxrd.Q2Ang((0, params[0], params[1]),
+ trans=False, geometry="real")
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.analysis.fit_bragg_peak:fitted substrate angles: \n\tom =%8.4f \n\ttt =%8.4f" %(omfit,ttfit))
+ print("XU.analysis.fit_bragg_peak:fitted peak angles: \n\tom =%8.4f\n"
+ "\ttt =%8.4f" % (omfit, ttfit))
if plot:
- plt.figure(); plt.clf()
+ plt.figure()
+ plt.clf()
from ..gridder2d import Gridder2D
from .. import utilities
- gridder = Gridder2D(400,400)
- gridder(qy,qz,psd)
+ gridder = Gridder2D(400, 400)
+ gridder(qy, qz, psd)
# calculate intensity which should be plotted
- INT = utilities.maplog(gridder.gdata.transpose(),4,0)
+ INT = utilities.maplog(gridder.data.transpose(), 4, 0)
QXm = gridder.xmatrix
QZm = gridder.ymatrix
- cl = plt.contour(gridder.xaxis,gridder.yaxis,utilities.maplog(func(QXm,QZm,*params),4,0).transpose(),8,colors='k',linestyles='solid')
- cf = plt.contourf(gridder.xaxis, gridder.yaxis, INT,35)
+ cl = plt.contour(gridder.xaxis, gridder.yaxis,
+ utilities.maplog(func(QXm, QZm, *params), 4, 0).T,
+ 8, colors='k', linestyles='solid')
+ cf = plt.contourf(gridder.xaxis, gridder.yaxis, INT, 35)
cf.collections[0].set_label('data')
cl.collections[0].set_label('fit')
- #plt.legend() # for some reason not working?
+ # plt.legend() # for some reason not working?
plt.colorbar(extend='min')
plt.title("plot shows only coarse data! fit used raw data!")
- return omfit,ttfit,params,covariance
-
+ return omfit, ttfit, params, covariance
diff --git a/xrayutilities/config.py b/xrayutilities/config.py
index 1e451d2..b1e4e92 100644
--- a/xrayutilities/config.py
+++ b/xrayutilities/config.py
@@ -48,54 +48,59 @@ from . import utilities_noconf
xuParser = configparser.ConfigParser()
-#read global default values for configuration variables
-with open(os.path.join(__path__[0],"xrayutilities_default.conf")) as gconffile:
- xuParser.readfp(gconffile)
+# read global default values for configuration variables
+with open(os.path.join(__path__[0], "xrayutilities_default.conf")) as conffile:
+ xuParser.readfp(conffile)
# read user configuration and local configuration if available
-cfiles = xuParser.read([os.path.expanduser(os.path.join("~",".xrayutilities.conf")), \
- "xrayutilities.conf"])
+cfiles = xuParser.read([
+ os.path.expanduser(os.path.join("~", ".xrayutilities.conf")),
+ "xrayutilities.conf"])
# set global variables according to configuration
-INFO_LOW = xuParser.getint("xrayutilities","info_low")
-INFO_ALL = xuParser.getint("xrayutilities","info_all")
-DEBUG = xuParser.getint("xrayutilities","debug")
+INFO_LOW = xuParser.getint("xrayutilities", "info_low")
+INFO_ALL = xuParser.getint("xrayutilities", "info_all")
+DEBUG = xuParser.getint("xrayutilities", "debug")
-VERBOSITY = xuParser.getint("xrayutilities","verbosity")
-try: WAVELENGTH = xuParser.getfloat("xrayutilities","wavelength")
-except: WAVELENGTH = numpy.nan
+VERBOSITY = xuParser.getint("xrayutilities", "verbosity")
+try:
+ WAVELENGTH = xuParser.getfloat("xrayutilities", "wavelength")
+except:
+ WAVELENGTH = numpy.nan
if numpy.isnan(WAVELENGTH):
- WAVELENGTH = xuParser.get("xrayutilities","wavelength")
+ WAVELENGTH = xuParser.get("xrayutilities", "wavelength")
-try: ENERGY = xuParser.getfloat("xrayutilities","energy")
-except: ENERGY=numpy.nan
+try:
+ ENERGY = xuParser.getfloat("xrayutilities", "energy")
+except:
+ ENERGY = numpy.nan
if numpy.isnan(ENERGY):
- ENERGY = xuParser.get("xrayutilities","energy")
-if ENERGY=='NaN':
+ ENERGY = xuParser.get("xrayutilities", "energy")
+if ENERGY == 'NaN':
ENERGY = utilities_noconf.lam2en(utilities_noconf.wavelength(WAVELENGTH))
-else: # energy was given and wavelength is calculated from given energy
- WAVELENGTH = utilities_noconf.lam2en(utilities_noconf.energy(ENERGY))
+else: # energy was given and wavelength is calculated from given energy
+ WAVELENGTH = utilities_noconf.en2lam(utilities_noconf.energy(ENERGY))
-# number of threads in parallel section of c-code
-NTHREADS = xuParser.getint("xrayutilities","nthreads")
+# number of threads in parallel section of c-code
+NTHREADS = xuParser.getint("xrayutilities", "nthreads")
# default parameters for the maplog function
-DYNLOW = xuParser.getfloat("xrayutilities","dynlow")
-DYNHIGH = xuParser.getfloat("xrayutilities","dynhigh")
+DYNLOW = xuParser.getfloat("xrayutilities", "dynlow")
+DYNHIGH = xuParser.getfloat("xrayutilities", "dynhigh")
# small number needed for error checks
-EPSILON = xuParser.getfloat("xrayutilities","epsilon")
+EPSILON = xuParser.getfloat("xrayutilities", "epsilon")
# name of the database with atomic scattering factors
-DBNAME = xuParser.get("xrayutilities","dbname")
+DBNAME = xuParser.get("xrayutilities", "dbname")
# kappa goniometer specific config parameters
-KAPPA_PLANE = xuParser.get("xrayutilities","kappa_plane")
-KAPPA_ANGLE = xuParser.getfloat("xrayutilities","kappa_angle")
+KAPPA_PLANE = xuParser.get("xrayutilities", "kappa_plane")
+KAPPA_ANGLE = xuParser.getfloat("xrayutilities", "kappa_angle")
if VERBOSITY >= DEBUG:
- print("XU.config: xrayutilities configuration files: %s" %repr(cfiles))
+ print("XU.config: xrayutilities configuration files: %s" % repr(cfiles))
print("xrayutilities configuration:")
for (name, value) in xuParser.items("xrayutilities"):
- print("%s: %s" %(name,value))
- print ("---")
+ print("%s: %s" % (name, value))
+ print("---")
diff --git a/xrayutilities/exception.py b/xrayutilities/exception.py
index bc1c5a3..ad93da3 100644
--- a/xrayutilities/exception.py
+++ b/xrayutilities/exception.py
@@ -24,17 +24,19 @@ none of the pre-defined exceptions is made for that purpose.
# other used Exception should mainly be the python built-in exceptions
#
# * TypeError
-# Raised when an operation or function is applied to an object of inappropriate type
+# Raised when an operation or function is applied to an object of
+# inappropriate type
#
# * ValueError
-# Raised when a operation or function receives an argument that
-# has the right type but an inappropriate value
+# Raised when a operation or function receives an argument that
+# has the right type but an inappropriate value
#
# * UserWarning
# Base class for warnings generated by user code
class InputError(Exception):
+
"""
Exception raised for errors in the input.
Either wrong datatype not handled by TypeError or missing mandatory
@@ -51,4 +53,3 @@ class InputError(Exception):
def __str__(self):
return self.msg
-
diff --git a/xrayutilities/experiment.py b/xrayutilities/experiment.py
index c1cc5e6..850854e 100644
--- a/xrayutilities/experiment.py
+++ b/xrayutilities/experiment.py
@@ -14,20 +14,20 @@
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
# Copyright (C) 2009-2010 Eugen Wintersberger <eugen.wintersberger at desy.de>
-# Copyright (C) 2009-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2009-2014 Dominik Kriegner <dominik.kriegner at gmail.com>
# Copyright (C) 2012 Tanja Etzelstorfer <tanja.etzelstorfer at jku.at>
"""
-module helping with planning and analyzing experiments
+module helping with planning and analyzing experiments.
+various classes are provided for describing experimental geometries,
+calculationof angular coordinates of Bragg reflections, conversion of angular
+coordinates to Q-space and determination of powder diffraction peak positions.
-various classes are provided for
-
-* describing experiments
-* calculating angular coordinates of Bragg reflections
-* converting angular coordinates to Q-space and vice versa
-* simulating powder diffraction patterns for materials
+The strength of the module is the versatile QConversion module which can be
+configured to describe almost any goniometer geometry.
"""
+import numbers
import numpy
from numpy.linalg import norm
import warnings
@@ -41,11 +41,19 @@ from . import cxrayutilities
from . import config
from .exception import InputError
+# python 2to3 compatibility
+try:
+ basestring
+except NameError:
+ basestring = str
+
# regular expression to check goniometer circle syntax
circleSyntax = re.compile("[xyz][+-]")
circleSyntaxSample = re.compile("[xyzk][+-]")
+
class QConversion(object):
+
"""
Class for the conversion of angular coordinates to momentum
space for arbitrary goniometer geometries
@@ -60,9 +68,10 @@ class QConversion(object):
linear() and area() can only be used after the init_linear()
or init_area() routines were called
"""
- def __init__(self,sampleAxis,detectorAxis,r_i,**kwargs):
+
+ def __init__(self, sampleAxis, detectorAxis, r_i, **kwargs):
"""
- initialize Qconversion object.
+ initialize QConversion object.
This means the rotation axis of the sample and detector circles
need to be given: starting with the outer most circle.
@@ -70,12 +79,12 @@ class QConversion(object):
----------
sampleAxis: list or tuple of sample circles,
e.g. ['x+','z+'] would mean two sample circles whereas
- the outer one turns righthanded around the x axis and the inner
- one turns righthanded around z.
+ the outer one turns righthanded around the x axis and
+ the inner one turns righthanded around z.
detectorAxis: list or tuple of detector circles
- e.g. ['x-'] would mean a detector arm with a single motor turning
- lefthanded around the x-axis.
+ e.g. ['x-'] would mean a detector arm with a single
+ motor turning lefthanded around the x-axis.
r_i: vector giving the direction of the primary beam
(length is irrelevant)
@@ -83,32 +92,36 @@ class QConversion(object):
**kwargs: optional keyword arguments
wl: wavelength of the x-rays in Angstroem
en: energy of the x-rays in electronvolt
- UB: matrix for conversion from (hkl) coordinates to Q of sample
- used to determine not Q but (hkl)
- (default: identity matrix)
+ UB: matrix for conversion from (hkl) coordinates to Q of
+ sample used to determine not Q but (hkl) (default:
+ identity matrix)
"""
for k in kwargs.keys():
- if k not in ['wl','en','UB']:
- raise Exception("unknown keyword argument given: allowed are 'en': for x-ray energy, 'wl': x-ray wavelength, 'UB': orientation/orthonormalization matrix")
-
- #initialize some needed variables
- self._kappa_dir = numpy.array((numpy.nan,numpy.nan,numpy.nan))
+ if k not in ['wl', 'en', 'UB']:
+ raise Exception("unknown keyword argument given: allowed are "
+ "'en': for x-ray energy, "
+ "'wl': x-ray wavelength, "
+ "'UB': orientation/orthonormalization matrix")
+
+ # initialize some needed variables
+ self._kappa_dir = numpy.array((numpy.nan, numpy.nan, numpy.nan))
# set/check sample and detector axis geometry
self._set_sampleAxis(sampleAxis)
self._set_detectorAxis(detectorAxis)
# r_i: primary beam direction
- if isinstance(r_i,(list,tuple,numpy.ndarray)):
- self.r_i = numpy.array(r_i,dtype=numpy.double)
- self.r_i = numpy.require(self.r_i,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+ if isinstance(r_i, (list, tuple, numpy.ndarray)):
+ self.r_i = numpy.array(r_i, dtype=numpy.double)
if self.r_i.size != 3:
- print("XU.QConversion: warning invalid primary beam direction given -> using [0,1,0]")
- self.r_i = numpy.array([0,1,0],dtype=numpy.double,order='C')
- self.r_i = numpy.require(self.r_i,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+ print("XU.QConversion: warning invalid primary beam "
+ "direction given -> using [0,1,0]")
+ self.r_i = numpy.array([0, 1, 0], dtype=numpy.double)
else:
- raise TypeError("QConversion: invalid type of primary beam direction r_i, must be tuple, list or numpy.ndarray")
+ raise TypeError("QConversion: invalid type of primary beam "
+ "direction r_i, must be tuple, list or "
+ "numpy.ndarray")
# kwargs
if "wl" in kwargs:
@@ -128,12 +141,11 @@ class QConversion(object):
self._area_init = False
self._area_detrotaxis_set = False
-
- def _set_energy(self,energy):
+ def _set_energy(self, energy):
self._en = utilities.energy(energy)
- self._wl = utilities.lam2en(self._en)
+ self._wl = utilities.en2lam(self._en)
- def _set_wavelength(self,wl):
+ def _set_wavelength(self, wl):
self._wl = utilities.wavelength(wl)
self._en = utilities.lam2en(self._wl)
@@ -143,7 +155,7 @@ class QConversion(object):
def _get_wavelength(self):
return self._wl
- def _set_sampleAxis(self,sampleAxis):
+ def _set_sampleAxis(self, sampleAxis):
"""
property handler for _sampleAxis
checks if a syntactically correct list of sample circles is given
@@ -153,59 +165,71 @@ class QConversion(object):
sampleAxis: list or tuple of sample circles, e.g. ['x+','z+']
"""
- if isinstance(sampleAxis,(basestring,list,tuple)):
- if isinstance(sampleAxis,basestring):
+ if isinstance(sampleAxis, (basestring, list, tuple)):
+ if isinstance(sampleAxis, basestring):
sAxis = list([sampleAxis])
else:
sAxis = list(sampleAxis)
for circ in sAxis:
- if not isinstance(circ,basestring) or len(circ)!=2:
- raise InputError("QConversion: incorrect sample circle type or syntax (%s)" %repr(circ))
+ if not isinstance(circ, basestring) or len(circ) != 2:
+ raise InputError("QConversion: incorrect sample circle "
+ "type or syntax (%s)" % repr(circ))
if not circleSyntaxSample.search(circ):
- raise InputError("QConversion: incorrect sample circle syntax (%s)" %circ)
- if circ[0]=='k': # determine kappa rotation axis
+ raise InputError("QConversion: incorrect sample circle "
+ "syntax (%s)" % circ)
+ if circ[0] == 'k': # determine kappa rotation axis
# determine reference direction
if config.KAPPA_PLANE[0] == 'x':
- self._kappa_dir = numpy.array((1.,0,0))
+ self._kappa_dir = numpy.array((1., 0, 0))
# turn reference direction
- if config.KAPPA_PLANE[1] =='y':
- self._kappa_dir = math.ZRotation(config.KAPPA_ANGLE)(self._kappa_dir)
+ if config.KAPPA_PLANE[1] == 'y':
+ self._kappa_dir = math.ZRotation(
+ config.KAPPA_ANGLE)(self._kappa_dir)
elif config.KAPPA_PLANE[1] == 'z':
- self._kappa_dir = math.YRotation(-config.KAPPA_ANGLE)(self._kappa_dir)
+ self._kappa_dir = math.YRotation(
+ -config.KAPPA_ANGLE)(self._kappa_dir)
else:
- raise TypeError("Qconverision init: invalid kappa_plane in config!")
+ raise TypeError("Qconverision init: invalid "
+ "kappa_plane in config!")
elif config.KAPPA_PLANE[0] == 'y':
- self._kappa_dir = numpy.array((0,1.,0))
+ self._kappa_dir = numpy.array((0, 1., 0))
# turn reference direction
- if config.KAPPA_PLANE[1] =='z':
- self._kappa_dir = math.XRotation(config.KAPPA_ANGLE)(self._kappa_dir)
+ if config.KAPPA_PLANE[1] == 'z':
+ self._kappa_dir = math.XRotation(
+ config.KAPPA_ANGLE)(self._kappa_dir)
elif config.KAPPA_PLANE[1] == 'x':
- self._kappa_dir = math.ZRotation(-config.KAPPA_ANGLE)(self._kappa_dir)
+ self._kappa_dir = math.ZRotation(
+ -config.KAPPA_ANGLE)(self._kappa_dir)
else:
- raise TypeError("Qconverision init: invalid kappa_plane in config!")
+ raise TypeError("Qconverision init: invalid "
+ "kappa_plane in config!")
elif config.KAPPA_PLANE[0] == 'z':
- self._kappa_dir = numpy.array((0,0,1.))
+ self._kappa_dir = numpy.array((0, 0, 1.))
# turn reference direction
- if config.KAPPA_PLANE[1] =='x':
- self._kappa_dir = math.YRotation(config.KAPPA_ANGLE)(self._kappa_dir)
+ if config.KAPPA_PLANE[1] == 'x':
+ self._kappa_dir = math.YRotation(
+ config.KAPPA_ANGLE)(self._kappa_dir)
elif config.KAPPA_PLANE[1] == 'y':
- self._kappa_dir = math.XRotation(-config.KAPPA_ANGLE)(self._kappa_dir)
+ self._kappa_dir = math.XRotation(
+ -config.KAPPA_ANGLE)(self._kappa_dir)
else:
- raise TypeError("Qconverision init: invalid kappa_plane in config!")
+ raise TypeError("Qconverision init: invalid "
+ "kappa_plane in config!")
else:
- raise TypeError("Qconverision init: invalid kappa_plane in config!")
+ raise TypeError("Qconverision init: invalid "
+ "kappa_plane in config!")
# rotation sense
- if circ[1]=='-':
+ if circ[1] == '-':
self._kappa_dir = -self._kappa_dir
- self._kappa_dir = numpy.require(self._kappa_dir,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
-
if config.VERBOSITY >= config.DEBUG:
- print("XU.QConversion: kappa_dir: (%5.3f %5.3f %5.3f)" % tuple(self._kappa_dir))
+ print("XU.QConversion: kappa_dir: (%5.3f %5.3f %5.3f)"
+ % tuple(self._kappa_dir))
else:
- raise TypeError("Qconversion error: invalid type for sampleAxis, must be str, list, or tuple")
+ raise TypeError("Qconversion error: invalid type for sampleAxis, "
+ "must be str, list, or tuple")
self._sampleAxis = sAxis
self._sampleAxis_str = ''
for circ in self._sampleAxis:
@@ -221,7 +245,7 @@ class QConversion(object):
"""
return self._sampleAxis
- def _set_detectorAxis(self,detectorAxis,detrot=False):
+ def _set_detectorAxis(self, detectorAxis, detrot=False):
"""
property handler for _detectorAxis_
checks if a syntactically correct list of detector circles is given
@@ -229,21 +253,25 @@ class QConversion(object):
Parameter
---------
detectorAxis: list or tuple of detector circles, e.g. ['x+']
- detrot: flag to tell that the detector rotation is going to be added
- (used internally to avoid double adding of detector rotation axis)
+ detrot: flag to tell that the detector rotation is going to
+ be added (used internally to avoid double adding of
+ detector rotation axis)
"""
- if isinstance(detectorAxis,(basestring,list,tuple)):
- if isinstance(detectorAxis,basestring):
+ if isinstance(detectorAxis, (basestring, list, tuple)):
+ if isinstance(detectorAxis, basestring):
dAxis = list([detectorAxis])
else:
dAxis = list(detectorAxis)
for circ in dAxis:
- if not isinstance(circ,basestring) or len(circ)!=2:
- raise InputError("QConversion: incorrect detector circle type or syntax (%s)" %repr(circ))
+ if not isinstance(circ, basestring) or len(circ) != 2:
+ raise InputError("QConversion: incorrect detector circle "
+ "type or syntax (%s)" % repr(circ))
if not circleSyntax.search(circ):
- raise InputError("QConversion: incorrect detector circle syntax (%s)" %circ)
+ raise InputError("QConversion: incorrect detector circle "
+ "syntax (%s)" % circ)
else:
- raise TypeError("Qconversion error: invalid type for detectorAxis, must be str, list or tuple")
+ raise TypeError("Qconversion error: invalid type for "
+ "detectorAxis, must be str, list or tuple")
self._detectorAxis = dAxis
self._detectorAxis_str = ''
for circ in self._detectorAxis:
@@ -266,58 +294,158 @@ class QConversion(object):
def _get_UB(self):
return self._UB
- def _set_UB(self,UB):
+ def _set_UB(self, UB):
"""
set the orientation matrix used in the Qconversion
needs to be (3,3) matrix
"""
tmp = numpy.array(UB)
- if tmp.shape==(3,3):
- self._UB = numpy.require(tmp,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+ if tmp.shape != (3, 3):
+ raise InputError("QConversion: incorrect shape of UB matrix "
+ "(shape: %s)" % str(tmp.shape))
else:
- raise InputError("QConversion: incorrect shape of UB matrix (shape: %s)" %str(tmp.shape))
-
+ self._UB = tmp
- energy = property(_get_energy,_set_energy)
- wavelength = property(_get_wavelength,_set_wavelength)
- sampleAxis = property(_get_sampleAxis,_set_sampleAxis)
- detectorAxis = property(_get_detectorAxis,_set_detectorAxis)
- UB = property(_get_UB,_set_UB)
+ energy = property(_get_energy, _set_energy)
+ wavelength = property(_get_wavelength, _set_wavelength)
+ sampleAxis = property(_get_sampleAxis, _set_sampleAxis)
+ detectorAxis = property(_get_detectorAxis, _set_detectorAxis)
+ UB = property(_get_UB, _set_UB)
def __str__(self):
- pstr = 'QConversion geometry \n'
+ pstr = 'QConversion geometry \n'
pstr += '---------------------------\n'
- pstr += 'sample geometry(%d): ' %len(self._sampleAxis) + self._sampleAxis_str + '\n'
+ pstr += 'sample geometry(%d): ' % len(self._sampleAxis) + \
+ self._sampleAxis_str + '\n'
if self._sampleAxis_str.find('k') != -1:
- pstr += 'kappa rotation axis (%5.3f %5.3f %5.3f)\n' % tuple(self._kappa_dir)
- pstr += 'detector geometry(%d): ' %len(self._detectorAxis) + self._detectorAxis_str + '\n'
- pstr += 'primary beam direction: (%5.2f %5.2f %5.2f) \n' %(self.r_i[0],self.r_i[1],self.r_i[2])
+ pstr += ('kappa rotation axis (%5.3f %5.3f %5.3f)\n'
+ % tuple(self._kappa_dir))
+ pstr += 'detector geometry(%d): ' % len(self._detectorAxis) + \
+ self._detectorAxis_str + '\n'
+ pstr += ('primary beam direction: (%5.2f %5.2f %5.2f) \n'
+ % (self.r_i[0], self.r_i[1], self.r_i[2]))
if self._linear_init:
pstr += '\n linear detector initialized:\n'
- pstr += 'linear detector mount direction: ' + self._linear_detdir + '\n'
- pstr += 'number of channels/center channel: %d/%d\n' %(self._linear_Nch,self._linear_cch)
- pstr += 'distance to center of rotation/pixel width: %10.4g/%10.4g \n' %(self._linear_distance,self._linear_pixwidth)
- chpdeg = 2*self._linear_distance/self._linear_pixwidth*numpy.tan(numpy.radians(0.5))
- pstr += 'corresponds to channel per degree: %8.2f\n' %(chpdeg)
+ pstr += 'linear detector mount direction: ' + \
+ self._linear_detdir + '\n'
+ pstr += ('number of channels/center channel: %d/%d\n'
+ % (self._linear_Nch, self._linear_cch))
+ pstr += ('distance to center of rotation/pixel width: '
+ '%10.4g/%10.4g\n'
+ % (self._linear_distance, self._linear_pixwidth))
+ chpdeg = 2 * self._linear_distance / \
+ self._linear_pixwidth * numpy.tan(numpy.radians(0.5))
+ pstr += 'corresponds to channel per degree: %8.2f\n' % (chpdeg)
if self._area_init:
pstr += '\n area detector initialized:\n'
- pstr += 'area detector mount directions: %s/%s\n' %(self._area_detdir1,self._area_detdir2)
- pstr += 'number of channels/center channels: (%d,%d) / (%d,%d)\n' %(self._area_Nch1,self._area_Nch2,self._area_cch1,self._area_cch2)
- pstr += 'distance to center of rotation/pixel width: %10.4g/ (%10.4g,%10.4g) \n' %(self._area_distance,self._area_pwidth1,self._area_pwidth2)
- chpdeg1 = 2*self._area_distance/self._area_pwidth1*numpy.tan(numpy.radians(0.5))
- chpdeg2 = 2*self._area_distance/self._area_pwidth2*numpy.tan(numpy.radians(0.5))
- pstr += 'corresponds to channel per degree: (%8.2f,%8.2f)\n' %(chpdeg1,chpdeg2)
+ pstr += 'area detector mount directions: %s/%s\n' % (
+ self._area_detdir1, self._area_detdir2)
+ pstr += ('number of channels/center channels: (%d,%d) / (%d,%d)\n'
+ % (self._area_Nch1, self._area_Nch2,
+ self._area_cch1, self._area_cch2))
+ pstr += ('distance to center of rotation/pixel width: '
+ '%10.4g/ (%10.4g,%10.4g) \n'
+ % (self._area_distance, self._area_pwidth1,
+ self._area_pwidth2))
+ chpdeg1 = 2 * self._area_distance / \
+ self._area_pwidth1 * numpy.tan(numpy.radians(0.5))
+ chpdeg2 = 2 * self._area_distance / \
+ self._area_pwidth2 * numpy.tan(numpy.radians(0.5))
+ pstr += 'corresponds to channel per degree: (%8.2f,%8.2f)\n' % (
+ chpdeg1, chpdeg2)
return pstr
- def __call__(self,*args,**kwargs):
+ def _checkInput(self, *args):
+ """
+ helper function to check that the arguments given to the QConversion
+ routines have the correct shape. It determines the number of points in
+ the input from the longest array/list given and checks that only inputs
+ combatible with this length are given
+
+ Parameters
+ ----------
+ *args: arguments from the QConversion routine (sample and detector
+ angles)
+
+ Returns
+ -------
+ Npoints: integer to tell the number of points given
+ """
+ np = 1
+ for a in args:
+ # optain size of input
+ if isinstance(a, numpy.ndarray):
+ anp = a.size
+ elif isinstance(a, (list, tuple)):
+ anp = len(a)
+ elif numpy.isscalar(a):
+ anp = 1
+ else:
+ raise TypeError('QConversion: Input argument #%d has an '
+ 'invalid type.' % args.index(a))
+ # check if the input field is valid
+ if anp > 1 and np == 1:
+ np = anp
+ elif anp > 1 and np != anp:
+ raise InputError('QConversion: Several input-arrays arguments '
+ 'with different shape are an invalid input!')
+
+ return np
+
+ def _reshapeInput(self, npoints, delta, *args):
+ """
+ helper function to reshape the input of arguments to
+ (len(args),npoints) The input arguments must be either scalars or are
+ of length npoints.
+
+ Parameters
+ ----------
+ npoints: length of the input arrays
+ delta: value to substract from the input arguments as array with
+ len(args)
+ *args: input arrays and scalars
+
+ Returns
+ -------
+ inarr: numpy.ndarray of shape (len(args),npoints) with the input
+ arguments
+ retshape: shape of return values
+ """
+
+ inarr = numpy.empty((len(args), npoints), dtype=numpy.double)
+ retshape = (npoints,) # default value
+
+ for i in range(len(args)):
+ arg = args[i]
+ if not isinstance(
+ arg,
+ (numbers.Number,
+ list,
+ tuple,
+ numpy.ndarray)):
+ raise TypeError("QConversion: invalid type for one of the "
+ "sample coordinates, must be scalar, list or "
+ "array")
+ elif isinstance(arg, numbers.Number):
+ arg = numpy.ones(npoints, dtype=numpy.double) * arg
+ elif isinstance(arg, (list, tuple)):
+ arg = numpy.array(arg, dtype=numpy.double)
+ else: # determine return value shape
+ retshape = arg.shape
+ arg = arg - delta[i]
+ inarr[i, :] = numpy.ravel(arg)
+
+ return inarr, retshape
+
+ def __call__(self, *args, **kwargs):
"""
wrapper function for point(...)
"""
- return self.point(*args,**kwargs)
+ return self.point(*args, **kwargs)
- def point(self,*args,**kwargs):
+ def point(self, *args, **kwargs):
"""
angular to momentum space conversion for a point detector
located in direction of self.r_i when detector angles are zero
@@ -325,9 +453,12 @@ class QConversion(object):
Parameters
----------
*args: sample and detector angles as numpy array, lists
- or Scalars in total len(self.sampleAxis)+len(detectorAxis)
- must be given, always starting with the outer most circle.
- all arguments must have the same shape or length
+ or Scalars in total
+ len(self.sampleAxis)+len(detectorAxis) must be given,
+ always starting with the outer most circle. all
+ arguments must have the same shape or length but can
+ be mixed with Scalars (i.e. if an angle is always the
+ same it can be given only once instead of an array)
sAngles: sample circle angles, number of arguments must
correspond to len(self.sampleAxis)
@@ -339,12 +470,14 @@ class QConversion(object):
misalignment delta must be an numpy array or list
of len(*args)
used angles are than *args - delta
- UB: matrix for conversion from (hkl) coordinates to Q of sample
- used to determine not Q but (hkl)
- (default: self.UB)
+ UB: matrix for conversion from (hkl) coordinates to Q of
+ sample used to determine not Q but (hkl) (default:
+ self.UB)
wl: x-ray wavelength in angstroem (default: self._wl)
deg: flag to tell if angles are passed as degree
(default: True)
+ sampledis: sample displacement vector in relative units of the
+ detector distance (default: (0,0,0))
Returns
-------
@@ -353,13 +486,18 @@ class QConversion(object):
"""
for k in kwargs.keys():
- if k not in ['wl','deg','UB','delta']:
- raise Exception("unknown keyword argument given: allowed are 'delta': angle offsets, 'wl': x-ray wavelength, 'UB': orientation/orthonormalization matrix, 'deg': flag to tell if angles are in degrees")
-
+ if k not in ['wl', 'deg', 'UB', 'delta', 'sampledis']:
+ raise Exception("unknown keyword argument given: allowed are"
+ "'delta': angle offsets, "
+ "'wl': x-ray wavelength, "
+ "'UB': orientation/orthonormalization matrix, "
+ "'deg': True if angles are in degrees, "
+ "'sampledis': sample displacement vector")
+
Ns = len(self.sampleAxis)
Nd = len(self.detectorAxis)
if self._area_detrotaxis_set:
- Nd-=1 # do not consider detector rotation for point detector
+ Nd -= 1 # do not consider detector rotation for point detector
Ncirc = Ns + Nd
# kwargs
@@ -374,9 +512,10 @@ class QConversion(object):
deg = True
if 'delta' in kwargs:
- delta = numpy.array(kwargs['delta'],dtype=numpy.double)
+ delta = numpy.array(kwargs['delta'], dtype=numpy.double)
if delta.size != Ncirc:
- raise InputError("QConversion: keyword argument delta does not have an appropriate shape")
+ raise InputError("QConversion: keyword argument delta does "
+ "not have an appropriate shape")
else:
delta = numpy.zeros(Ncirc)
@@ -384,75 +523,65 @@ class QConversion(object):
UB = numpy.array(kwargs['UB'])
else:
UB = self.UB
- UB = numpy.require(UB,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+
+ if 'sampledis' in kwargs:
+ sd = numpy.array(kwargs['sampledis'])
+ else:
+ sd = numpy.zeros(3)
# prepare angular arrays from *args
# need one sample angle and one detector angle array
if len(args) != Ncirc:
- raise InputError("QConversion: wrong amount (%d) of arguments given, \
- number of arguments should be %d" %(len(args),Ncirc))
+ raise InputError("QConversion: wrong amount (%d) of arguments "
+ "given, number of arguments should be %d"
+ % (len(args), Ncirc))
- try: Npoints = len(args[0])
- except (TypeError,IndexError): Npoints = 1
+ # determine the number of points
+ Npoints = self._checkInput(*args)
- sAngles = numpy.array((),dtype=numpy.double)
- for i in range(Ns):
- arg = args[i]
- if not isinstance(arg,(numpy.ScalarType,list,numpy.ndarray)):
- raise TypeError("QConversion: invalid type for one of the sample coordinates, must be scalar, list or array")
- elif isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
- arg = arg - delta[i]
- sAngles = numpy.concatenate((sAngles,arg))
+ # reshape/recast input arguments for sample and detector angles
+ sAngles, retshape = self._reshapeInput(Npoints, delta[:Ns], *args[:Ns])
+ dAngles = self._reshapeInput(Npoints, delta[Ns:], *args[Ns:])[0]
- dAngles = numpy.array((),dtype=numpy.double)
- for i in range(Ns,Ncirc):
- arg = args[i]
- if not isinstance(arg,(numpy.ScalarType,list,numpy.ndarray)):
- raise TypeError("QConversion: invalid type for one of the detector coordinates, must be scalar, list or array")
- elif isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
- arg = arg - delta[i]
- dAngles = numpy.concatenate((dAngles,arg))
-
- sAngles.shape = (Ns,Npoints)
sAngles = sAngles.transpose()
- dAngles.shape = (Nd,Npoints)
dAngles = dAngles.transpose()
if deg:
sAngles = numpy.radians(sAngles)
dAngles = numpy.radians(dAngles)
- sAngles = numpy.require(sAngles,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
- dAngles = numpy.require(dAngles,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
-
- sAxis=self._sampleAxis_str
- dAxis=self._detectorAxis_str
+ sAxis = self._sampleAxis_str
+ dAxis = self._detectorAxis_str
if self._area_detrotaxis_set:
- dAxis=self._detectorAxis_str[:-2] # do not consider detector rotation for point detector
+ # do not consider detector rotation for point detector
+ dAxis = self._detectorAxis_str[:-2]
else:
- dAxis=self._detectorAxis_str
-
+ dAxis = self._detectorAxis_str
if config.VERBOSITY >= config.DEBUG:
- print("XU.QConversion: Ns, Nd: %d %d" % (Ns,Nd))
- print("XU.QConversion: sAngles / dAngles %s / %s" %(str(sAngles),str(dAngles)))
+ print("XU.QConversion: Ns, Nd: %d %d" % (Ns, Nd))
+ print("XU.QConversion: sAngles / dAngles %s / %s"
+ % (str(sAngles), str(dAngles)))
- qpos = cxrayutilities.ang2q_conversion(sAngles, dAngles, self.r_i,sAxis, dAxis, self._kappa_dir,
- UB, wl, config.NTHREADS)
+ if numpy.any(sd):
+ qpos = cxrayutilities.ang2q_conversion_sd(
+ sAngles, dAngles, self.r_i, sAxis, dAxis,
+ self._kappa_dir, UB, sd, wl, config.NTHREADS)
+ else:
+ qpos = cxrayutilities.ang2q_conversion(
+ sAngles, dAngles, self.r_i, sAxis, dAxis,
+ self._kappa_dir, UB, wl, config.NTHREADS)
- if Npoints==1:
- return ( qpos[0,0], qpos[0,1], qpos[0,2] )
+ if Npoints == 1:
+ return (qpos[0, 0], qpos[0, 1], qpos[0, 2])
else:
- return qpos[:,0],qpos[:,1],qpos[:,2]
+ return numpy.reshape(qpos[:, 0], retshape),\
+ numpy.reshape(qpos[:, 1], retshape),\
+ numpy.reshape(qpos[:, 2], retshape)
- def init_linear(self,detectorDir,cch,Nchannel,distance=None,pixelwidth=None,chpdeg=None,tilt=0,**kwargs):
+ def init_linear(self, detectorDir, cch, Nchannel, distance=None,
+ pixelwidth=None, chpdeg=None, tilt=0, **kwargs):
"""
initialization routine for linear detectors
detector direction as well as distance and pixel size or
@@ -460,55 +589,67 @@ class QConversion(object):
Parameters
----------
- detectorDir: direction of the detector (along the pixel array); e.g. 'z+'
- cch: center channel, in direction of self.r_i at zero detectorAngles
+ detectorDir: direction of the detector (along the pixel array);
+ e.g. 'z+'
+ cch: center channel, in direction of self.r_i at zero
+ detectorAngles
Nchannel: total number of detector channels
distance: distance of center channel from center of rotation
pixelwidth: width of one pixel (same unit as distance)
- chpdeg: channels per degree (only absolute value is relevant) sign
- determined through detectorDir
+ chpdeg: channels per degree (only absolute value is relevant)
+ sign determined through detectorDir
- !! Either distance and pixelwidth or chpdeg must be given !!
- tilt: tilt of the detector axis from the detectorDir (in degree)
+ !! Either distance and pixelwidth or chpdeg must be
+ given !!
+ tilt: tilt of the detector axis from the detectorDir (in
+ degree)
Note: the channel numbers run from 0 .. Nchannel-1
-
+
**kwargs: optional keyword arguments
- Nav: number of channels to average to reduce data size (default: 1)
- roi: region of interest for the detector pixels; e.g. [100,900]
+ Nav: number of channels to average to reduce data size
+ (default: 1)
+ roi: region of interest for the detector pixels; e.g.
+ [100,900]
"""
for k in kwargs.keys():
- if k not in ['Nav','roi']:
- raise Exception("unknown keyword argument given: allowed are 'Nav': number of channels for block-average, 'roi': region of interest")
-
+ if k not in ['Nav', 'roi']:
+ raise Exception("unknown keyword argument given: allowed are "
+ "'Nav': number of channels for block-average, "
+ "'roi': region of interest")
+
# detectorDir
- if not isinstance(detectorDir,basestring) or len(detectorDir)!=2:
- raise InputError("QConversion: incorrect detector direction type or syntax (%s)" %repr(detectorDir))
+ if not isinstance(detectorDir, basestring) or len(detectorDir) != 2:
+ raise InputError("QConversion: incorrect detector direction type "
+ "or syntax (%s)" % repr(detectorDir))
if not circleSyntax.search(detectorDir):
- raise InputError("QConversion: incorrect detector direction syntax (%s)" %detectorDir)
+ raise InputError("QConversion: incorrect detector direction "
+ "syntax (%s)" % detectorDir)
self._linear_detdir = detectorDir
self._linear_Nch = int(Nchannel)
self._linear_cch = float(cch)
self._linear_tilt = numpy.radians(tilt)
- if distance!=None and pixelwidth!=None:
+ if distance is not None and pixelwidth is not None:
self._linear_distance = 1.0
- self._linear_pixwidth = float(pixelwidth)/float(distance)
- elif chpdeg!=None:
+ self._linear_pixwidth = float(pixelwidth) / float(distance)
+ elif chpdeg is not None:
self._linear_distance = 1.0
- self._linear_pixwidth = 2*self._linear_distance/numpy.abs(float(chpdeg))*numpy.tan(numpy.radians(0.5))
+ self._linear_pixwidth = 2 * self._linear_distance / \
+ numpy.abs(float(chpdeg)) * numpy.tan(numpy.radians(0.5))
else:
# not all needed values were given
- raise InputError("QConversion: not all mandatory arguments were given -> read API doc, need distance and pixelwidth or chpdeg")
-
+ raise InputError("QConversion: not all mandatory arguments were "
+ "given -> read API doc, need distance and "
+ "pixelwidth or chpdeg")
# kwargs
if 'roi' in kwargs:
self._linear_roi = kwargs['roi']
else:
- self._linear_roi = [0,self._linear_Nch]
+ self._linear_roi = [0, self._linear_Nch]
if 'Nav' in kwargs:
self._linear_nav = kwargs['Nav']
else:
@@ -516,50 +657,68 @@ class QConversion(object):
self._linear_init = True
- def linear(self,*args,**kwargs):
+ def linear(self, *args, **kwargs):
"""
angular to momentum space conversion for a linear detector
the cch of the detector must be in direction of self.r_i when
detector angles are zero
- the detector geometry must be initialized by the init_linear(...) routine
+ the detector geometry must be initialized by the init_linear(...)
+ routine
Parameters
----------
- *args: sample and detector angles as numpy array, lists or Scalars
- in total len(self.sampleAxis)+len(detectorAxis) must be given
- always starting with the outer most circle
- all arguments must have the same shape or length
-
- sAngles: sample circle angles, number of arguments must correspond to
- len(self.sampleAxis)
- dAngles: detector circle angles, number of arguments must correspond to
- len(self.detectorAxis)
+ *args: sample and detector angles as numpy array, lists or
+ Scalars in total len(self.sampleAxis)+len(detectorAxis)
+ must be given, always starting with the outer most
+ circle. all arguments must have the same shape or
+ length but can be mixed with Scalars (i.e. if an angle
+ is always the same it can be given only once instead of
+ an array)
+
+ sAngles: sample circle angles, number of arguments must
+ correspond to len(self.sampleAxis)
+ dAngles: detector circle angles, number of arguments must
+ correspond to len(self.detectorAxis)
**kwargs: possible keyword arguments
- delta: giving delta angles to correct the given ones for misalignment
- delta must be an numpy array or list of len(*args)
- used angles are than *args - delta
- UB: matrix for conversion from (hkl) coordinates to Q of sample
- used to determine not Q but (hkl)
- (default: self.UB)
- Nav: number of channels to average to reduce data size (default: self._linear_nav)
- roi: region of interest for the detector pixels; e.g. [100,900] (default: self._linear_roi)
+ delta: giving delta angles to correct the given ones for
+ misalignment delta must be an numpy array or list of
+ len(*args) used angles are than *args - delta
+ UB: matrix for conversion from (hkl) coordinates to Q of
+ sample used to determine not Q but (hkl) (default:
+ self.UB)
+ Nav: number of channels to average to reduce data size
+ (default: self._linear_nav)
+ roi: region of interest for the detector pixels; e.g.
+ [100,900] (default: self._linear_roi)
wl: x-ray wavelength in angstroem (default: self._wl)
- deg: flag to tell if angles are passed as degree (default: True)
+ deg: flag to tell if angles are passed as degree (default:
+ True)
+ sampledis: sample displacement vector in same units as the
+ detector distance (default: (0,0,0))
Returns
-------
- reciprocal space position of all detector pixels in a numpy.ndarray of shape
- ( (*)*(self._linear_roi[1]-self._linear_roi[0]+1) , 3 )
+ reciprocal space position of all detector pixels in a numpy.ndarray of
+ shape ( (*)*(self._linear_roi[1]-self._linear_roi[0]+1) , 3 )
"""
if not self._linear_init:
- raise Exception("QConversion: linear detector not initialized -> call Ang2Q.init_linear(...)")
-
+ raise Exception("QConversion: linear detector not initialized -> "
+ "call Ang2Q.init_linear(...)")
+
for k in kwargs.keys():
- if k not in ['wl','deg','UB','delta','Nav','roi']:
- raise Exception("unknown keyword argument given: allowed are 'delta': angle offsets, 'wl': x-ray wavelength, 'UB': orientation/orthonormalization matrix, 'deg': flag to tell if angles are in degrees, 'Nav': number of channels for block-averaging, 'roi': region of interest")
+ if k not in ['wl', 'deg', 'UB', 'delta', 'Nav', 'roi',
+ 'sampledis']:
+ raise Exception("unknown keyword argument given: allowed are "
+ "'delta': angle offsets, "
+ "'wl': x-ray wavelength, "
+ "'UB': orientation/orthonormalization matrix, "
+ "'deg': True if angles are in degrees, "
+ "'Nav': number of channels for block-average, "
+ "'roi': region of interest, "
+ "'sampledis': sample displacement vector")
Ns = len(self.sampleAxis)
Nd = len(self.detectorAxis)
@@ -587,9 +746,10 @@ class QConversion(object):
oroi = self._linear_roi
if 'delta' in kwargs:
- delta = numpy.array(kwargs['delta'],dtype=numpy.double)
+ delta = numpy.array(kwargs['delta'], dtype=numpy.double)
if delta.size != Ncirc:
- raise InputError("QConversion: keyword argument delta does not have an appropriate shape")
+ raise InputError("QConversion: keyword argument delta does "
+ "not have an appropriate shape")
else:
delta = numpy.zeros(Ncirc)
@@ -597,79 +757,67 @@ class QConversion(object):
UB = numpy.array(kwargs['UB'])
else:
UB = self.UB
- UB = numpy.require(UB,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+ if 'sampledis' in kwargs:
+ sd = numpy.array(kwargs['sampledis'])
+ else:
+ sd = numpy.zeros(3)
# prepare angular arrays from *args
# need one sample angle and one detector angle array
if len(args) != Ncirc:
- raise InputError("QConversion: wrong amount (%d) of arguments given, \
- number of arguments should be %d" %(len(args),Ncirc))
+ raise InputError("QConversion: wrong amount (%d) of arguments "
+ "given, number of arguments should be %d"
+ % (len(args), Ncirc))
- try: Npoints = len(args[0])
- except (TypeError,IndexError): Npoints = 1
+ # determine the number of points
+ Npoints = self._checkInput(*args)
- sAngles = numpy.array((),dtype=numpy.double)
- for i in range(Ns):
- arg = args[i]
- if not isinstance(arg,(numpy.ScalarType,list,numpy.ndarray)):
- raise TypeError("QConversion: invalid type for one of the sample coordinates, must be scalar, list or array")
- elif isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
- arg = arg - delta[i]
- sAngles = numpy.concatenate((sAngles,arg))
-
- dAngles = numpy.array((),dtype=numpy.double)
- for i in range(Ns,Ncirc):
- arg = args[i]
- if not isinstance(arg,(numpy.ScalarType,list,numpy.ndarray)):
- raise TypeError("QConversion: invalid type for one of the detector coordinates, must be scalar, list or array")
- elif isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
- arg = arg - delta[i]
- dAngles = numpy.concatenate((dAngles,arg))
+ # reshape/recast input arguments for sample and detector angles
+ sAngles, retshape = self._reshapeInput(Npoints, delta[:Ns], *args[:Ns])
+ dAngles, _dummy = self._reshapeInput(Npoints, delta[Ns:], *args[Ns:])
- sAngles.shape = (Ns,Npoints)
sAngles = sAngles.transpose()
- dAngles.shape = (Nd,Npoints)
dAngles = dAngles.transpose()
if deg:
sAngles = numpy.radians(sAngles)
dAngles = numpy.radians(dAngles)
- # check correct array type for passing to C subprogram
- sAngles = numpy.require(sAngles,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
- dAngles = numpy.require(dAngles,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
-
- # initialize psd geometry to for C subprogram (include Nav and roi possibility)
- cch = self._linear_cch/float(nav)
- pwidth = self._linear_pixwidth*nav
- #roi = numpy.ceil(numpy.array(roi)/float(nav)).astype(numpy.int32)
+ # initialize psd geometry to for C subprogram (include Nav and roi
+ # possibility)
+ cch = self._linear_cch / float(nav)
+ pwidth = self._linear_pixwidth * nav
+ # roi = numpy.ceil(numpy.array(roi)/float(nav)).astype(numpy.int32)
roi = numpy.array(oroi)
- roi[0] = numpy.floor(oroi[0]/float(nav))
- roi[1] = numpy.ceil((oroi[1]-oroi[0])/float(nav)) + roi[0]
+ roi[0] = numpy.floor(oroi[0] / float(nav))
+ roi[1] = numpy.ceil((oroi[1] - oroi[0]) / float(nav)) + roi[0]
roi = roi.astype(numpy.int32)
- sAxis=self._sampleAxis_str
- dAxis=self._detectorAxis_str
+ sAxis = self._sampleAxis_str
+ dAxis = self._detectorAxis_str
- qpos = cxrayutilities.ang2q_conversion_linear(sAngles, dAngles, self.r_i, sAxis, dAxis, self._kappa_dir,
- cch, pwidth, roi, self._linear_detdir, self._linear_tilt, UB, wl, config.NTHREADS)
+ if numpy.any(sd):
+ qpos = cxrayutilities.ang2q_conversion_linear_sd(
+ sAngles, dAngles, self.r_i, sAxis, dAxis, self._kappa_dir,
+ cch, pwidth, roi, self._linear_detdir, self._linear_tilt,
+ UB, sd, wl, config.NTHREADS)
+ else:
+ qpos = cxrayutilities.ang2q_conversion_linear(
+ sAngles, dAngles, self.r_i, sAxis, dAxis, self._kappa_dir,
+ cch, pwidth, roi, self._linear_detdir, self._linear_tilt,
+ UB, wl, config.NTHREADS)
- #reshape output
- if Npoints==1:
- qpos.shape = (Npoints*(roi[1]-roi[0]),3)
- return qpos[:,0],qpos[:,1],qpos[:,2]
+ # reshape output
+ if Npoints == 1:
+ qpos.shape = (Npoints * (roi[1] - roi[0]), 3)
+ return qpos[:, 0], qpos[:, 1], qpos[:, 2]
else:
- qpos.shape = (Npoints,(roi[1]-roi[0]),3)
- return qpos[:,:,0],qpos[:,:,1],qpos[:,:,2]
+ qpos.shape = (Npoints, (roi[1] - roi[0]), 3)
+ return qpos[:, :, 0], qpos[:, :, 1], qpos[:, :, 2]
- def init_area(self,detectorDir1,detectorDir2,cch1,cch2,Nch1,Nch2,distance=None,
- pwidth1=None,pwidth2=None,chpdeg1=None,chpdeg2=None,detrot=0, tiltazimuth=0, tilt=0, **kwargs):
+ def init_area(self, detectorDir1, detectorDir2, cch1, cch2, Nch1, Nch2,
+ distance=None, pwidth1=None, pwidth2=None, chpdeg1=None,
+ chpdeg2=None, detrot=0, tiltazimuth=0, tilt=0, **kwargs):
"""
initialization routine for area detectors
detector direction as well as distance and pixel size or
@@ -678,44 +826,57 @@ class QConversion(object):
Parameters
----------
- detectorDir1: direction of the detector (along the pixel direction 1);
- e.g. 'z+' means higher pixel numbers at larger z positions
- detectorDir2: direction of the detector (along the pixel direction 2); e.g. 'x+'
- cch1,2: center pixel, in direction of self.r_i at zero detectorAngles
+ detectorDir1: direction of the detector (along the pixel
+ direction 1); e.g. 'z+' means higher pixel numbers at
+ larger z positions
+ detectorDir2: direction of the detector (along the pixel
+ direction 2); e.g. 'x+'
+ cch1,2: center pixel, in direction of self.r_i at zero
+ detectorAngles
Nch1: number of detector pixels along direction 1
Nch2: number of detector pixels along direction 2
distance: distance of center pixel from center of rotation
pwidth1,2: width of one pixel (same unit as distance)
- chpdeg1,2: channels per degree (only absolute value is relevant) sign
- determined through detectorDir1,2
- detrot: angle of the detector rotation around primary beam direction (used to correct misalignments)
- tiltazimuth: direction of the tilt vector in the detector plane (in degree)
- tilt: tilt of the detector plane around an axis normal to the direction
- given by the tiltazimuth
+ chpdeg1,2: channels per degree (only absolute value is relevant)
+ sign determined through detectorDir1,2
+ detrot: angle of the detector rotation around primary beam
+ direction (used to correct misalignments)
+ tiltazimuth: direction of the tilt vector in the detector plane
+ (in degree)
+ tilt: tilt of the detector plane around an axis normal to
+ the direction given by the tiltazimuth
Note: Either distance and pwidth1,2 or chpdeg1,2 must be given !!
Note: the channel numbers run from 0 .. NchX-1
-
+
**kwargs: optional keyword arguments
- Nav: number of channels to average to reduce data size (default: [1,1])
- roi: region of interest for the detector pixels; e.g. [100,900,200,800]
+ Nav: number of channels to average to reduce data size
+ (default: [1, 1])
+ roi: region of interest for the detector pixels; e.g.
+ [100, 900, 200, 800]
"""
for k in kwargs.keys():
- if k not in ['Nav','roi']:
- raise Exception("unknown keyword argument given: allowed are 'Nav': number of channels for block-average, 'roi': region of interest")
-
+ if k not in ['Nav', 'roi']:
+ raise Exception("unknown keyword argument given: allowed are "
+ "'Nav': number of channels for block-average, "
+ "'roi': region of interest")
+
# detectorDir
- if not isinstance(detectorDir1,basestring) or len(detectorDir1)!=2:
- raise InputError("QConversion: incorrect detector direction1 type or syntax (%s)" %repr(detectorDir1))
+ if not isinstance(detectorDir1, basestring) or len(detectorDir1) != 2:
+ raise InputError("QConversion: incorrect detector direction1 type "
+ "or syntax (%s)" % repr(detectorDir1))
if not circleSyntax.search(detectorDir1):
- raise InputError("QConversion: incorrect detector direction1 syntax (%s)" %detectorDir1)
+ raise InputError("QConversion: incorrect detector direction1 "
+ "syntax (%s)" % detectorDir1)
self._area_detdir1 = detectorDir1
- if not isinstance(detectorDir2,basestring) or len(detectorDir2)!=2:
- raise InputError("QConversion: incorrect detector direction2 type or syntax (%s)" %repr(detectorDir2))
+ if not isinstance(detectorDir2, basestring) or len(detectorDir2) != 2:
+ raise InputError("QConversion: incorrect detector direction2 type "
+ "or syntax (%s)" % repr(detectorDir2))
if not circleSyntax.search(detectorDir2):
- raise InputError("QConversion: incorrect detector direction2 syntax (%s)" %detectorDir2)
+ raise InputError("QConversion: incorrect detector direction2 "
+ "syntax (%s)" % detectorDir2)
self._area_detdir2 = detectorDir2
# other none keyword arguments
@@ -724,43 +885,52 @@ class QConversion(object):
self._area_cch1 = int(cch1)
self._area_cch2 = int(cch2)
- # if detector rotation is present add new motor to consider it in conversion
+ # if detector rotation is present add new motor to consider it in
+ # conversion
self._area_detrot = numpy.radians(detrot)
- if self._area_detrot !=0.:
+ if self._area_detrot != 0.:
if self._area_detrotaxis_set:
- self._set_detectorAxis(self._get_detectorAxis()[:-1] + [math.getSyntax(self.r_i)],detrot=True)
+ self._set_detectorAxis(
+ self._get_detectorAxis()[:-1] + [math.getSyntax(self.r_i)],
+ detrot=True)
else:
- self._set_detectorAxis(self._get_detectorAxis() + [math.getSyntax(self.r_i)],detrot=True)
+ self._set_detectorAxis(
+ self._get_detectorAxis() + [math.getSyntax(self.r_i)],
+ detrot=True)
self._area_tiltazimuth = numpy.radians(tiltazimuth)
self._area_tilt = numpy.radians(tilt)
# mandatory keyword arguments
- if distance!=None and pwidth1!=None and pwidth2!=None:
+ if (distance is not None and pwidth1 is not None and
+ pwidth2 is not None):
self._area_distance = float(distance)
self._area_pwidth1 = float(pwidth1)
self._area_pwidth2 = float(pwidth2)
- elif chpdeg1!=None and chpdeg2!=None:
+ elif chpdeg1 is not None and chpdeg2 is not None:
self._area_distance = 1.0
- self._area_pwidth1 = 2*self._area_distance/numpy.abs(float(chpdeg1))*numpy.tan(numpy.radians(0.5))
- self._area_pwidth2 = 2*self._area_distance/numpy.abs(float(chpdeg2))*numpy.tan(numpy.radians(0.5))
+ self._area_pwidth1 = 2 * self._area_distance / \
+ numpy.abs(float(chpdeg1)) * numpy.tan(numpy.radians(0.5))
+ self._area_pwidth2 = 2 * self._area_distance / \
+ numpy.abs(float(chpdeg2)) * numpy.tan(numpy.radians(0.5))
else:
# not all needed values were given
- raise InputError("Qconversion error: not all mandatory arguments were given -> read API doc")
+ raise InputError("Qconversion error: not all mandatory arguments "
+ "were given -> read API doc")
# kwargs
if 'roi' in kwargs:
self._area_roi = kwargs['roi']
else:
- self._area_roi = [0,self._area_Nch1,0,self._area_Nch2]
+ self._area_roi = [0, self._area_Nch1, 0, self._area_Nch2]
if 'Nav' in kwargs:
self._area_nav = kwargs['Nav']
else:
- self._area_nav = [1,1]
+ self._area_nav = [1, 1]
self._area_init = True
- def area(self,*args,**kwargs):
+ def area(self, *args, **kwargs):
"""
angular to momentum space conversion for a area detector
the center pixel defined by the init_area routine must be
@@ -770,48 +940,64 @@ class QConversion(object):
Parameters
----------
- *args: sample and detector angles as numpy array, lists or Scalars
- in total len(self.sampleAxis)+len(detectorAxis) must be given
- always starting with the outer most circle
- all arguments must have the same shape or length
-
- sAngles: sample circle angles, number of arguments must correspond to
- len(self.sampleAxis)
- dAngles: detector circle angles, number of arguments must correspond to
- len(self.detectorAxis)
+ *args: sample and detector angles as numpy array, lists or
+ Scalars in total len(self.sampleAxis)+len(detectorAxis)
+ must be given, always starting with the outer most
+ circle. all arguments must have the same shape or
+ length but can be mixed with Scalars (i.e. if an angle
+ is always the same it can be given only once instead of
+ an array)
+
+ sAngles: sample circle angles, number of arguments must
+ correspond to len(self.sampleAxis)
+ dAngles: detector circle angles, number of arguments must
+ correspond to len(self.detectorAxis)
**kwargs: possible keyword arguments
- delta: giving delta angles to correct the given ones for misalignment
- delta must be an numpy array or list of len(*args)
- used angles are than *args - delta
- UB: matrix for conversion from (hkl) coordinates to Q of sample
- used to determine not Q but (hkl)
- (default: self.UB)
- roi: region of interest for the detector pixels; e.g. [100,900,200,800]
- (default: self._area_roi)
- Nav: number of channels to average to reduce data size e.g. [2,2]
- (default: self._area_nav)
+ delta: giving delta angles to correct the given ones for
+ misalignment delta must be an numpy array or list of
+ len(*args). Used angles are than *args - delta
+ UB: matrix for conversion from (hkl) coordinates to Q of
+ sample. Used to determine not Q but (hkl) (default:
+ self.UB)
+ roi: region of interest for the detector pixels; e.g.
+ [100, 900, 200, 800] (default: self._area_roi)
+ Nav: number of channels to average to reduce data size e.g.
+ [2, 2] (default: self._area_nav)
wl: x-ray wavelength in angstroem (default: self._wl)
- deg: flag to tell if angles are passed as degree (default: True)
+ deg: flag to tell if angles are passed as degree (default:
+ True)
+ sampledis: sample displacement vector in same units as the
+ detector distance (default: (0, 0, 0))
Returns
-------
- reciprocal space position of all detector pixels in a numpy.ndarray of shape
- ( (*)*(self._area_roi[1]-self._area_roi[0]+1)*(self._area_roi[3]-self._area_roi[2]+1) , 3 )
- were detectorDir1 is the fastest varing
+ reciprocal space position of all detector pixels in a numpy.ndarray of
+ shape ((*)*(self._area_roi[1] - self._area_roi[0]+1) *
+ (self._area_roi[3] - self._area_roi[2] + 1) , 3) were detectorDir1 is
+ the fastest varing
"""
if not self._area_init:
- raise Exception("QConversion: area detector not initialized -> call Ang2Q.init_area(...)")
-
+ raise Exception("QConversion: area detector not initialized -> "
+ "call Ang2Q.init_area(...)")
+
for k in kwargs.keys():
- if k not in ['wl','deg','UB','delta','Nav','roi']:
- raise Exception("unknown keyword argument given: allowed are 'delta': angle offsets, 'wl': x-ray wavelength, 'UB': orientation/orthonormalization matrix, 'deg': flag to tell if angles are in degrees, 'Nav': number of channels for block-averaging, 'roi': region of interest")
+ if k not in ['wl', 'deg', 'UB', 'delta', 'Nav', 'roi',
+ 'sampledis']:
+ raise Exception("unknown keyword argument given: allowed are "
+ "'delta': angle offsets, "
+ "'wl': x-ray wavelength, "
+ "'UB': orientation/orthonormalization matrix, "
+ "'deg': True if angles are in degrees, "
+ "'Nav': number of channels for block-average, "
+ "'roi': region of interest, "
+ "'sampledis': sample displacement vector")
Ns = len(self.sampleAxis)
Nd = len(self.detectorAxis)
if self._area_detrotaxis_set:
- Nd = Nd-1
+ Nd = Nd - 1
Ncirc = Ns + Nd
# kwargs
@@ -836,9 +1022,10 @@ class QConversion(object):
nav = self._area_nav
if 'delta' in kwargs:
- delta = numpy.array(kwargs['delta'],dtype=numpy.double)
+ delta = numpy.array(kwargs['delta'], dtype=numpy.double)
if delta.size != Ncirc:
- raise InputError("QConversion: keyword argument delta does not have an appropriate shape")
+ raise InputError("QConversion: keyword argument delta does "
+ "not have an appropriate shape")
else:
delta = numpy.zeros(Ncirc)
@@ -846,154 +1033,188 @@ class QConversion(object):
UB = numpy.array(kwargs['UB'])
else:
UB = self.UB
- UB = numpy.require(UB,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+ if 'sampledis' in kwargs:
+ sd = numpy.array(kwargs['sampledis'])
+ else:
+ sd = numpy.zeros(3)
# prepare angular arrays from *args
# need one sample angle and one detector angle array
if len(args) != Ncirc:
- raise InputError("QConversion: wrong amount (%d) of arguments given, \
- number of arguments should be %d" %(len(args),Ncirc))
+ raise InputError("QConversion: wrong amount (%d) of arguments "
+ "given, number of arguments should be %d"
+ % (len(args), Ncirc))
- try: Npoints = len(args[0])
- except (TypeError,IndexError): Npoints = 1
+ # determine the number of points
+ Npoints = self._checkInput(*args)
- sAngles = numpy.array((),dtype=numpy.double)
- for i in range(Ns):
- arg = args[i]
- if not isinstance(arg,(numpy.ScalarType,list,numpy.ndarray)):
- raise TypeError("QConversion: invalid type for one of the sample coordinates, must be scalar, list or array")
- elif isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
- arg = arg - delta[i]
- sAngles = numpy.concatenate((sAngles,arg))
+ # reshape/recast input arguments for sample and detector angles
+ sAngles, retshape = self._reshapeInput(Npoints, delta[:Ns], *args[:Ns])
- dAngles = numpy.array((),dtype=numpy.double)
- for i in range(Ns,Ncirc):
- arg = args[i]
- if not isinstance(arg,(numpy.ScalarType,list,numpy.ndarray)):
- raise TypeError("QConversion: invalid type for one of the detector coordinates, must be scalar, list or array")
- elif isinstance(arg,numpy.ScalarType):
- arg = numpy.array([arg],dtype=numpy.double)
- elif isinstance(arg,list):
- arg = numpy.array(arg,dtype=numpy.double)
- arg = arg - delta[i]
- dAngles = numpy.concatenate((dAngles,arg))
if self._area_detrotaxis_set:
Nd = Nd + 1
if deg:
- dAngles = numpy.concatenate((dAngles,numpy.ones(Npoints)*numpy.degrees(self._area_detrot)))
+ a = args[Ns:] + (numpy.degrees(self._area_detrot),)
+ dAngles, _dummy = self._reshapeInput(
+ Npoints, numpy.append(delta[Ns:], 0), *a)
else:
- dAngles = numpy.concatenate((dAngles,numpy.ones(Npoints)*self._area_detrot))
+ a = args[Ns:] + (self._area_detrot,)
+ dAngles, _dummy = self._reshapeInput(
+ Npoints, numpy.append(delta[Ns:], 0), *a)
+ else:
+ dAngles, _dummy = self._reshapeInput(
+ Npoints, delta[Ns:], *args[Ns:])
- sAngles.shape = (Ns,Npoints)
sAngles = sAngles.transpose()
- dAngles.shape = (Nd,Npoints)
dAngles = dAngles.transpose()
if deg:
sAngles = numpy.radians(sAngles)
dAngles = numpy.radians(dAngles)
- # check that arrays have correct type and memory alignment for passing to C routine
- sAngles = numpy.require(sAngles,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
- dAngles = numpy.require(dAngles,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
-
- # initialize ccd geometry to for C subroutine (include Nav and roi possibility)
- cch1 = self._area_cch1/float(nav[0])
- cch2 = self._area_cch2/float(nav[1])
- pwidth1 = self._area_pwidth1*nav[0]/self._area_distance
- pwidth2 = self._area_pwidth2*nav[1]/self._area_distance
+ # initialize ccd geometry to for C subroutine (include Nav and roi
+ # possibility)
+ cch1 = self._area_cch1 / float(nav[0])
+ cch2 = self._area_cch2 / float(nav[1])
+ pwidth1 = self._area_pwidth1 * nav[0] / self._area_distance
+ pwidth2 = self._area_pwidth2 * nav[1] / self._area_distance
roi = numpy.array(oroi)
- roi[0] = numpy.floor(oroi[0]/float(nav[0]))
- roi[1] = numpy.ceil((oroi[1]-oroi[0])/float(nav[0])) + roi[0]
- roi[2] = numpy.floor(oroi[2]/float(nav[1]))
- roi[3] = numpy.ceil((oroi[3]-oroi[2])/float(nav[1])) + roi[2]
+ roi[0] = numpy.floor(oroi[0] / float(nav[0]))
+ roi[1] = numpy.ceil((oroi[1] - oroi[0]) / float(nav[0])) + roi[0]
+ roi[2] = numpy.floor(oroi[2] / float(nav[1]))
+ roi[3] = numpy.ceil((oroi[3] - oroi[2]) / float(nav[1])) + roi[2]
roi = roi.astype(numpy.int32)
if config.VERBOSITY >= config.DEBUG:
- print("QConversion.area: roi, number of points per frame: %s, %d" %(str(roi),(roi[1]-roi[0])*(roi[3]-roi[2])))
- print("QConversion.area: cch1,cch2: %5.2f %5.2f" %(cch1,cch2))
+ print("QConversion.area: roi, number of points per frame: %s, %d"
+ % (str(roi), (roi[1] - roi[0]) * (roi[3] - roi[2])))
+ print("QConversion.area: cch1,cch2: %5.2f %5.2f" % (cch1, cch2))
- sAxis=self._sampleAxis_str
- dAxis=self._detectorAxis_str
+ sAxis = self._sampleAxis_str
+ dAxis = self._detectorAxis_str
- qpos = cxrayutilities.ang2q_conversion_area(sAngles, dAngles, self.r_i, sAxis, dAxis, self._kappa_dir,
- cch1, cch2, pwidth1, pwidth2, roi, self._area_detdir1, self._area_detdir2,
- self._area_tiltazimuth, self._area_tilt, UB, wl, config.NTHREADS)
+ if numpy.any(sd):
+ qpos = cxrayutilities.ang2q_conversion_area_sd(
+ sAngles, dAngles, self.r_i, sAxis, dAxis, self._kappa_dir,
+ cch1, cch2, pwidth1, pwidth2, roi, self._area_detdir1,
+ self._area_detdir2, self._area_tiltazimuth, self._area_tilt,
+ UB, sd, wl, config.NTHREADS)
+ else:
+ qpos = cxrayutilities.ang2q_conversion_area(
+ sAngles, dAngles, self.r_i, sAxis, dAxis, self._kappa_dir,
+ cch1, cch2, pwidth1, pwidth2, roi, self._area_detdir1,
+ self._area_detdir2, self._area_tiltazimuth, self._area_tilt,
+ UB, wl, config.NTHREADS)
- #reshape output
- if Npoints==1:
- qpos.shape = ((roi[1]-roi[0]),(roi[3]-roi[2]),3)
- return qpos[:,:,0],qpos[:,:,1],qpos[:,:,2]
+ # reshape output
+ if Npoints == 1:
+ qpos.shape = ((roi[1] - roi[0]), (roi[3] - roi[2]), 3)
+ return qpos[:, :, 0], qpos[:, :, 1], qpos[:, :, 2]
else:
- qpos.shape = (Npoints,(roi[1]-roi[0]),(roi[3]-roi[2]),3)
- return qpos[:,:,:,0],qpos[:,:,:,1],qpos[:,:,:,2]
+ qpos.shape = (Npoints, (roi[1] - roi[0]), (roi[3] - roi[2]), 3)
+ return qpos[:, :, :, 0], qpos[:, :, :, 1], qpos[:, :, :, 2]
class Experiment(object):
+
"""
base class for describing experiments
users should use the derived classes: HXRD, GID, Powder
"""
- def __init__(self,ipdir,ndir,**keyargs):
+
+ def __init__(self, ipdir, ndir, **keyargs):
"""
initialization of an Experiment class needs the sample orientation
- given by the samples surface normal and an second not colinear direction
- specifying the inplane reference direction.
+ given by the samples surface normal and an second not colinear
+ direction specifying the inplane reference direction in the crystal
+ coordinate system. The orientation of the surface normal in the lab
+ coordinate system can also be given or is automatically determined by
+ the goniometer type (see argument sampleor).
Parameters
----------
- ipdir: inplane reference direction (ipdir points into the primary beam
- direction at zero angles)
- ndir: surface normal of your sample (ndir points in a direction perpendicular
- to the primary beam and the innermost detector rotation axis)
+ ipdir: inplane reference direction (ipdir points into the primary
+ beam direction at zero angles)
+ ndir: surface normal of your sample (ndir points in a direction
+ perpendicular to the primary beam and the innermost
+ detector rotation axis)
keyargs: optional keyword arguments
qconv: QConversion object to use for the Ang2Q conversion
+ sampleor: sample orientation specifies the orientation of the sample
+ surface with respect to the coordinate system in which the
+ goniometer rotations are given. You can use the [xyz][+-]
+ synthax to specify the nominal surface orientation (when
+ all goniometer angles are zero). In addition two special
+ values 'det' and 'sam' are available, which will let the
+ code determine the orientation from either the inner
+ most detector or sample rotation. Default is 'det'.
wl: wavelength of the x-rays in Angstroem (default: 1.5406A)
en: energy of the x-rays in eV (default: 8048eV == 1.5406A )
- the en keyword overrulls the wl keyword
+ the en keyword overrules the wl keyword
+
+ Note:
+ The qconv argument does not change the Q2Ang function's behavior. See
+ Q2AngFit function in case you want to calculate for arbitrary
+ goniometers with some restrictions.
"""
for k in keyargs.keys():
- if k not in ['qconv','wl','en']:
- raise Exception("unknown keyword argument given: allowed are 'en': for x-ray energy, 'wl': x-ray wavelength, 'qconv': reciprocal space conversion.")
-
- if isinstance(ipdir,(list,tuple)):
- self.idir = math.VecUnit(numpy.array(ipdir,dtype=numpy.double))
- elif isinstance(ipdir,numpy.ndarray):
+ if k not in ['qconv', 'wl', 'en', 'sampleor']:
+ raise Exception("unknown keyword argument given: allowed are "
+ "'en': for x-ray energy, "
+ "'wl': x-ray wavelength, "
+ "'qconv': reciprocal space conversion, "
+ "'sampleor': sample orientation")
+
+ if isinstance(ipdir, (list, tuple)):
+ self.idir = math.VecUnit(numpy.array(ipdir, dtype=numpy.double))
+ elif isinstance(ipdir, numpy.ndarray):
self.idir = math.VecUnit(ipdir)
else:
raise TypeError("Inplane direction must be list or numpy array")
- if isinstance(ndir,(list,tuple)):
- self.ndir = math.VecUnit(numpy.array(ndir,dtype=numpy.double))
- elif isinstance(ndir,numpy.ndarray):
+ if isinstance(ndir, (list, tuple)):
+ self.ndir = math.VecUnit(numpy.array(ndir, dtype=numpy.double))
+ elif isinstance(ndir, numpy.ndarray):
self.ndir = math.VecUnit(ndir)
else:
raise TypeError("normal direction must be list or numpy array")
- #test the given direction to be not parallel and warn if not perpendicular
- if(norm(numpy.cross(self.idir,self.ndir))<config.EPSILON):
- raise InputError("given inplane direction is parallel to normal direction, they must be linear independent!")
- if(numpy.abs(numpy.dot(self.idir,self.ndir))>config.EPSILON):
- self.idir = numpy.cross(numpy.cross(self.ndir,self.idir),self.ndir)
- self.idir = self.idir/norm(self.idir)
- warnings.warn("Experiment: given inplane direction is not perpendicular to normal direction\n -> Experiment class uses the following direction with the same azimuth:\n %s" %(' '.join(map(str,numpy.round(self.idir,3)))))
+ # test the given direction to be not parallel and warn if not
+ # perpendicular
+ if(norm(numpy.cross(self.idir, self.ndir)) < config.EPSILON):
+ raise InputError("given inplane direction is parallel to normal "
+ "direction, they must be linear independent!")
+ if(numpy.abs(numpy.dot(self.idir, self.ndir)) > config.EPSILON):
+ self.idir = numpy.cross(
+ numpy.cross(self.ndir, self.idir),
+ self.ndir)
+ self.idir = self.idir / norm(self.idir)
+ warnings.warn("Experiment: given inplane direction is not "
+ "perpendicular to normal direction\n -> Experiment "
+ "class uses the following direction with the same "
+ "azimuth:\n %s" % (' '.join(map(
+ str, numpy.round(self.idir, 3)))))
# initialize Ang2Q conversion
if "qconv" in keyargs:
self._A2QConversion = keyargs["qconv"]
else:
- self._A2QConversion = QConversion('x+','x+',[0,1,0]) # 1S+1D goniometer
+ # 1S+1D goniometer
+ self._A2QConversion = QConversion('x+', 'x+', [0, 1, 0])
self.Ang2Q = self._A2QConversion
- #set the coordinate transform for the azimuth used in the experiment
- self.scatplane = math.VecUnit(numpy.cross(self.idir,self.ndir))
- self._set_transform( self.scatplane, self.idir, self.ndir)
+ if "sampleor" in keyargs:
+ self._sampleor = keyargs['sampleor']
+ else:
+ self._sampleor = 'det'
+
+ # set the coordinate transform for the azimuth used in the experiment
+ self.scatplane = math.VecUnit(numpy.cross(self.idir, self.ndir))
+ self._set_transform(self.scatplane, self.idir,
+ self.ndir, self._sampleor)
- #calculate the energy from the wavelength
+ # calculate the energy from the wavelength
if "wl" in keyargs:
self._set_wavelength(keyargs["wl"])
else:
@@ -1004,50 +1225,97 @@ class Experiment(object):
def __str__(self):
- ostr = "scattering plane normal: (%f %f %f)\n" %(self.scatplane[0],
- self.scatplane[1],
- self.scatplane[2])
- ostr += "inplane azimuth: (%f %f %f)\n" %(self.idir[0],
- self.idir[1],
- self.idir[2])
- ostr += "second refercence direction: (%f %f %f)\n" %(self.ndir[0],
- self.ndir[1],
- self.ndir[2])
- ostr += "energy: %f (eV)\n" %self._en
- ostr += "wavelength: %f (Anstrom)\n" %(self._wl)
+ ostr = "scattering plane normal: (%f %f %f)\n" % (self.scatplane[0],
+ self.scatplane[1],
+ self.scatplane[2])
+ ostr += "inplane azimuth: (%f %f %f)\n" % (self.idir[0],
+ self.idir[1],
+ self.idir[2])
+ ostr += "second refercence direction: (%f %f %f)\n" % (self.ndir[0],
+ self.ndir[1],
+ self.ndir[2])
+ ostr += "energy: %f (eV)\n" % self._en
+ ostr += "wavelength: %f (Anstrom)\n" % (self._wl)
ostr += self._A2QConversion.__str__()
return ostr
- def _set_transform(self,v1,v2,v3):
- """
- set new transformation of the coordinate system to use in the experimental class
- """
- self._t1 = math.CoordinateTransform(v1,v2,v3) # turn idir to Y and ndir to Z
-
- yi = self._A2QConversion.r_i
- idc = self._A2QConversion.detectorAxis[-1]
- xi = math.getVector(idc)
- if numpy.linalg.norm(numpy.cross(xi,yi)) < config.EPSILON:
- # this is the case when a detector rotation around the primary beam dir. is installed
- idc = self._A2QConversion.detectorAxis[-2]
+ def _set_transform(self, v1, v2, v3, sampleor='det'):
+ """
+ set new transformation of the coordinate system to use in the
+ experimental class.
+
+ The sampleor variable determines the sample surface orientation with
+ respect to the coordinate system in which the goniometer rotations are
+ given. You can use the [xyz][+-] synthax to specify the nominal surface
+ orientation (when all goniometer angles are zero). In addition two
+ special values 'det' and 'sam' are available, which will let the code
+ determine the orientation from either the inner most detector or sample
+ rotation. 'det' means the surface is in the plane spanned by the inner
+ most detector rotation (rotation around primary beam is ignored) and
+ perpendicular to the primary beam. 'sam' means the surface orientation
+ is along the innermost sample circles rotation direction (in this case
+ this should be the azimuth motor to yield the expected results).
+ Default is 'det'.
+
+ Restrictions: the given direction can not be along the primary beam.
+ If one needs that case, let the maintainer know. Currently this case is
+ caught and a different axis is automatically used as z-axis.
+ """
+ # turn idir to Y and ndir to Z
+ self._t1 = math.CoordinateTransform(v1, v2, v3)
+
+ if sampleor == 'det':
+ yi = self._A2QConversion.r_i
+ idc = self._A2QConversion.detectorAxis[-1]
xi = math.getVector(idc)
- zi = math.VecUnit(numpy.cross(xi,yi))
+ if numpy.linalg.norm(numpy.cross(xi, yi)) < config.EPSILON:
+ # this is the case when a detector rotation around the primary
+ # beam direction is installed
+ idc = self._A2QConversion.detectorAxis[-2]
+ xi = math.getVector(idc)
+ zi = math.VecUnit(numpy.cross(xi, yi))
+ elif sampleor == 'sam':
+ yi = self._A2QConversion.r_i
+ isc = self._A2QConversion.sampleAxis[-1]
+ zi = numpy.abs(math.getVector(isc))
+ if numpy.all(numpy.abs(yi) == numpy.abs(zi)):
+ zi = numpy.roll(zi, 1)
+ if config.VERBOSITY >= config.INFO_LOW:
+ print("XU.Experiment: Warning, sample orientation "
+ "convention failed. Using (%.3f %.3f %.3f) "
+ "as internal z-axis" % (zi[0], zi[1], zi[2]))
+ xi = math.VecUnit(numpy.cross(yi, zi))
+ else:
+ yi = self._A2QConversion.r_i
+ try:
+ zi = math.getVector(sampleor)
+ except:
+ raise InputError('invalid value of sample orientation, use '
+ 'either [xyz][+-] syntax or det/sam!')
+ if numpy.all(numpy.abs(yi) == numpy.abs(zi)):
+ zi = numpy.roll(zi, 1)
+ if config.VERBOSITY >= config.INFO_LOW:
+ print("XU.Experiment: Warning, sample orientation "
+ "convention failed. Using (%.3f %.3f %.3f) "
+ "as internal z-axis" % (zi[0], zi[1], zi[2]))
+ xi = math.VecUnit(numpy.cross(yi, zi))
# turn r_i to Y and Z defined by detector rotation plane
- self._t2 = math.CoordinateTransform(xi,yi,zi)
+ self._t2 = math.CoordinateTransform(xi, yi, zi)
- self._transform = math.Transform(numpy.dot(self._t2.imatrix,self._t1.matrix))
+ self._transform = math.Transform(
+ numpy.dot(self._t2.imatrix, self._t1.matrix))
- def _set_energy(self,energy):
+ def _set_energy(self, energy):
self._en = utilities.energy(energy)
- self._wl = utilities.lam2en(self._en)
- self.k0 = numpy.pi*2./self._wl
+ self._wl = utilities.en2lam(self._en)
+ self.k0 = numpy.pi * 2. / self._wl
self._A2QConversion.wavelength = self._wl
- def _set_wavelength(self,wl):
+ def _set_wavelength(self, wl):
self._wl = utilities.wavelength(wl)
self._en = utilities.lam2en(self._wl)
- self.k0 = numpy.pi*2./self._wl
+ self.k0 = numpy.pi * 2. / self._wl
self._A2QConversion.wavelength = self._wl
def _get_energy(self):
@@ -1056,45 +1324,45 @@ class Experiment(object):
def _get_wavelength(self):
return self._wl
- energy = property(_get_energy,_set_energy)
- wavelength = property(_get_wavelength,_set_wavelength)
+ energy = property(_get_energy, _set_energy)
+ wavelength = property(_get_wavelength, _set_wavelength)
- def _set_inplane_direction(self,dir):
- if isinstance(dir,list):
- self.idir = numpy.array(dir,dtype=numpy.double)
- elif isinstance(dir,numpy.ndarray):
+ def _set_inplane_direction(self, dir):
+ if isinstance(dir, list):
+ self.idir = numpy.array(dir, dtype=numpy.double)
+ elif isinstance(dir, numpy.ndarray):
self.idir = dir
else:
raise TypeError("Inplane direction must be list or numpy array")
- v1 = numpy.cross(self.ndir,self.idir)
- self._set_transform(v1,self.idir,self.ndir)
+ v1 = numpy.cross(self.ndir, self.idir)
+ self._set_transform(v1, self.idir, self.ndir, self._sampleor)
def _get_inplane_direction(self):
return self.idir
- def _set_normal_direction(self,dir):
- if isinstance(dir,list):
- self.ndir = numpy.array(dir,dtype=numpy.double)
- elif isinstance(dir,numpy.ndarray):
+ def _set_normal_direction(self, dir):
+ if isinstance(dir, list):
+ self.ndir = numpy.array(dir, dtype=numpy.double)
+ elif isinstance(dir, numpy.ndarray):
self.ndir = dir
else:
raise TypeError("Surface normal must be list or numpy array")
- v1 = numpy.cross(self.ndir,self.idir)
- self._set_transform(v1,self.idir,self.ndir)
+ v1 = numpy.cross(self.ndir, self.idir)
+ self._set_transform(v1, self.idir, self.ndir, self._sampleor)
def _get_normal_direction(self):
return self.ndir
- def Q2Ang(self,qvec):
+ def Q2Ang(self, qvec):
pass
- def Ang2HKL(self,*args,**kwargs):
+ def Ang2HKL(self, *args, **kwargs):
"""
angular to (h,k,l) space conversion.
- It will set the UB argument to Ang2Q and pass all other parameters unchanged.
- See Ang2Q for description of the rest of the arguments.
+ It will set the UB argument to Ang2Q and pass all other parameters
+ unchanged. See Ang2Q for description of the rest of the arguments.
Parameters
----------
@@ -1108,8 +1376,8 @@ class Experiment(object):
can be used as alternative to the B keyword argument
B is favored in case both are given
U: orientation matrix U can be given
- if none is given the orientation defined in the Experiment class
- is used.
+ if none is given the orientation defined in the Experiment
+ class is used.
dettype:detector type: one of ('point', 'linear', 'area')
decides which routine of Ang2Q to call
default 'point'
@@ -1122,9 +1390,13 @@ class Experiment(object):
"""
for k in kwargs.keys():
- if k not in ['U','B','mat','dettype']:
- raise Exception("unknown keyword argument given: allowed are 'B': orthonormalization matrix, 'U': orientation matrix, 'mat': material object, 'dettype': string with detector type")
-
+ if k not in ['U', 'B', 'mat', 'dettype']:
+ raise Exception("unknown keyword argument given: allowed are "
+ "'B': orthonormalization matrix, "
+ "'U': orientation matrix, "
+ "'mat': material object, "
+ "'dettype': string with detector type")
+
if "B" in kwargs:
B = numpy.array(kwargs['B'])
kwargs.pop("B")
@@ -1141,27 +1413,29 @@ class Experiment(object):
else:
U = self._transform.matrix
- kwargs['UB'] = numpy.dot(U,B)
+ kwargs['UB'] = numpy.dot(U, B)
if "dettype" in kwargs:
typ = kwargs['dettype']
if typ not in ('point', 'linear', 'area'):
- raise InputError("wrong dettype given: needs to be one of 'point', 'linear', 'area'")
+ raise InputError("wrong dettype given: needs to be one of "
+ "'point', 'linear', 'area'")
kwargs.pop("dettype")
else:
typ = 'point'
- if typ=='linear':
- return self.Ang2Q.linear(*args,**kwargs)
- elif typ=='area':
- return self.Ang2Q.area(*args,**kwargs)
+ if typ == 'linear':
+ return self.Ang2Q.linear(*args, **kwargs)
+ elif typ == 'area':
+ return self.Ang2Q.area(*args, **kwargs)
else:
- return self.Ang2Q(*args,**kwargs)
+ return self.Ang2Q(*args, **kwargs)
- def Transform(self,v):
+ def Transform(self, v):
"""
- transforms a vector, matrix or tensor of rank 4 (e.g. elasticity tensor)
- to the coordinate frame of the Experiment class.
+ transforms a vector, matrix or tensor of rank 4 (e.g. elasticity
+ tensor) to the coordinate frame of the Experiment class. This is for
+ example necessary before any Q2Ang-conversion can be performed.
Parameters
----------
@@ -1175,7 +1449,7 @@ class Experiment(object):
"""
return self._transform(v)
- def TiltAngle(self,q,deg=True):
+ def TiltAngle(self, q, deg=True):
"""
TiltAngle(q,deg=True):
Return the angle between a q-space position and the surface normal.
@@ -1185,20 +1459,22 @@ class Experiment(object):
q: list or numpy array with the reciprocal space position
optional keyword arguments:
- deg: True/False whether the return value should be in degree or radians
- (default: True)
+ deg: True/False whether the return value should be in degree or
+ radians (default: True)
"""
- if isinstance(q,list):
- qt = numpy.array(q,dtype=numpy.double)
- elif isinstance(q,numpy.ndarray):
+ if isinstance(q, list):
+ qt = numpy.array(q, dtype=numpy.double)
+ elif isinstance(q, numpy.ndarray):
qt = q
else:
raise TypeError("q-space position must be list or numpy array")
- return math.VecAngle(self.ndir,qt,deg)
+ return math.VecAngle(self.ndir, qt, deg)
+
class HXRD(Experiment):
+
"""
class describing high angle x-ray diffraction experiments
the class helps with calculating the angles of Bragg reflections
@@ -1209,14 +1485,15 @@ class HXRD(Experiment):
can be treated with the use of linear and area detectors.
see help self.Ang2Q
"""
- def __init__(self,idir,ndir,geometry='hi_lo',**keyargs):
+
+ def __init__(self, idir, ndir, geometry='hi_lo', **keyargs):
"""
initialization routine for the HXRD Experiment class
Parameters
----------
- same as for the Experiment base class -> please look at the docstring of
- Experiment.__init__ for more details
+ same as for the Experiment base class -> please look at the docstring
+ of Experiment.__init__ for more details
+
keyargs additional optional keyword argument
geometry: determines the scattering geometry:
@@ -1225,41 +1502,45 @@ class HXRD(Experiment):
"real" general geometry - q-coordinates determine
high or low incidence
"""
- Experiment.__init__(self,idir,ndir,**keyargs)
+ if "qconv" not in keyargs:
+ keyargs['qconv'] = QConversion('x+', 'x+', [0, 1, 0])
- if geometry in ["hi_lo","lo_hi","real"]:
+ if geometry in ["hi_lo", "lo_hi", "real"]:
self.geometry = geometry
else:
- raise InputError("HXRD: invalid value for the geometry argument given")
+ raise InputError("HXRD: invalid value for the geometry "
+ "argument given")
- # initialize Ang2Q conversion
- if "qconv" not in keyargs:
- self._A2QConversion = QConversion('x+','x+',[0,1,0],wl=self._wl) # 1S+1D goniometer
- self.Ang2Q = self._A2QConversion
+ Experiment.__init__(self, idir, ndir, **keyargs)
if config.VERBOSITY >= config.DEBUG:
- print("XU.HXRD.__init__: \nEnergy: %s \nGeometry: %s \n%s---" %(self._en,self.geometry,str(self.Ang2Q)))
+ print(
+ "XU.HXRD.__init__: \nEnergy: %s \nGeometry: %s \n%s---" %
+ (self._en, self.geometry, str(
+ self.Ang2Q)))
- def Ang2Q(self,om,tt,**kwargs):
+ def Ang2Q(self, om, tt, **kwargs):
"""
angular to momentum space conversion for a point detector. Also see
help HXRD.Ang2Q for procedures which treat line and area detectors
Parameters
----------
- om,tt: sample and detector angles as numpy array, lists or Scalars
- must be given. all arguments must have the same shape or
- length
+ om,tt: sample and detector angles as numpy array, lists or
+ Scalars must be given. All arguments must have the same
+ shape or length. However, if one angle is always the same
+ its enough to give one scalar value.
**kwargs: optional keyword arguments
- delta: giving delta angles to correct the given ones for misalignment
- delta must be an numpy array or list of length 2.
- used angles are than om,tt - delta
- UB: matrix for conversion from (hkl) coordinates to Q of sample
- used to determine not Q but (hkl)
+ delta: giving delta angles to correct the given ones for
+ misalignment. delta must be an numpy array or list of
+ length 2. Used angles are than om,tt - delta
+ UB: matrix for conversion from (hkl) coordinates to Q of
+ sample used to determine not Q but (hkl)
(default: identity matrix)
wl: x-ray wavelength in angstroem (default: self._wl)
- deg: flag to tell if angles are passed as degree (default: True)
+ deg: flag to tell if angles are passed as degree (default:
+ True)
Returns
-------
@@ -1271,11 +1552,14 @@ class HXRD(Experiment):
# the real function is generated dynamically in the __init__ routine
pass
- def Q2Ang(self,*Q,**keyargs):
+ def Q2Ang(self, *Q, **keyargs):
"""
- Convert a reciprocal space vector Q to COPLANAR scattering angles.
- The keyword argument trans determines whether Q should be transformed
- to the experimental coordinate frame or not.
+ Convert a reciprocal space vector Q to COPLANAR scattering angles. The
+ keyword argument trans determines whether Q should be transformed to
+ the experimental coordinate frame or not. The coplanar scattering
+ angles correspond to a goniometer with sample rotations
+ ['x+','y+','z-'] and detector rotation 'x+' and primary beam along y.
+ This is a standard four circle diffractometer.
Parameters
----------
@@ -1284,31 +1568,35 @@ class HXRD(Experiment):
or 3 separate lists with qx,qy,qz
optional keyword arguments:
- trans: True/False apply coordinate transformation on Q (default True)
+ trans: True/False apply coordinate transformation on Q (default
+ True)
deg: True/Flase (default True) determines if the
angles are returned in radians or degrees
geometry: determines the scattering geometry:
- "hi_lo" high incidence and low exit
- "lo_hi" low incidence and high exit
- - "real" general geometry with angles determined by q-coordinates (azimuth); this and upper geometries return [omega,0,phi,twotheta]
- - "realTilt" general geometry with angles determined by q-coordinates (tilt); returns [omega,chi,phi,twotheta]
+ - "real" general geometry with angles determined by
+ q-coordinates (azimuth); this and upper geometries
+ return [omega,0,phi,twotheta]
+ - "realTilt" general geometry with angles determined by
+ q-coordinates (tilt); returns [omega,chi,phi,twotheta]
default: self.geometry
refrac: boolean to determine if refraction is taken into account
default: False
if True then also a material must be given
- mat: Material object; needed to obtain its optical properties for
- refraction correction, otherwise not used
- full_output:boolean to determine if additional output is given to determine
- scattering angles more accurately in case refraction is set to True
- default: False
- fi,fd: if refraction correction is applied one can optionally specify
- the facet through which the beam enters (fi) and exits (fd)
- fi, fd must be the surface normal vectors (not transformed &
- not necessarily normalized). If omitted the normal direction
- of the experiment is used.
+ mat: Material object; needed to obtain its optical properties
+ for refraction correction, otherwise not used
+ full_output:boolean to determine if additional output is given to
+ determine scattering angles more accurately in case
+ refraction is set to True. default: False
+ fi,fd: if refraction correction is applied one can optionally
+ specify the facet through which the beam enters (fi) and
+ exits (fd) fi, fd must be the surface normal vectors (not
+ transformed & not necessarily normalized). If omitted the
+ normal direction of the experiment is used.
Returns
-------
@@ -1324,23 +1612,29 @@ class HXRD(Experiment):
a numpy array of shape (6) with five angles which are
[omega,chi,phi,twotheta,psi_i,psi_d]
- psi_i: offset of the incidence beam from the scattering plane due to refraction
- pdi_d: offset ot the diffracted beam from the scattering plane due to refraction
+ psi_i: offset of the incidence beam from the scattering plane due to
+ refraction
+ pdi_d: offset ot the diffracted beam from the scattering plane due to
+ refraction
"""
for k in keyargs.keys():
- if k not in ['trans','deg','geometry','refrac','mat','fi','fd','full_output']:
- raise Exception("unknown keyword argument given: see documentation for details")
-
+ if k not in ['trans', 'deg', 'geometry', 'refrac', 'mat', 'fi',
+ 'fd', 'full_output']:
+ raise Exception("unknown keyword argument given, allowed are "
+ "'trans', 'deg', 'geometry', 'refrac', 'mat', "
+ "'fi', 'fd', 'full_output'; "
+ "see documentation for details")
+
# collect the q-space input
- if len(Q)<3:
+ if len(Q) < 3:
Q = Q[0]
- if len(Q)<3:
+ if len(Q) < 3:
raise InputError("need 3 q-space vector components")
- if isinstance(Q,(list,tuple)):
- q = numpy.array(Q,dtype=numpy.double)
- elif isinstance(Q,numpy.ndarray):
+ if isinstance(Q, (list, tuple)):
+ q = numpy.array(Q, dtype=numpy.double)
+ elif isinstance(Q, numpy.ndarray):
q = Q
else:
raise TypeError("Q vector must be a list, tuple or numpy array")
@@ -1348,14 +1642,16 @@ class HXRD(Experiment):
# reshape input to have the same q array for all possible
# types of different input
if len(q.shape) != 2:
- q = q.reshape(3,1)
+ q = q.reshape(3, 1)
# parse keyword arguments
if 'geometry' in keyargs:
- if keyargs['geometry'] in ["hi_lo","lo_hi","real", "realTilt"]:
+ if keyargs['geometry'] in ["hi_lo", "lo_hi", "real", "realTilt"]:
geom = keyargs['geometry']
else:
- raise InputError("HXRD: invalid value for the geometry argument given\n valid entries are: hi_lo,lo_hi,real,realTilt")
+ raise InputError("HXRD: invalid value for the geometry "
+ "argument given\n valid entries are: hi_lo, "
+ "lo_hi, real, realTilt")
else:
geom = self.geometry
@@ -1369,15 +1665,17 @@ class HXRD(Experiment):
else:
deg = True
- if 'mat' in keyargs: # material for optical properties
+ if 'mat' in keyargs: # material for optical properties
mat = keyargs['mat']
else:
mat = None
if 'refrac' in keyargs:
refrac = keyargs['refrac']
- if refrac: # check if material is available
- if mat==None: raise InputError("keyword argument 'mat' must be set when 'refrac' is set to True!")
+ if refrac: # check if material is available
+ if mat is None:
+ raise InputError("keyword argument 'mat' must be set when "
+ "'refrac' is set to True!")
else:
refrac = False
@@ -1386,136 +1684,183 @@ class HXRD(Experiment):
else:
foutp = False
- if 'fi' in keyargs: # incidence facet
+ if 'fi' in keyargs: # incidence facet
fi = keyargs['fi']
else:
fi = self.ndir
fi = math.VecUnit(self.Transform(fi))
- if 'fd' in keyargs: # exit facet
+ if 'fd' in keyargs: # exit facet
fd = keyargs['fd']
else:
fd = self.ndir
fd = math.VecUnit(self.Transform(fd))
# set parameters for the calculation
- z = self.Transform(self.ndir) # z
- y = self.Transform(self.idir) # y
- x = self.Transform(self.scatplane) # x
+ z = self.Transform(self.ndir) # z
+ y = self.Transform(self.idir) # y
+ x = self.Transform(self.scatplane) # x
if refrac:
- n = numpy.real(mat.idx_refraction(self.energy)) # index of refraction
- k = self.k0*n
- else: k = self.k0
+ n = numpy.real(
+ mat.idx_refraction(
+ self.energy)) # index of refraction
+ k = self.k0 * n
+ else:
+ k = self.k0
# start calculation for each given Q-point
if foutp:
- angle = numpy.zeros((6,q.shape[1]))
+ angle = numpy.zeros((6, q.shape[1]))
else:
- angle= numpy.zeros((4,q.shape[1]))
+ angle = numpy.zeros((4, q.shape[1]))
for i in range(q.shape[1]):
- qvec = q[:,i]
+ qvec = q[:, i]
if trans:
qvec = self.Transform(qvec)
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.HXRD.Q2Ang: qvec= %s" %repr(qvec))
+ print("XU.HXRD.Q2Ang: qvec= %s" % repr(qvec))
qa = math.VecNorm(qvec)
- tth = 2.*numpy.arcsin(qa/2./k)
+ tth = 2. * numpy.arcsin(qa / 2. / k)
- #calculation of the sample azimuth phi (scattering plane spanned by qvec[1] and qvec[2] directions)
+ # calculation of the sample azimuth phi (scattering plane
+ # spanned by qvec[1] and qvec[2] directions)
- chi = numpy.arctan2(math.VecDot(x,qvec),math.VecDot(z,qvec))
- if numpy.abs(chi - numpy.pi/2.) < config.EPSILON:
+ chi = -numpy.arctan2(math.VecDot(x, qvec),
+ math.VecDot(z, qvec))
+ if numpy.abs(chi - numpy.pi / 2.) < config.EPSILON:
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.HXRD: Given peak is perpendicular to ndir-reference direction (might be inplane/unreachable)")
+ print("XU.HXRD: Given peak is perpendicular to ndir-"
+ "reference direction (might be inplane or "
+ "unreachable)")
if geom == 'hi_lo':
- om = tth/2. + math.VecAngle(z,qvec) # +: high incidence geometry
- phi = numpy.arctan2(math.VecDot(x,qvec),math.VecDot(y,qvec))
+ # +: high incidence geometry
+ om = tth / 2. + math.VecAngle(z, qvec)
+ phi = -numpy.arctan2(
+ math.VecDot(x, qvec),
+ math.VecDot(y, qvec))
elif geom == 'lo_hi':
- om = tth/2. - math.VecAngle(z,qvec) # -: low incidence geometry
- phi = numpy.arctan2(-1*math.VecDot(x,qvec),-1*math.VecDot(y,qvec))
+ # -: low incidence geometry
+ om = tth / 2. - math.VecAngle(z, qvec)
+ phi = -numpy.arctan2(
+ -1 * math.VecDot(x, qvec),
+ -1 * math.VecDot(y, qvec))
elif geom == 'real':
- phi = numpy.arctan2(math.VecDot(x,qvec),math.VecDot(y,qvec))
- if numpy.abs(phi)<=numpy.pi/2.:
+ phi = -numpy.arctan2(
+ math.VecDot(x, qvec),
+ math.VecDot(y, qvec))
+ if numpy.abs(phi) <= numpy.pi / 2.:
sign = +1.
- phi = numpy.arctan2(math.VecDot(x,qvec),math.VecDot(y,qvec))
+ phi = -numpy.arctan2(
+ math.VecDot(x, qvec),
+ math.VecDot(y, qvec))
else:
sign = -1.
- phi = numpy.arctan2(-1*math.VecDot(x,qvec),-1*math.VecDot(y,qvec))
- om = tth/2 + sign * math.VecAngle(z,qvec)
+ phi = -numpy.arctan2(
+ -1 * math.VecDot(x, qvec),
+ -1 * math.VecDot(y, qvec))
+ om = tth / 2 + sign * math.VecAngle(z, qvec)
elif geom == 'realTilt':
phi = 0.
- om = tth/2 + numpy.arctan2(math.VecDot(y,qvec),numpy.sqrt(math.VecDot(z,qvec)**2+math.VecDot(x,qvec)**2))
+ om = tth / 2 + numpy.arctan2(
+ math.VecDot(y, qvec),
+ numpy.sqrt(math.VecDot(z, qvec) ** 2 +
+ math.VecDot(x, qvec) ** 2))
# refraction correction at incidence and exit facet
psi_i = 0.
- psi_d = 0. # needed if refrac is false and full_output is True
+ psi_d = 0. # needed if refrac is false and full_output
if refrac:
- if config.VERBOSITY >= config.DEBUG:
- print("XU.HXRD.Q2Ang: considering refraction correction")
-
beta = tth - om
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.HXRD.Q2Ang: considering refraction "
+ "correction for omega, beta: %.3f %.3f"
+ % (om, beta))
- ki = k * numpy.array([0.,numpy.cos(om),-numpy.sin(om)],dtype=numpy.double)
- kd = k * numpy.array([0.,numpy.cos(beta),numpy.sin(beta)],dtype=numpy.double)
+ ki = k * (numpy.cos(om) * y - numpy.sin(om) * z)
+ kd = k * (numpy.cos(beta) * y + numpy.sin(beta) * z)
# refraction at incidence facet
- cosbi = numpy.abs(numpy.dot(fi,ki)/norm(ki))
- cosb0 = numpy.sqrt(1-n**2*(1-cosbi**2))
-
- ki0 = self.k0 * ( n*ki/norm(ki) - numpy.sign(numpy.dot(fi,ki)) * (n*cosbi-cosb0)*fi )
+ if numpy.dot(fi, ki) > 0:
+ print("XU.HXRD: Warning, incidence facet not hit by "
+ "primary beam! check your input!")
+ om = numpy.nan
+ tth = numpy.nan
+ else:
+ cosbi = numpy.abs(numpy.dot(fi, ki) / norm(ki))
+ cosb0 = numpy.sqrt(1 - n ** 2 * (1 - cosbi ** 2))
+
+ ki0 = self.k0 * (n * ki / norm(ki) -
+ numpy.sign(numpy.dot(fi, ki)) *
+ (n * cosbi - cosb0) * fi)
+ om = math.VecAngle(y, ki0)
+ psi_i = numpy.arcsin(numpy.dot(ki0, x) / self.k0)
+ tth = -1
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.HXRD.Q2Ang: ki,ki0 = %s %s"
+ % (repr(ki), repr(ki0)))
# refraction at exit facet
- cosbd = numpy.abs(numpy.dot(fd,kd)/norm(kd))
- cosb0 = numpy.sqrt(1-n**2*(1-cosbd**2))
-
- kd0 = self.k0 * ( n*kd/norm(kd) - numpy.sign(numpy.dot(fd,kd)) * (n*cosbd-cosb0)*fd )
-
- # observed goniometer angles
-
- om = math.VecAngle(y,ki0)
- tth = math.VecAngle(ki0,kd0)
- psi_i = numpy.arcsin(ki0[0]/self.k0)
- psi_d = numpy.arcsin(kd0[0]/self.k0)
+ if numpy.dot(fd, kd) < 0:
+ print("XU.HXRD: Warning, exit facet not hit by "
+ "diffracted beam! check your input!")
+ om = numpy.nan
+ tth = numpy.nan
+ elif tth == -1:
+ cosbd = numpy.abs(numpy.dot(fd, kd) / norm(kd))
+ cosb0 = numpy.sqrt(1 - n ** 2 * (1 - cosbd ** 2))
+
+ kd0 = self.k0 * (n * kd / norm(kd) -
+ numpy.sign(numpy.dot(fd, kd)) *
+ (n * cosbd - cosb0) * fd)
+ tth = math.VecAngle(ki0, kd0)
+ psi_d = numpy.arcsin(numpy.dot(kd0, x) / self.k0)
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.HXRD.Q2Ang: kd,kd0 = %s %s"
+ % (repr(kd), repr(kd0)))
if geom == 'realTilt':
- angle[0,i] = om
- angle[1,i] = chi
- angle[3,i] = tth
+ angle[0, i] = om
+ angle[1, i] = chi
+ angle[3, i] = tth
else:
- angle[0,i] = om
- angle[2,i] = phi
- angle[3,i] = tth
+ angle[0, i] = om
+ angle[2, i] = phi
+ angle[3, i] = tth
if foutp:
- angle[4,i] = psi_i
- angle[5,i] = psi_d
+ angle[4, i] = psi_i
+ angle[5, i] = psi_d
- if q.shape[1]==1:
+ if q.shape[1] == 1:
angle = angle.flatten()
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.HXRD.Q2Ang: om,chi,phi,tth,[psi_i,psi_d] = %s" %repr(angle))
+ print("XU.HXRD.Q2Ang: om,chi,phi,tth,[psi_i,psi_d] = %s"
+ % repr(angle))
if deg:
return numpy.degrees(angle)
else:
return angle
+
class NonCOP(Experiment):
+
"""
- class describing high angle x-ray diffraction experiments
- the class helps with calculating the angles of Bragg reflections
- as well as helps with analyzing measured data for NON-COPLANAR measurements,
- where the tilt is used to align asymmetric peaks, like in the case of a polefigure
+ class describing high angle x-ray diffraction experiments. The class helps
+ with calculating the angles of Bragg reflections as well as helps with
+ analyzing measured data for NON-COPLANAR measurements, where the tilt is
+ used to align asymmetric peaks, like in the case of a polefigure
measurement.
- the class describes a four circle (omega,twotheta) goniometer to
- help with x-ray diffraction experiments. Linear and area detectors can be treated as
+ The class describes a four circle (omega,twotheta) goniometer to help with
+ x-ray diffraction experiments. Linear and area detectors can be treated as
described in "help self.Ang2Q"
"""
- def __init__(self,idir,ndir,**keyargs):
+
+ def __init__(self, idir, ndir, **keyargs):
"""
initialization routine for the NonCOP Experiment class
@@ -1524,28 +1869,30 @@ class NonCOP(Experiment):
same as for the Experiment base class
"""
- Experiment.__init__(self,idir,ndir,**keyargs)
-
- # initialize Ang2Q conversion
if "qconv" not in keyargs:
- self._A2QConversion = QConversion(['x+','y+','z-'],'x+',[0,1,0],wl=self._wl) # 3S+1D goniometer (standard four-circle goniometer, omega,chi,phi,theta)
- self.Ang2Q = self._A2QConversion
+ # 3S+1D goniometer (standard four-circle goniometer,
+ # omega,chi,phi,theta)
+ keyargs['qconv'] = QConversion(['x+', 'y+', 'z-'],
+ 'x+', [0, 1, 0])
+
+ Experiment.__init__(self, idir, ndir, **keyargs)
- def Ang2Q(self,om,chi,phi,tt,**kwargs):
+ def Ang2Q(self, om, chi, phi, tt, **kwargs):
"""
angular to momentum space conversion for a point detector. Also see
help NonCOP.Ang2Q for procedures which treat line and area detectors
Parameters
----------
- om,chi,phi,tt: sample and detector angles as numpy array, lists or Scalars
- must be given. all arguments must have the same shape or
- length
+ om,chi,phi,tt: sample and detector angles as numpy array, lists or
+ Scalars must be given. All arguments must have the same
+ shape or length. However, if one angle is always the
+ same its enough to give one scalar value.
**kwargs: optional keyword arguments
- delta: giving delta angles to correct the given ones for misalignment
- delta must be an numpy array or list of length 4.
- used angles are than om,chi,phi,tt - delta
+ delta: giving delta angles to correct the given ones for
+ misalignment delta must be an numpy array or list of
+ length 4. Used angles are than om,chi,phi,tt - delta
UB: matrix for conversion from (hkl) coordinates to Q of sample
used to determine not Q but (hkl)
(default: identity matrix)
@@ -1562,7 +1909,7 @@ class NonCOP(Experiment):
# the real function is generated dynamically in the __init__ routine
pass
- def Q2Ang(self,*Q,**keyargs):
+ def Q2Ang(self, *Q, **keyargs):
"""
Convert a reciprocal space vector Q to NON-COPLANAR scattering angles.
The keyword argument trans determines whether Q should be transformed
@@ -1575,14 +1922,15 @@ class NonCOP(Experiment):
or 3 separate lists with qx,qy,qz
optional keyword arguments:
- trans: True/False apply coordinate transformation on Q (default True)
+ trans: True/False apply coordinate transformation on Q
+ (default True)
deg: True/Flase (default True) determines if the
angles are returned in radians or degree
Returns
-------
a numpy array of shape (4) with four scattering angles which are
- [omega,chi,phi,twotheta]
+ [omega, chi, phi, twotheta]
omega: sample rocking angle
chi: sample tilt
@@ -1591,18 +1939,20 @@ class NonCOP(Experiment):
"""
for k in keyargs.keys():
- if k not in ['trans','deg']:
- raise Exception("unknown keyword argument given: allowed are 'trans': coordinate transformation flag, 'deg': degree-flag")
-
+ if k not in ['trans', 'deg']:
+ raise Exception("unknown keyword argument given: allowed are "
+ "'trans': coordinate transformation flag, "
+ "'deg': degree-flag")
+
# collect the q-space input
- if len(Q)<3:
+ if len(Q) < 3:
Q = Q[0]
- if len(Q)<3:
+ if len(Q) < 3:
raise InputError("need 3 q-space vector components")
- if isinstance(Q,(list,tuple)):
- q = numpy.array(Q,dtype=numpy.double)
- elif isinstance(Q,numpy.ndarray):
+ if isinstance(Q, (list, tuple)):
+ q = numpy.array(Q, dtype=numpy.double)
+ elif isinstance(Q, numpy.ndarray):
q = Q
else:
raise TypeError("Q vector must be a list, tuple or numpy array")
@@ -1610,7 +1960,7 @@ class NonCOP(Experiment):
# reshape input to have the same q array for all possible
# types of different input
if len(q.shape) != 2:
- q = q.reshape(3,1)
+ q = q.reshape(3, 1)
if 'trans' in keyargs:
trans = keyargs['trans']
@@ -1622,46 +1972,51 @@ class NonCOP(Experiment):
else:
deg = True
- angle = numpy.zeros((4,q.shape[1]))
+ angle = numpy.zeros((4, q.shape[1]))
# set parameters for the calculation
- z = self.Transform(self.ndir) # z
- y = self.Transform(self.idir) # y
- x = self.Transform(self.scatplane) # x
+ z = self.Transform(self.ndir) # z
+ y = self.Transform(self.idir) # y
+ x = self.Transform(self.scatplane) # x
for i in range(q.shape[1]):
- qvec = q[:,i]
+ qvec = q[:, i]
if trans:
qvec = self.Transform(qvec)
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.HXRD.Q2Ang: qvec= %s" %repr(qvec))
+ print("XU.HXRD.Q2Ang: qvec= %s" % repr(qvec))
qa = math.VecNorm(qvec)
- tth = 2.*numpy.arcsin(qa/2./self.k0)
- om = tth/2.
+ tth = 2. * numpy.arcsin(qa / 2. / self.k0)
+ om = tth / 2.
- #calculation of the sample azimuth
- phi = numpy.arctan2(math.VecDot(x,qvec),math.VecDot(y,qvec)) - numpy.pi/2. # the sign depends on the phi movement direction
+ # calculation of the sample azimuth
+ # the sign depends on the phi movement direction
+ phi = -1 * numpy.arctan2(
+ math.VecDot(x, qvec),
+ math.VecDot(y, qvec)) - numpy.pi / 2.
- chi = math.VecAngle(z,qvec)
+ chi = (math.VecAngle(z, qvec))
- angle[0,i] = om
- angle[1,i] = chi
- angle[2,i] = phi
- angle[3,i] = tth
+ angle[0, i] = om
+ angle[1, i] = chi
+ angle[2, i] = phi
+ angle[3, i] = tth
- if q.shape[1]==1:
+ if q.shape[1] == 1:
angle = angle.flatten()
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.HXRD.Q2Ang: [om,chi,phi,tth] = %s" %repr(angle))
+ print("XU.HXRD.Q2Ang: [om,chi,phi,tth] = %s" % repr(angle))
if deg:
return numpy.degrees(angle)
else:
return angle
+
class GID(Experiment):
+
"""
class describing grazing incidence x-ray diffraction experiments
the class helps with calculating the angles of Bragg reflections
@@ -1671,8 +2026,12 @@ class GID(Experiment):
goniometer to help with GID experiments at the ROTATING ANODE.
3D data can be treated with the use of linear and area detectors.
see help self.Ang2Q
+
+ Using this class the default sample surface orientation is determined by
+ the inner most sample rotation (which is usually the azimuth motor).
"""
- def __init__(self,idir,ndir,**keyargs):
+
+ def __init__(self, idir, ndir, **keyargs):
"""
initialization routine for the GID Experiment class
@@ -1685,29 +2044,17 @@ class GID(Experiment):
----------
same as for the Experiment base class
"""
- Experiment.__init__(self,idir,ndir,**keyargs)
+ if 'sampleor' not in keyargs:
+ keyargs['sampleor'] = 'sam'
- # initialize Ang2Q conversion
if "qconv" not in keyargs:
- self._A2QConversion = QConversion(['z-','x+'],['x+','z-'],[0,1,0],wl=self._wl) # 2S+2D goniometer
- self.Ang2Q = self._A2QConversion
-
- def _set_transform(self,v1,v2,v3):
- """
- set new transformation of the coordinate system to use in the experimental class
- """
- self._t1 = math.CoordinateTransform(v1,v2,v3) # turn idir to Y and ndir to Z
-
- yi = self._A2QConversion.r_i
- isc = self._A2QConversion.sampleAxis[-1]
- zi = numpy.abs(math.getVector(isc))
- xi = math.VecUnit(numpy.cross(yi,zi))
- # turn r_i to Y and Z define by detector rotation plane
- self._t2 = math.CoordinateTransform(xi,yi,zi)
+ # 2S+2D goniometer
+ keyargs['qconv'] = QConversion(['z-', 'x+'], ['x+', 'z-'],
+ [0, 1, 0])
- self._transform = math.Transform(numpy.dot(self._t2.imatrix,self._t1.matrix))
+ Experiment.__init__(self, idir, ndir, **keyargs)
- def Q2Ang(self,Q,trans=True,deg=True,**kwargs):
+ def Q2Ang(self, Q, trans=True, deg=True, **kwargs):
"""
calculate the GID angles needed in the experiment
the inplane reference direction defines the direction were
@@ -1726,22 +2073,25 @@ class GID(Experiment):
Returns
-------
- a numpy array of shape (4) with the four GID scattering angles which are
- [alpha_i,azimuth,twotheta,beta]
+ a numpy array of shape (4) with the four GID scattering angles which
+ are [alpha_i, azimuth, twotheta, beta]
alpha_i: incidence angle to surface (at the moment always 0)
- azimuth: sample rotation with respect to the inplane reference direction
+ azimuth: sample rotation with respect to the inplane reference
+ direction
twotheta: scattering angle
beta: exit angle from surface (at the moment always 0)
"""
for k in kwargs.keys():
- if k not in ['trans','deg']:
- raise Exception("unknown keyword argument given: allowed are 'trans': coordinate transformation flag, 'deg': degree-flag")
-
- if isinstance(Q,list):
- q = numpy.array(Q,dtype=numpy.double)
- elif isinstance(Q,numpy.ndarray):
+ if k not in ['trans', 'deg']:
+ raise Exception("unknown keyword argument given: allowed are "
+ "'trans': coordinate transformation flag, "
+ "'deg': degree-flag")
+
+ if isinstance(Q, list):
+ q = numpy.array(Q, dtype=numpy.double)
+ elif isinstance(Q, numpy.ndarray):
q = Q
else:
raise TypeError("Q vector must be a list or numpy array")
@@ -1750,50 +2100,53 @@ class GID(Experiment):
q = self.Transform(q)
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.GID.Q2Ang: q = %s" %repr(q))
+ print("XU.GID.Q2Ang: q = %s" % repr(q))
# set parameters for the calculation
- z = self.Transform(self.ndir) # z
- y = self.Transform(self.idir) # y
- x = self.Transform(self.scatplane) # x
+ z = self.Transform(self.ndir) # z
+ y = self.Transform(self.idir) # y
+ x = self.Transform(self.scatplane) # x
# check if reflection is inplane
- if numpy.abs(math.VecDot(q,z)) >= 0.001:
- raise InputError("Reflection not reachable in GID geometry (Q: %s)" %str(q))
+ if numpy.abs(math.VecDot(q, z)) >= 0.001:
+ raise InputError("Reflection not reachable in GID geometry (Q: %s)"
+ % str(q))
# calculate angle to inplane reference direction
- aref = numpy.arctan2(math.VecDot(x,q),math.VecDot(y,q))
+ aref = numpy.arctan2(math.VecDot(x, q), math.VecDot(y, q))
# calculate scattering angle
qa = math.VecNorm(q)
- tth = 2.*numpy.arcsin(qa/2./self.k0)
- azimuth = numpy.pi/2 + aref + tth/2.
+ tth = 2. * numpy.arcsin(qa / 2. / self.k0)
+ azimuth = numpy.pi / 2 + aref + tth / 2.
if deg:
- ang = [0,numpy.degrees(azimuth),numpy.degrees(tth),0]
+ ang = [0, numpy.degrees(azimuth), numpy.degrees(tth), 0]
else:
- ang = [0,azimuth,tth,0]
+ ang = [0, azimuth, tth, 0]
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.GID.Q2Ang: [ai,azimuth,tth,beta] = %s \n difference to inplane reference which is %5.2f" %(str(ang),aref) )
+ print("XU.GID.Q2Ang: [ai,azimuth,tth,beta] = %s \n difference to "
+ "inplane reference which is %5.2f" % (str(ang), aref))
return ang
- def Ang2Q(self,ai,phi,tt,beta,**kwargs):
+ def Ang2Q(self, ai, phi, tt, beta, **kwargs):
"""
angular to momentum space conversion for a point detector. Also see
help GID.Ang2Q for procedures which treat line and area detectors
Parameters
----------
- ai,phi,tt,beta: sample and detector angles as numpy array, lists or Scalars
- must be given. all arguments must have the same shape or
- length
+ ai,phi,tt,beta: sample and detector angles as numpy array, lists or
+ Scalars must be given. All arguments must have the
+ same shape or length. However, if one angle is always
+ the same its enough to give one scalar value.
**kwargs: optional keyword arguments
- delta: giving delta angles to correct the given ones for misalignment
- delta must be an numpy array or list of length 4.
- used angles are than ai,phi,tt,beta - delta
+ delta: giving delta angles to correct the given ones for
+ misalignment delta must be an numpy array or list of
+ length 4. Used angles are than ai,phi,tt,beta - delta
UB: matrix for conversion from (hkl) coordinates to Q of sample
used to determine not Q but (hkl)
(default: identity matrix)
@@ -1809,7 +2162,9 @@ class GID(Experiment):
# the real function is generated dynamically in the __init__ routine
pass
+
class GISAXS(Experiment):
+
"""
class describing grazing incidence x-ray diffraction experiments
the class helps with calculating the angles of Bragg reflections
@@ -1820,7 +2175,8 @@ class GISAXS(Experiment):
3D data can be treated with the use of linear and area detectors.
see help self.Ang2Q
"""
- def __init__(self,idir,ndir,**keyargs):
+
+ def __init__(self, idir, ndir, **keyargs):
"""
initialization routine for the GISAXS Experiment class
@@ -1832,31 +2188,32 @@ class GISAXS(Experiment):
same as for the Experiment base class
"""
- Experiment.__init__(self,idir,ndir,**keyargs)
-
if "qconv" not in keyargs:
- # initialize Ang2Q conversion
- self._A2QConversion = QConversion(['x+'],['x+','z-'],[0,1,0],wl=self._wl) # 1S+2D goniometer
- self.Ang2Q = self._A2QConversion
+ # 1S+2D goniometer
+ keyargs['qconv'] = QConversion(['x+'], ['x+', 'z-'],
+ [0, 1, 0])
- def Q2Ang(self,Q,trans=True,deg=True,**kwargs):
+ Experiment.__init__(self, idir, ndir, **keyargs)
+
+ def Q2Ang(self, Q, trans=True, deg=True, **kwargs):
pass
- def Ang2Q(self,ai,tt,beta,**kwargs):
+ def Ang2Q(self, ai, tt, beta, **kwargs):
"""
angular to momentum space conversion for a point detector. Also see
help GISAXS.Ang2Q for procedures which treat line and area detectors
Parameters
----------
- ai,tt,beta: sample and detector angles as numpy array, lists or Scalars
- must be given. all arguments must have the same shape or
- length
+ ai,tt,beta: sample and detector angles as numpy array, lists or
+ Scalars must be given. all arguments must have the same
+ shape or length. Howevver, if one angle is always the same
+ its enough to give one scalar value.
**kwargs: optional keyword arguments
- delta: giving delta angles to correct the given ones for misalignment
- delta must be an numpy array or list of length 3.
- used angles are than ai,tt,beta - delta
+ delta: giving delta angles to correct the given ones for
+ misalignment delta must be an numpy array or list of
+ length 3. Used angles are than ai,tt,beta - delta
UB: matrix for conversion from (hkl) coordinates to Q of sample
used to determine not Q but (hkl)
(default: identity matrix)
@@ -1872,12 +2229,15 @@ class GISAXS(Experiment):
# the real function is generated dynamically in the __init__ routine
pass
+
class Powder(Experiment):
+
"""
Experimental class for powder diffraction
This class is able to simulate a powder spectrum for the given material
"""
- def __init__(self,mat,**keyargs):
+
+ def __init__(self, mat, **keyargs):
"""
the class is initialized with xrayutilities.materials.Material instance
@@ -1888,19 +2248,22 @@ class Powder(Experiment):
keyargs: optional keyword arguments
same as for the Experiment base class
"""
- Experiment.__init__(self,[0,1,0],[0,0,1],**keyargs)
- if isinstance(mat,materials.Material):
+ if isinstance(mat, materials.Material):
self.mat = mat
else:
- raise TypeError("mat must be an instance of class xrayutilities.materials.Material")
+ raise TypeError("mat must be an instance of class "
+ "xrayutilities.materials.Material")
- self.digits = 5 # number of significant digits, needed to identify equal floats
+ # number of significant digits, needed to identify equal floats
+ self.digits = 5
self.qpos = None
- def PowderIntensity(self,tt_cutoff=180):
+ Experiment.__init__(self, [0, 1, 0], [0, 0, 1], **keyargs)
+
+ def PowderIntensity(self, tt_cutoff=180):
"""
- Calculates the powder intensity and positions up to an angle of tt_cutoff (deg)
- and stores the result in:
+ Calculates the powder intensity and positions up to an angle of
+ tt_cutoff (deg) and stores the result in:
data .... array with intensities
ang ..... angular position of intensities
@@ -1908,35 +2271,45 @@ class Powder(Experiment):
"""
# calculate maximal Bragg indices
- hmax = int(numpy.ceil(norm(self.mat.lattice.a1)*self.k0/numpy.pi*numpy.sin(numpy.radians(tt_cutoff/2.))))
+ hmax = int(numpy.ceil(norm(self.mat.lattice.a1) *
+ self.k0 / numpy.pi *
+ numpy.sin(numpy.radians(tt_cutoff / 2.))))
hmin = -hmax
- kmax = int(numpy.ceil(norm(self.mat.lattice.a2)*self.k0/numpy.pi*numpy.sin(numpy.radians(tt_cutoff/2.))))
+ kmax = int(numpy.ceil(norm(self.mat.lattice.a2) *
+ self.k0 / numpy.pi *
+ numpy.sin(numpy.radians(tt_cutoff / 2.))))
kmin = -kmax
- lmax = int(numpy.ceil(norm(self.mat.lattice.a3)*self.k0/numpy.pi*numpy.sin(numpy.radians(tt_cutoff/2.))))
+ lmax = int(numpy.ceil(norm(self.mat.lattice.a3) *
+ self.k0 / numpy.pi *
+ numpy.sin(numpy.radians(tt_cutoff / 2.))))
lmin = -lmax
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.Powder.PowderIntensity: tt_cutoff; (hmax,kmax,lmax): %6.2f (%d,%d,%d)" %(tt_cutoff,hmax,kmax,lmax))
+ print("XU.Powder.PowderIntensity: tt_cutoff; (hmax,kmax,lmax): "
+ "%6.2f (%d,%d,%d)" % (tt_cutoff, hmax, kmax, lmax))
qlist = []
qabslist = []
hkllist = []
- qmax = numpy.sqrt(2)*self.k0*numpy.sqrt(1-numpy.cos(numpy.radians(tt_cutoff)))
+ qmax = numpy.sqrt(2) * self.k0 * numpy.sqrt(
+ 1 - numpy.cos(numpy.radians(tt_cutoff)))
# calculate structure factor for each reflex
- for h in range(hmin,hmax+1):
- for k in range(kmin,kmax+1):
- for l in range(lmin,lmax+1):
- q = self.mat.Q(h,k,l)
- if norm(q)<qmax:
+ for h in range(hmin, hmax + 1):
+ for k in range(kmin, kmax + 1):
+ for l in range(lmin, lmax + 1):
+ q = self.mat.Q(h, k, l)
+ if norm(q) < qmax:
qlist.append(q)
- hkllist.append([h,k,l])
- qabslist.append(numpy.round(norm(q),self.digits))
+ hkllist.append([h, k, l])
+ qabslist.append(numpy.round(norm(q), self.digits))
- qabs = numpy.array(qabslist,dtype=numpy.double)
- s = self.mat.StructureFactorForQ(qlist,self.energy)
- r = numpy.absolute(s)**2
+ qabs = numpy.array(qabslist, dtype=numpy.double)
+ s = self.mat.StructureFactorForQ(qlist, self.energy)
+ r = numpy.absolute(s) ** 2
- _tmp_data = numpy.zeros(r.size,dtype=[('q',numpy.double),('r',numpy.double),('hkl',list)])
+ _tmp_data = numpy.zeros(r.size, dtype=[('q', numpy.double),
+ ('r', numpy.double),
+ ('hkl', list)])
_tmp_data['q'] = qabs
_tmp_data['r'] = r
_tmp_data['hkl'] = hkllist
@@ -1945,51 +2318,57 @@ class Powder(Experiment):
self.qpos = [0]
self.data = [0]
- self.hkl = [[0,0,0]]
+ self.hkl = [[0, 0, 0]]
for r in _tmp_data:
if r[0] == self.qpos[-1]:
self.data[-1] += r[1]
- elif numpy.round(r[1],self.digits) != 0.:
+ elif numpy.round(r[1], self.digits) != 0.:
self.qpos.append(r[0])
self.data.append(r[1])
self.hkl.append(r[2])
# cat first element to get rid of q = [0,0,0] divergence
- self.qpos = numpy.array(self.qpos[1:],dtype=numpy.double)
+ self.qpos = numpy.array(self.qpos[1:], dtype=numpy.double)
self.ang = self.Q2Ang(self.qpos)
- self.data = numpy.array(self.data[1:],dtype=numpy.double)
+ self.data = numpy.array(self.data[1:], dtype=numpy.double)
self.hkl = self.hkl[1:]
# correct data for polarization and lorentzfactor and unit cell volume
# see L.S. Zevin : Quantitative X-Ray Diffractometry
# page 18ff
- polarization_factor = (1+numpy.cos(numpy.radians(2*self.ang))**2)/2.
- lorentz_factor = 1./(numpy.sin(numpy.radians(self.ang))**2*numpy.cos(numpy.radians(self.ang)))
+ polarization_factor = (1 +
+ numpy.cos(numpy.radians(2 * self.ang)) ** 2) / 2
+ lorentz_factor = 1. / (numpy.sin(numpy.radians(self.ang)) ** 2 *
+ numpy.cos(numpy.radians(self.ang)))
unitcellvol = self.mat.lattice.UnitCellVolume()
- self.data = self.data * polarization_factor * lorentz_factor / unitcellvol**2
+ self.data = (self.data * polarization_factor *
+ lorentz_factor / unitcellvol ** 2)
- def Convolute(self,stepwidth,width,min=0,max=None):
+ def Convolute(self, stepwidth, width, min=0, max=None):
"""
- Convolutes the intensity positions with Gaussians with width in momentum space
- of "width". returns array of angular positions with corresponding intensity
+ Convolutes the intensity positions with Gaussians with width in
+ momentum space of "width". returns array of angular positions with
+ corresponding intensity
theta ... array with angular positions
int ..... intensity at the positions ttheta
"""
- if not max: max= 2*self.k0
+ if not max:
+ max = 2 * self.k0
# convolute each peak with a gaussian and add them up
- qcoord = numpy.arange(min,max,stepwidth)
+ qcoord = numpy.arange(min, max, stepwidth)
theta = self.Q2Ang(qcoord)
- intensity = numpy.zeros(theta.size,dtype=numpy.double)
+ intensity = numpy.zeros(theta.size, dtype=numpy.double)
for i in range(self.ang.size):
- intensity += math.Gauss1d(qcoord,self.qpos[i],width,self.data[i],0)
+ intensity += math.Gauss1d(qcoord, self.qpos[i], width,
+ self.data[i], 0)
- return theta,intensity
+ return theta, intensity
- def _Ang2Q(self,th,deg=True):
+ def _Ang2Q(self, th, deg=True):
"""
Converts theta angles to reciprocal space positions
returns the absolute value of momentum transfer
@@ -1999,17 +2378,17 @@ class Powder(Experiment):
else:
lth = th
- qpos = 2*self.k0*numpy.sin(lth)
+ qpos = 2 * self.k0 * numpy.sin(lth)
return qpos
- def Q2Ang(self,qpos,deg=True):
+ def Q2Ang(self, qpos, deg=True):
"""
Converts reciprocal space values to theta angles
"""
- th = numpy.arcsin(qpos/(2*self.k0))
+ th = numpy.arcsin(qpos / (2 * self.k0))
if deg:
- th= numpy.degrees(th)
+ th = numpy.degrees(th)
return th
@@ -2019,16 +2398,22 @@ class Powder(Experiment):
"""
ostr = "\nPowder diffraction object \n"
ostr += "-------------------------\n"
- ostr += "Material: "+ self.mat.name + "\n"
+ ostr += "Material: " + self.mat.name + "\n"
ostr += "Lattice:\n" + self.mat.lattice.__str__()
- if self.qpos != None:
+ if self.qpos is not None:
max = self.data.max()
ostr += "\nReflections: \n"
ostr += "--------------\n"
- ostr += " h k l | tth | |Q| | Int | Int (%)\n"
- ostr += " ---------------------------------------------------------------\n"
+ ostr += (" h k l | tth | |Q| |"
+ "Int | Int (%)\n")
+ ostr += (" ------------------------------------"
+ "---------------------------\n")
for i in range(self.qpos.size):
- ostr += "%15s %8.4f %8.3f %10.2f %10.2f\n" % (self.hkl[i].__str__(), 2*self.ang[i],self.qpos[i],self.data[i], self.data[i]/max*100.)
+ ostr += ("%15s %8.4f %8.3f %10.2f %10.2f\n"
+ % (self.hkl[i].__str__(),
+ 2 * self.ang[i],
+ self.qpos[i],
+ self.data[i],
+ self.data[i] / max * 100.))
return ostr
-
diff --git a/xrayutilities/gridder.py b/xrayutilities/gridder.py
index 70ea52e..b65cbba 100644
--- a/xrayutilities/gridder.py
+++ b/xrayutilities/gridder.py
@@ -13,9 +13,10 @@
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
-# Copyright (C) 2009-2010,2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2010, 2013
+# Eugen Wintersberger <eugen.wintersberger at desy.de>
# Copyright (C) 2009 Mario Keplinger <mario.keplinger at jku.at>
-# Copyright (C) 2009-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2009-2014 Dominik Kriegner <dominik.kriegner at gmail.com>
import numpy
@@ -23,23 +24,10 @@ from . import cxrayutilities
from . import exception
from . import config
-def check_array(a,dtype):
- """
- Check if an array fits the requirements for the C-code and returns it
- back to the callee. Such arrays must be aligned and C_CONTIGUOUS which
- means that they have to follow C-ordering.
-
- Parameters
- ----------
- a ............ array to check
- dtype ........ numpy data type
- """
- return numpy.require(a,dtype=dtype,requirements=["ALIGNED","C_CONTIGUOUS"])
-
-def delta(min_value,max_value,n):
+def delta(min_value, max_value, n):
"""
- Compute the stepsize along an axis of a grid.
+ Compute the stepsize along an axis of a grid.
Parameters
----------
@@ -47,12 +35,15 @@ def delta(min_value,max_value,n):
max_value ........... axis maximum value
n ................... number of steps
"""
+ if n != 1:
+ return (float(max_value) - float(min_value)) / float(n - 1)
+ else:
+ return numpy.inf
- return (max_value-min_value)/(n-1)
-def axis(min_value,max_value,n):
+def axis(min_value, max_value, n):
"""
- Compute the a grid axis.
+ Compute the a grid axis.
Parameters
----------
@@ -61,75 +52,155 @@ def axis(min_value,max_value,n):
n ................... number of steps
"""
- d = delta(min_value,max_value,n)
- a = min_value + d*numpy.arange(0,n)
+ if n != 1:
+ d = delta(min_value, max_value, n)
+ a = min_value + d * numpy.arange(0, n)
+ else:
+ a = (min_value + max_value) / 2.
return a
+
def ones(*args):
"""
- Compute ones for matrix generation. The shape is determined by the number of
- input arguments.
+ Compute ones for matrix generation. The shape is determined by the number
+ of input arguments.
"""
- return numpy.ones(args,dtype=numpy.double)
+ return numpy.ones(args, dtype=numpy.double)
class Gridder(object):
+
+ """
+ Basis class for gridders in xrayutilities. A gridder is a function mapping
+ irregular spaced data onto a regular grid by binning the data into equally
+ sized elements.
+
+ There are different ways of defining the regular grid of a Gridder. In
+ xrayutilities the data bins extend beyond the data range in the input data,
+ but the given position being the center of these bins, extends from the
+ minimum to the maximum of the data! The main motivation for this was to
+ create a Gridder, which when feeded with N equidistant data points and
+ gridded with N bins would not change the data position (not the case with
+ numpy.histogramm functions!). Of course this leads to the fact that for
+ homogeneous point density the first and last bin in any direction are not
+ filled as the other bins.
+
+ A different definition is used by numpy histogram functions where the bins
+ extend only to the end of the data range. (see numpy histogram,
+ histrogram2d, ...)
+ """
+
def __init__(self):
"""
- Basis class for gridders in xrayutilities. A gridder is a function mapping
- irregular spaced data onto a regular grid by binning the data into equally
- sized elements
+ Constructor defining default properties of any Gridder class
"""
self.flags = 0
- if config.VERBOSITY >= config.INFO_ALL:
- self.flags = self.flags|16 # set verbosity flag
+ # by default every call to gridder will start a new gridding
+ self.keep_data = False
+ self.normalize = True
+ # flag to allow for sequential gridding with fixed data range
+ self.fixed_range = False
- def Normalize(self,bool):
- self.flags = self.flags^4
+ # no data initialization necessary in c-code
+ self.flags = self.flags | 1
- def KeepData(self,bool):
- if not bool==True or bool==False:
- raise TypeError("Keep Data flag must be a boolan value (True/False)!")
+ if config.VERBOSITY >= config.INFO_ALL:
+ self.flags = self.flags | 16 # set verbosity flag
+
+ def Normalize(self, bool):
+ """
+ set or unset the normalization flag. Normalization needs to be done to
+ obtain proper gridding but may want to be disabled in certain cases
+ when sequential gridding is performed
+ """
+ if bool not in [False, True]:
+ raise TypeError("Normalize flag must be a boolan value "
+ "(True/False)!")
+ self.normalize = bool
+ if bool:
+ self.flags = self.flags & (255 - 4)
+ else:
+ self.flags = self.flags ^ 4
+
+ def KeepData(self, bool):
+ if bool not in [False, True]:
+ raise TypeError("Keep Data flag must be a boolan value"
+ "(True/False)!")
self.keep_data = bool
+ def __get_data(self):
+ """
+ return gridded data (performs normalization if switched on)
+ """
+ if self.normalize:
+ tmp = numpy.copy(self._gdata)
+ mask = (self._gnorm != 0)
+ tmp[mask] /= self._gnorm[mask].astype(numpy.float)
+ return tmp
+ else:
+ return self._gdata.copy()
+
+ data = property(__get_data)
+
+ def Clear(self):
+ """
+ Clear so far gridded data to reuse this instance of the Gridder
+ """
+ try:
+ self._gdata[...] = 0
+ self._gnorm[...] = 0
+ except:
+ pass
+
class Gridder1D(Gridder):
- def __init__(self,nx):
+
+ def __init__(self, nx):
Gridder.__init__(self)
+ if nx <= 0:
+ raise InputError('nx must be a positiv integer!')
self.nx = nx
self.xmin = 0
self.xmax = 0
-
- self.gdata = numpy.zeros(nx,dtype=numpy.double)
- self.gnorm = numpy.zeros(nx,dtype=numpy.double)
+ self._gdata = numpy.zeros(nx, dtype=numpy.double)
+ self._gnorm = numpy.zeros(nx, dtype=numpy.double)
def __get_xaxis(self):
"""
Returns the xaxis of the gridder
the returned values correspond to the center of the data bins used by
- the numpy.histogram function
+ the gridding algorithm
"""
- dx = (self.xmax-self.xmin)/(self.nx)
- ax = self.xmin+dx*numpy.arange(0,self.nx) + dx/2.
- return ax
-
- def __get_data(self):
- return self.gdata.copy()
+ return axis(self.xmin, self.xmax, self.nx)
xaxis = property(__get_xaxis)
- data = property(__get_data)
- def Clear(self):
- self.gdata[...] = 0
- self.gnorm[...] = 0
+ def dataRange(self, min, max, fixed=True):
+ """
+ define minimum and maximum data range, usually this is deduced
+ from the given data automatically, however, for sequential
+ gridding it is useful to set this before the first call of the
+ gridder. data outside the range are simply ignored
- def __call__(self,*args):
+ Parameters
+ ----------
+ min: minimum value of the gridding range
+ max: maximum value of the gridding range
+ fixed: flag to turn fixed range gridding on (True (default))
+ or of (False)
"""
- Perform gridding on a set of data.
+ self.fixed_range = fixed
+ self.xmin = min
+ self.xmax = max
+
+ def __call__(self, *args):
+ """
+ Perform gridding on a set of data. After running the gridder
+ the 'data' object in the class is holding the gridded data.
Parameters
----------
@@ -137,35 +208,89 @@ class Gridder1D(Gridder):
data ............ numpy array of arbitrary shape with data values
"""
+ if not self.keep_data:
+ self.Clear()
+
x = args[0]
data = args[1]
+
+ if isinstance(x, (list, tuple, numpy.float, numpy.int)):
+ x = numpy.array(x)
+ if isinstance(data, (list, tuple, numpy.float, numpy.int)):
+ data = numpy.array(data)
+
x = x.reshape(x.size)
data = data.reshape(data.size)
- if x.size!=data.size:
- raise exception.InputError("XU.Gridder1D: size of given datasets (x,data) is not equal!")
+ if x.size != data.size:
+ raise exception.InputError("XU.Gridder1D: size of given datasets "
+ "(x,data) is not equal!")
- # require correct aligned memory for input arrays
- x = numpy.require(x,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
- data = numpy.require(data,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+ if not self.fixed_range:
+ # assume that with setting keep_data the user wants to call the
+ # gridder more often and obtain a reasonable result
+ self.dataRange(x.min(), x.max(), self.keep_data)
- dx = (self.xmax-self.xmin)/(self.nx) # no -1 here to be consistent with numpy.histogram
+ # remove normalize flag for C-code, normalization is always performed
+ # in python
+ flags = self.flags ^ 4
+ cxrayutilities.gridder1d(x, data, self.nx, self.xmin, self.xmax,
+ self._gdata, self._gnorm, flags)
- # use only non-NaN data values
- mask = numpy.invert(numpy.isnan(data))
- ldata = data[mask]
- lx = x[mask]
- self.xmin = lx.min()
- self.xmax = lx.max()
+class npyGridder1D(Gridder1D):
- # grid the data using numpy histogram
- self.gdata,bins = numpy.histogram(lx,weights=ldata,bins=self.nx)
- self.gnorm,bins = numpy.histogram(lx,bins=self.nx)
+ def __get_xaxis(self):
+ """
+ Returns the xaxis of the gridder
+ the returned values correspond to the center of the data bins used by
+ the numpy.histogram function
+ """
+ # no -1 here to be consistent with numpy.histogram
+ dx = (float(self.xmax - self.xmin)) / float(self.nx)
+ ax = self.xmin + dx * numpy.arange(0, self.nx) + dx / 2.
+ return ax
+
+ xaxis = property(__get_xaxis)
+
+ def __call__(self, *args):
+ """
+ Perform gridding on a set of data. After running the gridder
+ the 'data' object in the class is holding the gridded data.
+
+ Parameters
+ ----------
+ x ............... numpy array of arbitrary shape with x positions
+ data ............ numpy array of arbitrary shape with data values
+ """
- if self.flags != self.flags|4:
- self.gdata[self.gnorm!=0] /= self.gnorm[self.gnorm!=0].astype(numpy.float)
+ x = args[0]
+ data = args[1]
+ x = x.reshape(x.size)
+ data = data.reshape(data.size)
+ if x.size != data.size:
+ raise exception.InputError("XU.Gridder1D: size of given datasets "
+ "(x,data) is not equal!")
+ # use only non-NaN data values
+ mask = numpy.invert(numpy.isnan(data))
+ ldata = data[mask]
+ lx = x[mask]
+ if not self.fixed_range:
+ # assume that with setting keep_data the user wants to call the
+ # gridder more often and obtain a reasonable result
+ self.dataRange(lx.min(), lx.max(), self.keep_data)
+ # grid the data using numpy histogram
+ tmpgdata, bins = numpy.histogram(lx, weights=ldata, bins=self.nx,
+ range=(self.xmin, self.xmax))
+ tmpgnorm, bins = numpy.histogram(lx, bins=self.nx,
+ range=(self.xmin, self.xmax))
+ if self.keep_data:
+ self._gnorm += tmpgnorm
+ self._gdata += tmpgdata
+ else:
+ self._gnorm = tmpgnorm
+ self._gdata = tmpgdata
diff --git a/xrayutilities/gridder2d.py b/xrayutilities/gridder2d.py
index ac2d9fc..47a005c 100644
--- a/xrayutilities/gridder2d.py
+++ b/xrayutilities/gridder2d.py
@@ -13,7 +13,8 @@
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
-# Copyright (C) 2009-2010,2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2010,2013
+# Eugen Wintersberger <eugen.wintersberger at desy.de>
# Copyright (C) 2009 Mario Keplinger <mario.keplinger at jku.at>
# Copyright (C) 2009-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
@@ -24,19 +25,25 @@ from . import exception
from . import config
from .gridder import Gridder
-from .gridder import check_array
from .gridder import delta
from .gridder import axis
from .gridder import ones
+
class Gridder2D(Gridder):
- def __init__(self,nx,ny):
+
+ def __init__(self, nx, ny):
Gridder.__init__(self)
- self.xmin = 0
- self.ymin = 0
- self.xmax = 0
- self.ymax = 0
+ # check input
+ if nx <= 0 or ny <= 0:
+ raise exception.InputError('Neither nx nor ny can be smaller'
+ 'than 1!')
+
+ self.xmin = None
+ self.ymin = None
+ self.xmax = None
+ self.ymax = None
self.nx = nx
self.ny = ny
@@ -45,20 +52,17 @@ class Gridder2D(Gridder):
def _allocate_memory(self):
"""
- Class method to allocate memory for the gridder based on the nx,ny
+ Class method to allocate memory for the gridder based on the nx,ny
class attributes.
"""
-
- self.gdata = numpy.zeros((self.nx,self.ny),dtype=numpy.double)
- self.gdata = check_array(self.gdata,numpy.double)
- self.gnorm = numpy.zeros((self.nx,self.ny),dtype=numpy.double)
- self.gnorm = check_array(self.gnorm,numpy.double)
+ self._gdata = numpy.zeros((self.nx, self.ny), dtype=numpy.double)
+ self._gnorm = numpy.zeros((self.nx, self.ny), dtype=numpy.double)
- def SetResolution(self,nx,ny):
+ def SetResolution(self, nx, ny):
"""
Reset the resolution of the gridder. In this case the original data
- stored in the object will be deleted.
+ stored in the object will be deleted.
Parameters
----------
@@ -71,35 +75,46 @@ class Gridder2D(Gridder):
self._allocate_memory()
def __get_xaxis(self):
- return axis(self.xmin,self.xmax,self.nx)
+ return axis(self.xmin, self.xmax, self.nx)
def __get_yaxis(self):
- return axis(self.ymin,self.ymax,self.ny)
+ return axis(self.ymin, self.ymax, self.ny)
def __get_xmatrix(self):
- return ones(self.nx,self.ny)*self.xaxis[:,numpy.newaxis]
+ return ones(self.nx, self.ny) * self.xaxis[:, numpy.newaxis]
def __get_ymatrix(self):
- return ones(self.nx,self.ny)*self.yaxis[numpy.newaxis,:]
-
- def __get_data(self):
- return self.gdata.copy()
+ return ones(self.nx, self.ny) * self.yaxis[numpy.newaxis, :]
yaxis = property(__get_yaxis)
xaxis = property(__get_xaxis)
xmatrix = property(__get_xmatrix)
ymatrix = property(__get_ymatrix)
- data = property(__get_data)
+ def dataRange(self, xmin, xmax, ymin, ymax, fixed=True):
+ """
+ define minimum and maximum data range, usually this is deduced
+ from the given data automatically, however, for sequential
+ gridding it is useful to set this before the first call of the
+ gridder. data outside the range are simply ignored
- def Clear(self):
- self.gdata[...] = 0
- self.gnorm[...] = 0
-
+ Parameters
+ ----------
+ xmin,ymin: minimum value of the gridding range in x,y
+ xmax,ymax: maximum value of the gridding range in x,y
+ fixed: flag to turn fixed range gridding on (True (default))
+ or of (False)
+ """
+ self.fixed_range = fixed
+ self.xmin = xmin
+ self.xmax = xmax
+ self.ymin = ymin
+ self.ymax = ymax
- def __call__(self,*args):
+ def __call__(self, *args):
"""
- Perform gridding on a set of data.
+ Perform gridding on a set of data. After running the gridder
+ the 'data' object in the class is holding the gridded data.
Parameters
----------
@@ -108,27 +123,137 @@ class Gridder2D(Gridder):
data ............ numpy array of arbitrary shape with data values
"""
+ if not self.keep_data:
+ self.Clear()
+
x = args[0]
y = args[1]
data = args[2]
+
+ if isinstance(x, (list, tuple, numpy.float, numpy.int)):
+ x = numpy.array(x)
+ if isinstance(y, (list, tuple, numpy.float, numpy.int)):
+ y = numpy.array(y)
+ if isinstance(data, (list, tuple, numpy.float, numpy.int)):
+ data = numpy.array(data)
+
x = x.reshape(x.size)
y = y.reshape(y.size)
data = data.reshape(data.size)
- if x.size != y.size or y.size!=data.size:
- raise exception.InputError("XU.Gridder2D: size of given datasets (x,y,data) is not equal!")
+ if x.size != y.size or y.size != data.size:
+ raise exception.InputError("XU.Gridder2D: size of given datasets "
+ "(x,y,data) is not equal!")
+
+ if not self.fixed_range:
+ # assume that with setting keep_data the user wants to call the
+ # gridder more often and obtain a reasonable result
+ self.dataRange(x.min(), x.max(), y.min(), y.max(), self.keep_data)
+
+ # remove normalize flag for C-code, normalization is always performed
+ # in python
+ flags = self.flags ^ 4
+ cxrayutilities.gridder2d(x, y, data, self.nx, self.ny,
+ self.xmin, self.xmax,
+ self.ymin, self.ymax,
+ self._gdata, self._gnorm, flags)
+
+
+class Gridder2DList(Gridder2D):
+
+ """
+ special version of a 2D gridder which performs no actual averaging of the
+ data in one grid/bin but just collects the data-objects belonging to one
+ bin for further treatment by the user
+ """
+
+ def __init__(self, nx, ny):
+ Gridder.__init__(self)
+
+ self.xmin = None
+ self.ymin = None
+ self.xmax = None
+ self.ymax = None
+
+ self.nx = nx
+ self.ny = ny
+
+ self._allocate_memory()
+
+ def _allocate_memory(self):
+ """
+ Class method to allocate memory for the gridder based on the nx,ny
+ class attributes.
+ """
+
+ self._gdata = numpy.empty((self.nx, self.ny), dtype=list)
+ for i in range(self.nx):
+ for j in range(self.ny):
+ self._gdata[i, j] = []
+ self._gnorm = numpy.zeros((self.nx, self.ny), dtype=numpy.int)
+
+ def Clear(self):
+ self._allocate_memory()
+
+ def __get_data(self):
+ """
+ return gridded data, in this special version no normalization is
+ defined!
+ """
+ return self._gdata.copy()
+
+ data = property(__get_data)
+
+ def __call__(self, *args):
+ """
+ Perform gridding on a set of data. After running the gridder the 'data'
+ object in the class is holding the lists of data-objects belonging to
+ one bin/grid-point.
+
+ Parameters
+ ----------
+ x ............... numpy array of arbitrary shape with x positions
+ y ............... numpy array of arbitrary shape with y positions
+ data ............ array,list,tuple with data of same length as x,y but
+ of arbitrary type
+ """
+
+ if not self.keep_data:
+ self.Clear()
+
+ x = args[0]
+ y = args[1]
+ data = args[2]
+
+ if isinstance(x, (list, tuple, numpy.float, numpy.int)):
+ x = numpy.array(x)
+ if isinstance(y, (list, tuple, numpy.float, numpy.int)):
+ y = numpy.array(y)
+ if isinstance(data, (list, tuple, numpy.float, numpy.int)):
+ data = list(data)
+
+ x = x.reshape(x.size)
+ y = y.reshape(y.size)
+
+ if x.size != y.size or y.size != len(data):
+ raise exception.InputError("XU.Gridder2DList: size of given "
+ "datasets (x,y,data) is not equal!")
+
+ if not self.fixed_range:
+ # assume that with setting keep_data the user wants to call the
+ # gridder more often and obtain a reasonable result
+ self.dataRange((x.min(), x.max()), (y.min(), y.max()),
+ self.keep_data)
- # require correct aligned memory for input arrays
- x = check_array(x,numpy.double)
- y = check_array(y,numpy.double)
- data = check_array(data,numpy.double)
+ # perform gridding this should be moved to native code if possible
+ def gindex(x, min, delt):
+ return numpy.round((x - min) / delt)
- self.xmin = x.min()
- self.xmax = x.max()
- self.ymin = y.min()
- self.ymax = y.max()
+ xdelta = delta(self.xmin, self.xmax, self.nx)
+ ydelta = delta(self.ymin, self.ymax, self.ny)
- cxrayutilities.gridder2d(x,y,data,self.nx,self.ny,
- self.xmin,self.xmax,
- self.ymin,self.ymax,
- self.gdata,self.gnorm,self.flags)
+ for i in range(len(x)):
+ xidx = gindex(x[i], self.xmin, xdelta)
+ yidx = gindex(y[i], self.ymin, ydelta)
+ self._gdata[xidx, yidx].append(data[i])
+ self._gnorm[xidx, yidx] += 1
diff --git a/xrayutilities/gridder3d.py b/xrayutilities/gridder3d.py
index 58fde4e..f718d9f 100644
--- a/xrayutilities/gridder3d.py
+++ b/xrayutilities/gridder3d.py
@@ -13,7 +13,8 @@
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
-# Copyright (C) 2009-2010,2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2010,2013
+# Eugen Wintersberger <eugen.wintersberger at desy.de>
# Copyright (C) 2009 Mario Keplinger <mario.keplinger at jku.at>
# Copyright (C) 2009-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
@@ -24,14 +25,20 @@ from . import exception
from . import config
from .gridder import Gridder
-from .gridder import check_array
from .gridder import delta
from .gridder import axis
+
class Gridder3D(Gridder):
- def __init__(self,nx,ny,nz):
+
+ def __init__(self, nx, ny, nz):
Gridder.__init__(self)
+ # check input
+ if nx <= 0 or ny <= 0 or nz <= 0:
+ raise exception.InputError('None of nx,ny and nz can be smaller '
+ 'than 1!')
+
self.xmin = 0
self.xmax = 0
self.ymin = 0
@@ -40,23 +47,22 @@ class Gridder3D(Gridder):
self.zmax = 0
self.nx = nx
- self.nz = nz
+ self.nz = nz
self.ny = ny
self._allocate_memory()
-
def _allocate_memory(self):
"""
- Class method to allocate memory for the gridder based on the nx,ny
+ Class method to allocate memory for the gridder based on the nx,ny
class attributes.
"""
- self.gdata = numpy.zeros((self.nx,self.ny,self.nz),dtype=numpy.double)
- self.gdata = check_array(self.gdata,numpy.double)
- self.gnorm = numpy.zeros((self.nx,self.ny,self.nz),dtype=numpy.double)
- self.gnorm = check_array(self.gnorm,numpy.double)
+ self._gdata = numpy.zeros((self.nx, self.ny, self.nz),
+ dtype=numpy.double)
+ self._gnorm = numpy.zeros((self.nx, self.ny, self.nz),
+ dtype=numpy.double)
- def SetResolution(self,nx,ny,nz):
+ def SetResolution(self, nx, ny, nz):
self.nx = nx
self.ny = ny
self.nz = nz
@@ -64,25 +70,25 @@ class Gridder3D(Gridder):
self._allocate_memory()
def __get_xaxis(self):
- return axis(self.xmin,self.xmax,self.nx)
-
+ return axis(self.xmin, self.xmax, self.nx)
+
def __get_yaxis(self):
- return axis(self.ymin,self.ymax,self.ny)
-
+ return axis(self.ymin, self.ymax, self.ny)
+
def __get_zaxis(self):
- return axis(self.zmin,self.zmax,self.nz)
+ return axis(self.zmin, self.zmax, self.nz)
def __get_xmatrix(self):
- return ones(self.nx,self.ny,self.nz)*\
- self.xaxis[:,numpy.newaxis,numpy.newaxis]
+ return ones(self.nx, self.ny, self.nz) *\
+ self.xaxis[:, numpy.newaxis, numpy.newaxis]
def __get_ymatrix(self):
- return ones(self.nx,self.ny,self.nz)*\
- self.yaxis[numpy.newaxis,:,numpy.newaxis]
+ return ones(self.nx, self.ny, self.nz) *\
+ self.yaxis[numpy.newaxis, :, numpy.newaxis]
def __get_zmatrix(self):
- return ones(self.nx,self.ny,self.nz)*\
- self.zaxis[numpy.newaxis,numpy.newaxis,:]
+ return ones(self.nx, self.ny, self.nz) *\
+ self.zaxis[numpy.newaxis, numpy.newaxis, :]
zaxis = property(__get_zaxis)
zmatrix = property(__get_zmatrix)
@@ -91,11 +97,32 @@ class Gridder3D(Gridder):
yaxis = property(__get_yaxis)
ymatrix = property(__get_ymatrix)
+ def dataRange(self, xmin, xmax, ymin, ymax, zmin, zmax, fixed=True):
+ """
+ define minimum and maximum data range, usually this is deduced
+ from the given data automatically, however, for sequential
+ gridding it is useful to set this before the first call of the
+ gridder. data outside the range are simply ignored
- def __call__(self,x,y,z,data):
+ Parameters
+ ----------
+ xmin,ymin,zmin: minimum value of the gridding range in x,y,z
+ xmax,ymax,zmax: maximum value of the gridding range in x,y,z
+ fixed: flag to turn fixed range gridding on (True (default))
+ or of (False)
+ """
+ self.fixed_range = fixed
+ self.xmin = xmin
+ self.xmax = xmax
+ self.ymin = ymin
+ self.ymax = ymax
+ self.zmin = zmin
+ self.zmax = zmax
+
+ def __call__(self, x, y, z, data):
"""
Perform gridding on a set of data. After running the gridder
- the gdata object in the class is holding the gridded data.
+ the 'data' object in the class is holding the gridded data.
Parameters
----------
@@ -105,31 +132,40 @@ class Gridder3D(Gridder):
data ............ numpy array of arbitrary shape with data values
"""
+ if not self.keep_data:
+ self.Clear()
+
+ if isinstance(x, (list, tuple, numpy.float, numpy.int)):
+ x = numpy.array(x)
+ if isinstance(y, (list, tuple, numpy.float, numpy.int)):
+ y = numpy.array(y)
+ if isinstance(z, (list, tuple, numpy.float, numpy.int)):
+ z = numpy.array(z)
+ if isinstance(data, (list, tuple, numpy.float, numpy.int)):
+ data = numpy.array(data)
+
x = x.reshape(x.size)
y = y.reshape(y.size)
z = z.reshape(z.size)
data = data.reshape(data.size)
- if x.size != y.size or y.size!=z.size or z.size!=data.size:
- raise exception.InputError("XU.Gridder3D: size of given datasets (x,y,z,data) is not equal!")
-
- # require correct aligned memory for input arrays
- x = check_array(x,numpy.double)
- y = check_array(y,numpy.double)
- z = check_array(z,numpy.double)
- data = check_array(data,numpy.double)
-
- self.xmin = x.min()
- self.xmax = x.max()
- self.ymin = y.min()
- self.ymax = y.max()
- self.zmin = z.min()
- self.zmax = z.max()
-
- cxrayutilities.gridder3d(x,y,z,data,self.nx,self.ny,self.nz,
- self.xmin,self.xmax,
- self.ymin,self.ymax,
- self.zmin,self.zmax,
- self.gdata,self.gnorm,self.flags)
-
-
+ if x.size != y.size or y.size != z.size or z.size != data.size:
+ raise exception.InputError("XU.Gridder3D: size of given datasets "
+ "(x,y,z,data) is not equal!")
+
+ if not self.fixed_range:
+ # assume that with setting keep_data the user wants to call the
+ # gridder more often and obtain a reasonable result
+ self.dataRange(x.min(), x.max(),
+ y.min(), y.max(),
+ z.min(), z.max(),
+ self.keep_data)
+
+ # remove normalize flag for C-code, normalization is always performed
+ # in python
+ flags = self.flags ^ 4
+ cxrayutilities.gridder3d(x, y, z, data, self.nx, self.ny, self.nz,
+ self.xmin, self.xmax,
+ self.ymin, self.ymax,
+ self.zmin, self.zmax,
+ self._gdata, self._gnorm, flags)
diff --git a/xrayutilities/io/__init__.py b/xrayutilities/io/__init__.py
index 92b99c9..9452bd3 100644
--- a/xrayutilities/io/__init__.py
+++ b/xrayutilities/io/__init__.py
@@ -44,13 +44,21 @@ from .edf import EDFDirectory
from .cbf import CBFFile
from .cbf import CBFDirectory
+from .fastscan import FastScan
+from .fastscan import FastScanCCD
+from .fastscan import FastScanSeries
+
from .spectra import Spectra
from .panalytical_xml import XRDMLFile
from .panalytical_xml import getxrdml_map
+from .panalytical_xml import getxrdml_scan
# parser for the alignment log file of the rotating anode
from .rotanode_alignment import RA_Alignment
from .desy_tty08 import tty08File
from .desy_tty08 import gettty08_scan
+
+from .pdcif import pdCIF
+from .pdcif import pdESG
diff --git a/xrayutilities/io/cbf.py b/xrayutilities/io/cbf.py
index 37dbeb1..820c002 100644
--- a/xrayutilities/io/cbf.py
+++ b/xrayutilities/io/cbf.py
@@ -15,7 +15,7 @@
#
# Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
-#module for handling files stored in the CBF data format
+# module for handling files stored in the CBF data format
import numpy
import os
@@ -26,35 +26,42 @@ import re
from .. import cxrayutilities
from .. import config
-cbf_name_start_num=re.compile(r"^\d")
+cbf_name_start_num = re.compile(r"^\d")
+
class CBFFile(object):
- def __init__(self,fname,nxkey="X-Binary-Size-Fastest-Dimension",nykey="X-Binary-Size-Second-Dimension",dtkey="DataType",path=None):
+
+ def __init__(self, fname, nxkey="X-Binary-Size-Fastest-Dimension",
+ nykey="X-Binary-Size-Second-Dimension",
+ dtkey="DataType", path=None):
"""
CBF detector image parser
required arguments:
- fname ................ name of the CBF file of type .cbf or .cbf.gz
+ fname ........ name of the CBF file of type .cbf or .cbf.gz
keyword arguments:
- nxkey ................ name of the header key that holds the number of points in x-direction
- nykey ................ name of the header key that holds the number of points in y-direction
- dtkey ................ name of the header key that holds the datatype for the binary data
- path ................. path to the CBF file
+ nxkey ........ name of the header key that holds the number of points
+ in x-direction
+ nykey ........ name of the header key that holds the number of points
+ in y-direction
+ dtkey ........ name of the header key that holds the datatype for the
+ binary data
+ path ......... path to the CBF file
"""
self.filename = fname
if path:
- self.full_filename = os.path.join(path,fname)
+ self.full_filename = os.path.join(path, fname)
else:
self.full_filename = self.filename
- #evaluate keyword arguments
+ # evaluate keyword arguments
self.nxkey = nxkey
self.nykey = nykey
self.dtkey = dtkey
- #create attributes for holding data
+ # create attributes for holding data
self.data = None
self._open()
self.ReadData()
@@ -66,11 +73,11 @@ class CBFFile(object):
"""
try:
if os.path.splitext(self.full_filename)[-1] == '.gz':
- self.fid = gzip.open(self.full_filename,"rb")
- else :
- self.fid = open(self.full_filename,"rb")
+ self.fid = gzip.open(self.full_filename, "rb")
+ else:
+ self.fid = open(self.full_filename, "rb")
except:
- raise IOError("cannot open file %s" %(self.full_filename))
+ raise IOError("cannot open file %s" % (self.full_filename))
def ReadData(self):
"""
@@ -82,84 +89,93 @@ class CBFFile(object):
wasclosed = True
self._open()
- tmp = numpy.fromfile(file=self.fid,dtype="u1").tostring()
-
+ tmp = numpy.fromfile(file=self.fid, dtype="u1").tostring()
+ tmp2 = tmp.decode('ascii', 'ignore')
# read header information
- pos = tmp.index(self.nxkey+':')+len(self.nxkey+':')
- self.xdim = int(tmp[pos:pos+6].strip())
- pos = tmp.index(self.nykey+':')+len(self.nykey+':')
- self.ydim = int(tmp[pos:pos+6].strip())
+ pos = tmp2.index(self.nxkey + ':') + len(self.nxkey + ':')
+ self.xdim = int(tmp2[pos:pos + 6].strip())
+ pos = tmp2.index(self.nykey + ':') + len(self.nykey + ':')
+ self.ydim = int(tmp2[pos:pos + 6].strip())
- self.data = cxrayutilities.cbfread(tmp,self.xdim,self.ydim).reshape((self.ydim,self.xdim))
+ self.data = cxrayutilities.cbfread(tmp, self.xdim, self.ydim)
+ self.data.shape = (self.ydim, self.xdim)
if wasclosed:
self.fid.close()
- def Save2HDF5(self,h5,group="/",comp=True):
+ def Save2HDF5(self, h5, group="/", comp=True):
"""
Saves the data stored in the EDF file in a HDF5 file as a HDF5 array.
By default the data is stored in the root group of the HDF5 file - this
can be changed by passing the name of a target group or a path to the
target group via the "group" keyword argument.
- required arguments.
- h5 ................... a HDF5 file object
+ Parameters
+ ----------
+ h5 ........ a HDF5 file object
optional keyword arguments:
- group ................ group where to store the data (default to the root of the file)
- comp ................. activate compression - true by default
+ group ..... group where to store the data (default to the root of the
+ file)
+ comp ...... activate compression - true by default
"""
- if isinstance(group,str):
+ if isinstance(group, str):
g = h5.getNode(group)
else:
g = group
- #create the array name
+ # create the array name
ca_name = os.path.split(self.filename)[-1]
ca_name = os.path.splitext(ca_name)[0]
- ca_name = os.path.splitext(ca_name)[0] # perform a second time for case of .cbf.gz files
- ca_name = ca_name.replace("-","_")
+ # perform a second time for case of .cbf.gz files
+ ca_name = os.path.splitext(ca_name)[0]
+ ca_name = ca_name.replace("-", "_")
if cbf_name_start_num.match(ca_name):
- ca_name = "ccd_"+ca_name
+ ca_name = "ccd_" + ca_name
if config.VERBOSITY >= config.INFO_ALL:
print(ca_name)
- ca_name = ca_name.replace(" ","_")
+ ca_name = ca_name.replace(" ", "_")
- #create the array description
- ca_desc = "CBF CCD data from file %s " %(self.filename)
+ # create the array description
+ ca_desc = "CBF CCD data from file %s " % (self.filename)
- #create the Atom for the array
+ # create the Atom for the array
a = tables.Atom.from_dtype(self.data.dtype)
- f = tables.Filters(complevel=7,complib="zlib",fletcher32=True)
+ f = tables.Filters(complevel=7, complib="zlib", fletcher32=True)
if comp:
try:
- ca = h5.createCArray(g,ca_name,a,self.data.shape,ca_desc,filters=f)
+ ca = h5.createCArray(g, ca_name, a, self.data.shape,
+ ca_desc, filters=f)
except:
- h5.removeNode(g,ca_name,recursive=True)
- ca = h5.createCArray(g,ca_name,a,self.data.shape,ca_desc,filters=f)
+ h5.removeNode(g, ca_name, recursive=True)
+ ca = h5.createCArray(g, ca_name, a, self.data.shape,
+ ca_desc, filters=f)
else:
try:
- ca = h5.createCArray(g,ca_name,a,self.data.shape,ca_desc)
+ ca = h5.createCArray(g, ca_name, a, self.data.shape, ca_desc)
except:
- h5.removeNode(g,ca_name,recursive=True)
- ca = h5.createCArray(g,ca_name,a,self.data.shape,ca_desc)
+ h5.removeNode(g, ca_name, recursive=True)
+ ca = h5.createCArray(g, ca_name, a, self.data.shape, ca_desc)
- #write the data
+ # write the data
ca[...] = self.data[...]
class CBFDirectory(object):
+
"""
- Parses a directory for CBF files, which can be stored to a HDF5 file for further usage
+ Parses a directory for CBF files, which can be stored to a HDF5 file for
+ further usage
"""
- def __init__(self,datapath,ext="cbf",**keyargs):
- """
+ def __init__(self, datapath, ext="cbf", **keyargs):
+ """
required arguments:
- datapath ............. directory of the CBF file
+ datapath ... directory of the CBF file
optional keyword arguments:
- ext .................. extension of the ccd files in the datapath (default: "cbf")
+ ext......... extension of the ccd files in the datapath
+ (default: "cbf")
further keyword arguments are passed to CBFFile
"""
@@ -167,42 +183,45 @@ class CBFDirectory(object):
self.datapath = os.path.normpath(datapath)
self.extension = ext
- #create list of files to read
- self.files = glob.glob( os.path.join(self.datapath, '*.%s' %(self.extension)))
+ # create list of files to read
+ self.files = glob.glob(
+ os.path.join(self.datapath, '*.%s' % (self.extension)))
if len(self.files) == 0:
- print("XU.io.CBFDirectory: no files found in %s" %(self.datapath))
+ print("XU.io.CBFDirectory: no files found in %s" % (self.datapath))
return
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.CBFDirectory: %d files found in %s" %(len(self.files),self.datapath))
+ print("XU.io.CBFDirectory: %d files found in %s"
+ % (len(self.files), self.datapath))
self.init_keyargs = keyargs
-
- def Save2HDF5(self,h5,group="",comp=True):
+ def Save2HDF5(self, h5, group="", comp=True):
"""
- Saves the data stored in the CBF files in the specified directory
- in a HDF5 file as a HDF5 arrays in a subgroup.
- By default the data is stored in a group given by the foldername - this
- can be changed by passing the name of a target group or a path to the
- target group via the "group" keyword argument.
+ Saves the data stored in the CBF files in the specified directory in a
+ HDF5 file as a HDF5 arrays in a subgroup. By default the data is
+ stored in a group given by the foldername - this can be changed by
+ passing the name of a target group or a path to the target group via
+ the "group" keyword argument.
- required arguments.
- h5 ................... a HDF5 file object
+ Parameters
+ ----------
+ h5 ........ a HDF5 file object
optional keyword arguments:
- group ................ group where to store the data (defaults to pathname if group is empty string)
- comp ................. activate compression - true by default
+ group ..... group where to store the data (defaults to
+ pathname if group is empty string)
+ comp ...... activate compression - true by default
"""
- if isinstance(group,str):
+ if isinstance(group, str):
if group == "":
group = os.path.split(self.datapath)[1]
- try:
- g = h5.getNode(h5.root,group)
+ try:
+ g = h5.getNode(h5.root, group)
except:
- g = h5.createGroup(h5.root,group)
+ g = h5.createGroup(h5.root, group)
else:
g = group
@@ -214,7 +233,6 @@ class CBFDirectory(object):
for infile in self.files:
# read EDFFile and save to hdf5
filename = os.path.split(infile)[1]
- e = CBFFile(filename,path=self.datapath,**self.init_keyargs)
- #e.ReadData()
- e.Save2HDF5(h5,group=g)
-
+ e = CBFFile(filename, path=self.datapath, **self.init_keyargs)
+ # e.ReadData()
+ e.Save2HDF5(h5, group=g)
diff --git a/xrayutilities/io/desy_tty08.py b/xrayutilities/io/desy_tty08.py
index c494b8b..237e91a 100644
--- a/xrayutilities/io/desy_tty08.py
+++ b/xrayutilities/io/desy_tty08.py
@@ -13,14 +13,16 @@
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
-# Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2013-2014 Dominik Kriegner <dominik.kriegner at gmail.com>
"""
class for reading data+header information from tty08 data files
-tty08 is system used at beamline P08 at Hasylab Hamburg and creates simple ASCII files to save the data. Information is easily read from the multicolumn data file.
-the functions below enable also to parse the information of the header
+tty08 is system used at beamline P08 at Hasylab Hamburg and creates simple
+ASCII files to save the data. Information is easily read from the multicolumn
+data file. the functions below enable also to parse the information of the
+header
"""
import re
@@ -33,14 +35,16 @@ from .helper import xu_open
from .. import config
from ..exception import InputError
-re_columns= re.compile(r"/\*H")
+re_columns = re.compile(r"/\*H")
re_command = re.compile(r"^/\*C command")
re_comment = re.compile(r"^/\*")
re_date = re.compile(r"^/\*D date")
re_epoch = re.compile(r"^/\*T epoch")
re_initmopo = re.compile(r"^/\*M")
+
class tty08File(object):
+
"""
Represents a tty08 data file. The file is read during the
Constructor call. This class should work for data stored at
@@ -49,63 +53,67 @@ class tty08File(object):
Required constructor arguments:
------------------------------
filename: a string with the name of the tty08-file
-
+
Optional keyword arguments:
--------------------------
mcadir .................. directory name of MCA files
"""
- def __init__(self,filename,path=None,mcadir=None):
+ def __init__(self, filename, path=None, mcadir=None):
self.filename = filename
- if path == None:
+ if path is None:
self.full_filename = self.filename
else:
- self.full_filename = os.path.join(path,self.filename)
+ self.full_filename = os.path.join(path, self.filename)
self.Read()
- if mcadir!=None:
- self.mca_directory= mcadir
- self.mca_files = sorted(glob.glob(os.path.join(self.mca_directory,'*')))
+ if mcadir is not None:
+ self.mca_directory = mcadir
+ self.mca_files = sorted(glob.glob(
+ os.path.join(self.mca_directory, '*')))
if len(self.mca_files):
self.ReadMCA()
def ReadMCA(self):
-
- mca = numpy.empty((len(raws),numpy.loadtxt(raws[0]).shape[0]),dtype=numpy.float)
+
+ mca = numpy.empty((len(raws), numpy.loadtxt(raws[0]).shape[0]),
+ dtype=numpy.float)
for i in range(len(raws)):
- mca[i,:] = numpy.loadtxt(self.mca_files[i])[:,1]
-
- fname = self.mca_file_template %i
+ mca[i, :] = numpy.loadtxt(self.mca_files[i])[:, 1]
+
+ fname = self.mca_file_template % i
data = numpy.loadtxt(fname)
- if i==self.mca_start_index:
- if len(data.shape)==2:
- self.mca_channels = data[:,0]
+ if i == self.mca_start_index:
+ if len(data.shape) == 2:
+ self.mca_channels = data[:, 0]
else:
- self.mca_channels = numpy.arange(0,data.shape[0])
+ self.mca_channels = numpy.arange(0, data.shape[0])
- if len(data.shape)==2:
- dlist.append(data[:,1].tolist())
+ if len(data.shape) == 2:
+ dlist.append(data[:, 1].tolist())
else:
dlist.append(data.tolist())
- self.mca= mca
- self.data = matplotlib.mlab.rec_append_fields(self.data,'MCA',self.mca,dtypes=[(numpy.double,self.mca.shape[1])])
+ self.mca = mca
+ self.data = matplotlib.mlab.rec_append_fields(
+ self.data, 'MCA', self.mca,
+ dtypes=[(numpy.double, self.mca.shape[1])])
def Read(self):
"""
Read the data from the file
"""
-
+
with xu_open(self.full_filename) as fid:
# read header
self.init_mopo = {}
while True:
- line = fid.readline()
- #if DEGUG: print line
+ line = fid.readline().decode('ascii')
+ # if DEGUG: print line
if not line:
break
@@ -113,38 +121,43 @@ class tty08File(object):
m = line.split(':')
self.scan_command = m[1].strip()
if re_date.match(line):
- m = line.split(':',1)
+ m = line.split(':', 1)
self.scan_date = m[1].strip()
if re_epoch.match(line):
- m = line.split(':',1)
+ m = line.split(':', 1)
self.epoch = float(m[1])
if re_initmopo.match(line):
m = line[3:]
m = m.split(';')
for e in m:
- e= e.split('=')
+ e = e.split('=')
self.init_mopo[e[0].strip()] = float(e[1])
if re_columns.match(line):
self.columns = tuple(line.split()[1:])
- break # here all necessary information is read and we can start reading the data
- self.data = numpy.loadtxt(fid,comments="/")
-
- self.data = numpy.rec.fromrecords(self.data,names=self.columns)
+ # here all necessary information is read and we can start
+ # reading the data
+ break
+ self.data = numpy.loadtxt(fid, comments="/")
+
+ self.data = numpy.rec.fromrecords(self.data, names=self.columns)
+
-def gettty08_scan(scanname,scannumbers,*args):
+def gettty08_scan(scanname, scannumbers, *args):
"""
function to obtain the angular cooridinates as well as intensity values
- saved in TTY08 datafiles. Especially usefull for reciprocal space map measurements,
- and to combine date from several scans
+ saved in TTY08 datafiles. Especially usefull for reciprocal space map
+ measurements, and to combine date from several scans
further more it is possible to obtain even more positions from
the data file if more than two string arguments with its names are given
Parameters
----------
- scanname: name of the scans, for multiple scans this needs to be a template string
- scannumber: number of the scans of the reciprocal space map (int,tuple or list)
+ scanname: name of the scans, for multiple scans this needs to be a
+ template string
+ scannumbers: number of the scans of the reciprocal space map (int,tuple
+ or list)
*args: names of the motors (optional) (strings)
to read reciprocal space maps measured in coplanar diffraction give:
@@ -168,41 +181,42 @@ def gettty08_scan(scanname,scannumbers,*args):
>>> [om,tt],MAP = xu.io.gettty08_scan('text%05d.dat',36,'omega','gamma')
"""
- if isinstance(scannumbers,(list,tuple)):
+ if isinstance(scannumbers, (list, tuple)):
scanlist = scannumbers
else:
scanlist = list([scannumbers])
angles = dict.fromkeys(args)
for key in angles.keys():
- if not isinstance(key,str):
+ if not isinstance(key, str):
raise InputError("*arg values need to be strings with motornames")
angles[key] = numpy.zeros(0)
- buf=numpy.zeros(0)
+ buf = numpy.zeros(0)
MAP = numpy.zeros(0)
for nr in scanlist:
- scan = tty08File(scanname%nr)
+ scan = tty08File(scanname % nr)
sdata = scan.data
- if MAP.dtype == numpy.float64: MAP.dtype = sdata.dtype
+ if MAP.dtype == numpy.float64:
+ MAP.dtype = sdata.dtype
# append scan data to MAP, where all data are stored
- MAP = numpy.append(MAP,sdata)
- #check type of scan
+ MAP = numpy.append(MAP, sdata)
+ # check type of scan
for i in range(len(args)):
motname = args[i]
scanlength = len(sdata)
try:
buf = sdata[motname]
except:
- buf = scan.init_mopos[motname]*numpy.ones(scanlength)
- angles[motname] =numpy.concatenate((angles[motname],buf))
-
+ buf = scan.init_mopo[motname] * numpy.ones(scanlength)
+ angles[motname] = numpy.concatenate((angles[motname], buf))
+
retval = []
for motname in args:
- #create return values in correct order
+ # create return values in correct order
retval.append(angles[motname])
- if len(args)==0:
+ if len(args) == 0:
return MAP
- else: return retval,MAP
-
+ else:
+ return retval, MAP
diff --git a/xrayutilities/io/edf.py b/xrayutilities/io/edf.py
index 3efb810..bdb1b02 100644
--- a/xrayutilities/io/edf.py
+++ b/xrayutilities/io/edf.py
@@ -17,7 +17,7 @@
# Copyright (C) 2010-2012 Dominik Kriegner <dominik.kriegner at gmail.com>
# Copyright (C) 2012 Tanja Etzelstorfer <tanja.etzelstorfer at jku.at>
-#module for handling files stored in the EDF data format developed by the ESRF
+# module for handling files stored in the EDF data format developed by the ESRF
import numpy
import re
@@ -28,69 +28,73 @@ import os.path
import glob
import gzip
+from .helper import xu_open
from .. import config
-edf_kv_split=re.compile(r"\s*=\s*") #key value sepeartor for header data
-edf_eokv = re.compile(r";") #end of line for a header
-#regular expressions for several ASCII representations of numbers
+edf_kv_split = re.compile(r"\s*=\s*") # key value sepeartor for header data
+edf_eokv = re.compile(r";") # end of line for a header
+# regular expressions for several ASCII representations of numbers
edf_integer_value = re.compile(r"\d+")
edf_float_value = re.compile(r"[+-]*\d+\.*\d*")
edf_float_e_value = re.compile(r"[+-]*\d+\.\d*e[+-]*\d*")
-edf_name_start_num=re.compile(r"^\d")
-
-#dictionary mapping EDF data type keywords onto struct data types
-DataTypeDict = {"SignedByte":"b",
- "SignedShort":"h",
- "SignedInteger":"i",
- "SignedLong":"i",
- "FloatValue":"f",
- "DoubleValue":"d",
- "UnsignedByte":"B",
- "UnsignedShort":"H",
- "UnsignedInt":"I",
- "UnsignedLong":"L"}
-
-# SignedLong is only 4byte, on my 64bit machine using SignedLong:"l" caused troubles
-# UnsignedLong is only 4byte, on my 64bit machine using UnsignedLong:"L" caused troubles
+edf_name_start_num = re.compile(r"^\d")
+
+# dictionary mapping EDF data type keywords onto struct data types
+DataTypeDict = {"SignedByte": "b",
+ "SignedShort": "h",
+ "SignedInteger": "i",
+ "SignedLong": "i",
+ "FloatValue": "f",
+ "DoubleValue": "d",
+ "UnsignedByte": "B",
+ "UnsignedShort": "H",
+ "UnsignedInt": "I",
+ "UnsignedLong": "L"}
+
+# SignedLong is only 4byte, on my 64bit machine using SignedLong:"l" caused
+# troubles
+# UnsignedLong is only 4byte, on my 64bit machine using UnsignedLong:"L"
+# caused troubles ("I" works)
+
class EDFFile(object):
- def __init__(self,fname,nxkey="Dim_1",nykey="Dim_2",dtkey="DataType",path="",header=True):
- """
+ def __init__(self, fname, nxkey="Dim_1", nykey="Dim_2",
+ dtkey="DataType", path="", header=True):
+ """
required arguments:
- fname ................ name of the EDF file of type .edf or .edf.gz
+ fname ....... name of the EDF file of type .edf or .edf.gz
keyword arguments:
- nxkey ................ name of the header key that holds the number of points in x-direction
- nykey ................ name of the header key that holds the number of points in y-direction
- dtkey ................ name of the header key that holds the datatype for the binary data
- path ................. path to the EDF file
- header ............... has header (default true)
+ nxkey ....... name of the header key that holds the number of
+ points in x-direction
+ nykey ....... name of the header key that holds the number of
+ points in y-direction
+ dtkey ....... name of the header key that holds the datatype
+ for the binary data
+ path ........ path to the EDF file
+ header ...... has header (default true)
"""
self.filename = fname
- self.full_filename = os.path.join(path,fname)
+ self.full_filename = os.path.join(path, fname)
try:
- if os.path.splitext(self.full_filename)[-1] == '.gz':
- self.fid = gzip.open(self.full_filename,"r")
- else :
- self.fid = open(self.full_filename,"r")
+ self.fid = xu_open(self.full_filename, 'rb')
except:
- raise IOError("cannot open file %s" %(self.full_filename))
+ raise IOError("cannot open file %s" % (self.full_filename))
- #evaluate keyword arguments
+ # evaluate keyword arguments
self.nxkey = nxkey
self.nykey = nykey
self.dtkey = dtkey
self.headerflag = header
- #create attributes for holding data
+ # create attributes for holding data
self.header = {}
self.data = None
self.ReadData()
-
def ReadData(self):
"""
Read the CCD data into the .data object
@@ -98,46 +102,51 @@ class EDFFile(object):
"""
line_buffer = " "
hdr_flag = False
- ml_value_flag = False #marks a multiline header
+ ml_value_flag = False # marks a multiline header
offset = 0
byte_order = ""
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.EDFFile.ReadData: file: %s" %self.filename)
+ print("XU.io.EDFFile.ReadData: file: %s" % self.filename)
while self.headerflag:
- line_buffer = self.fid.readline()
+ line_buffer = self.fid.readline().decode('ascii')
+ if config.VERBOSITY >= config.DEBUG:
+ print(line_buffer)
- #remove leading and trailing whitespace symbols
+ # remove leading and trailing whitespace symbols
line_buffer = line_buffer.strip()
- if line_buffer == "{" and not hdr_flag: #start with header
+ if line_buffer == "{" and not hdr_flag: # start with header
hdr_flag = True
continue
if hdr_flag:
- #stop reading when the end of the header is reached
+ # stop reading when the end of the header is reached
if line_buffer == "}":
- #place offset reading here - here we get the
- #real starting position of the binary data!!!!
+ # place offset reading here - here we get the
+ # real starting position of the binary data!!!!
offset = self.fid.tell()
break
- #continue if the line has no content
- if line_buffer == "": continue
+ # continue if the line has no content
+ if line_buffer == "":
+ continue
- #split key and value of the header entry
+ # split key and value of the header entry
if not ml_value_flag:
try:
- [key,value] = edf_kv_split.split(line_buffer,1)
+ [key, value] = edf_kv_split.split(line_buffer, 1)
except:
- print("XU.io.EDFFile.ReadData: line_buffer: %s" %line_buffer)
+ print("XU.io.EDFFile.ReadData: line_buffer: %s"
+ % line_buffer)
key = key.strip()
value = value.strip()
- #if the value extends over multiple lines set the multiline value flag
- if value[-1]!=";":
+ # if the value extends over multiple lines set the
+ # multiline value flag
+ if value[-1] != ";":
ml_value_flag = True
else:
value = value[:-1]
@@ -145,177 +154,203 @@ class EDFFile(object):
self.header[key] = value
else:
value = value + line_buffer
- if value[-1]==";":
+ if value[-1] == ";":
ml_value_flag = False
value = value[:-1]
value = value.strip()
self.header[key] = value
- # try to parse motor positions and counters from header into separate dictionary
+ # try to parse motor positions and counters from header into separate
+ # dictionary
if 'motor_mne' in self.header.keys():
tkeys = self.header['motor_mne'].split()
- try:
- tval = numpy.array(self.header['motor_pos'].split(),dtype=numpy.double)
- self.motors = dict(zip(tkeys,tval))
+ try:
+ tval = numpy.array(
+ self.header['motor_pos'].split(),
+ dtype=numpy.double)
+ self.motors = dict(zip(tkeys, tval))
except:
- print("XU.io.EDFFile.ReadData: Warning: header conversion of motor positions failed")
+ print("XU.io.EDFFile.ReadData: Warning: header conversion "
+ "of motor positions failed")
if 'counter_mne' in self.header.keys():
tkeys = self.header['counter_mne'].split()
- try:
- tval = numpy.array(self.header['counter_pos'].split(),dtype=numpy.double)
- self.counters = dict(zip(tkeys,tval))
+ try:
+ tval = numpy.array(self.header['counter_pos'].split(),
+ dtype=numpy.double)
+ self.counters = dict(zip(tkeys, tval))
except:
- print("XU.io.EDFFile.ReadData: Warning: header conversion of counter values failed")
+ print("XU.io.EDFFile.ReadData: Warning: header conversion "
+ "of counter values failed")
+ # ----------------start to read the data section----------------------
- #----------------start to read the data section----------------------
+ # to read the data we have to open the file in binary mode
+ binfid = xu_open(self.full_filename, 'rb')
- #to read the data we have to open the file in binary mode
- if os.path.splitext(self.full_filename)[-1] == '.gz':
- binfid = gzip.open(self.full_filename,"rb")
- else :
- binfid = open(self.full_filename,"rb")
-
- if (not self.headerflag): #for fast scan at ID01
+ if (not self.headerflag): # for fast scan at ID01
byte_order = 'LowByteFirst'
- #evaluate some header entries
+ # evaluate some header entries
fmt_str = DataTypeDict['UnsignedShort']
- #hdr_size = int(self.header["EDF_HeaderSize"])
+ # hdr_size = int(self.header["EDF_HeaderSize"])
dimx = 516
dimy = 516
dtype = 'UnsignedShort'
else:
byte_order = self.header["ByteOrder"]
- #evaluate some header entries
+ # evaluate some header entries
fmt_str = DataTypeDict[self.header[self.dtkey]]
- #hdr_size = int(self.header["EDF_HeaderSize"])
+ # hdr_size = int(self.header["EDF_HeaderSize"])
dimx = int(self.header[self.nxkey])
dimy = int(self.header[self.nykey])
dtype = self.header[self.dtkey]
- #calculate the total number of pixles in the data block
- tot_nofp = dimx*dimy
- #move to the data section - jump over the header
- binfid.seek(offset,0)
- #read the data
- bindata = binfid.read(struct.calcsize(tot_nofp*fmt_str))
+ # calculate the total number of pixles in the data block
+ tot_nofp = dimx * dimy
+ # move to the data section - jump over the header
+ binfid.seek(offset, 0)
+ # read the data
+ bindata = binfid.read(struct.calcsize(tot_nofp * fmt_str))
if config.VERBOSITY >= config.DEBUG:
- print("XU.io.EDFFile: read binary data: nofp: %d len: %d"%(tot_nofp,len(bindata)))
- print("XU.io.EDFFile: format: %s"%fmt_str)
+ print("XU.io.EDFFile: read binary data: nofp: %d len: %d"
+ % (tot_nofp, len(bindata)))
+ print("XU.io.EDFFile: format: %s" % fmt_str)
try:
- num_data = struct.unpack(tot_nofp*fmt_str,bindata)
+ num_data = struct.unpack(tot_nofp * fmt_str, bindata)
except:
- print("XU.io.EDFFile: number of entries in the file is not what was to be expected")
-
-
- #find the proper datatype
- if dtype=="SignedByte":
- self.data = numpy.array(num_data,dtype=numpy.int8)
- elif dtype=="SignedShort":
- self.data = numpy.array(num_data,dtype=numpy.int16)
- elif dtype=="SignedInteger":
- self.data = numpy.array(num_data,dtype=numpy.int32)
- elif dtype=="SignedLong":
- self.data = numpy.array(num_data,dtype=numpy.int64)
- elif dtype=="FloatValue":
- self.data = numpy.array(num_data,dtype=numpy.float)
- elif dtype=="DoubleValue":
- self.data = numpy.array(num_data,dtype=numpy.double)
- elif dtype=="UnsignedByte":
- self.data = numpy.array(num_data,dtype=numpy.uint8)
- elif dtype=="UnsignedShort":
- self.data = numpy.array(num_data,dtype=numpy.uint16)
- elif dtype=="UnsignedInt":
- self.data = numpy.array(num_data,dtype=numpy.uint32)
- elif dtype=="UnsignedLong":
- self.data = numpy.array(num_data,dtype=numpy.uint64)
+ if fmt_str == 'L':
+ fmt_str = 'I'
+ try:
+ num_data = struct.unpack(tot_nofp * fmt_str, bindata)
+ except:
+ raise IOError("XU.io.EDFFile: data format (%s) has "
+ "different byte-length, from amount of data "
+ "one expects %d bytes per entry"
+ % (fmt_str, len(bindata) / tot_nofp))
+ else:
+ raise IOError("XU.io.EDFFile: data format (%s) has different "
+ "byte-length, from amount of data one expects "
+ "%d bytes per entry"
+ % (fmt_str, len(bindata) / tot_nofp))
+
+ # find the proper datatype
+ if dtype == "SignedByte":
+ self.data = numpy.array(num_data, dtype=numpy.int8)
+ elif dtype == "SignedShort":
+ self.data = numpy.array(num_data, dtype=numpy.int16)
+ elif dtype == "SignedInteger":
+ self.data = numpy.array(num_data, dtype=numpy.int32)
+ elif dtype == "SignedLong":
+ self.data = numpy.array(num_data, dtype=numpy.int64)
+ elif dtype == "FloatValue":
+ self.data = numpy.array(num_data, dtype=numpy.float)
+ elif dtype == "DoubleValue":
+ self.data = numpy.array(num_data, dtype=numpy.double)
+ elif dtype == "UnsignedByte":
+ self.data = numpy.array(num_data, dtype=numpy.uint8)
+ elif dtype == "UnsignedShort":
+ self.data = numpy.array(num_data, dtype=numpy.uint16)
+ elif dtype == "UnsignedInt":
+ self.data = numpy.array(num_data, dtype=numpy.uint32)
+ elif dtype == "UnsignedLong":
+ self.data = numpy.array(num_data, dtype=numpy.uint64)
else:
- self.data = numpy.array(num_data,dtype=dtype.double)
+ self.data = numpy.array(num_data, dtype=dtype.double)
- self.data = self.data.reshape(dimy,dimx)
- if byte_order != "LowByteFirst": #self.data = self.data.byteswap()
- print("XU.io.EDFFile.ReadData: check byte order - not low byte first")
+ self.data = self.data.reshape(dimy, dimx)
+ if byte_order != "LowByteFirst": # self.data = self.data.byteswap()
+ print("XU.io.EDFFile.ReadData: check byte order - "
+ "not low byte first")
- #close the binary file descriptor
+ # close the binary file descriptor
binfid.close()
- #return with file pointer to 0
+ # return with file pointer to 0
self.fid.seek(0)
- def Save2HDF5(self,h5,group="/",comp=True):
+ def Save2HDF5(self, h5, group="/", comp=True):
"""
Saves the data stored in the EDF file in a HDF5 file as a HDF5 array.
By default the data is stored in the root group of the HDF5 file - this
can be changed by passing the name of a target group or a path to the
target group via the "group" keyword argument.
- required arguments.
- h5 ................... a HDF5 file object
+ Parameters
+ ----------
+ h5 ....... a HDF5 file object
optional keyword arguments:
- group ................ group where to store the data (default to the root of the file)
- comp ................. activate compression - true by default
+ group .... group where to store the data (default to the root of the
+ file)
+ comp ..... activate compression - true by default
"""
- if isinstance(group,str):
+ if isinstance(group, str):
g = h5.getNode(group)
else:
g = group
- #create the array name
+ # create the array name
ca_name = os.path.split(self.filename)[-1]
ca_name = os.path.splitext(ca_name)[0]
- ca_name = os.path.splitext(ca_name)[0] # perform a second time for case of .edf.gz files
- ca_name = ca_name.replace("-","_")
+ # perform a second time for case of .edf.gz files
+ ca_name = os.path.splitext(ca_name)[0]
+ ca_name = ca_name.replace("-", "_")
if edf_name_start_num.match(ca_name):
- ca_name = "ccd_"+ca_name
+ ca_name = "ccd_" + ca_name
if config.VERBOSITY >= config.INFO_ALL:
print(ca_name)
- ca_name = ca_name.replace(" ","_")
+ ca_name = ca_name.replace(" ", "_")
- #create the array description
- ca_desc = "EDF CCD data from file %s " %(self.filename)
+ # create the array description
+ ca_desc = "EDF CCD data from file %s " % (self.filename)
- #create the Atom for the array
+ # create the Atom for the array
a = tables.Atom.from_dtype(self.data.dtype)
- f = tables.Filters(complevel=7,complib="zlib",fletcher32=True)
+ f = tables.Filters(complevel=7, complib="zlib", fletcher32=True)
if comp:
try:
- ca = h5.createCArray(g,ca_name,a,self.data.shape,ca_desc,filters=f)
+ ca = h5.createCArray(g, ca_name, a, self.data.shape,
+ ca_desc, filters=f)
except:
- h5.removeNode(g,ca_name,recursive=True)
- ca = h5.createCArray(g,ca_name,a,self.data.shape,ca_desc,filters=f)
+ h5.removeNode(g, ca_name, recursive=True)
+ ca = h5.createCArray(g, ca_name, a, self.data.shape,
+ ca_desc, filters=f)
else:
try:
- ca = h5.createCArray(g,ca_name,a,self.data.shape,ca_desc)
+ ca = h5.createCArray(g, ca_name, a, self.data.shape, ca_desc)
except:
- h5.removeNode(g,ca_name,recursive=True)
- ca = h5.createCArray(g,ca_name,a,self.data.shape,ca_desc)
+ h5.removeNode(g, ca_name, recursive=True)
+ ca = h5.createCArray(g, ca_name, a, self.data.shape, ca_desc)
- #write the data
+ # write the data
ca[...] = self.data[...]
- #finally we have to append the attributes
+ # finally we have to append the attributes
for k in self.header.keys():
- aname = k.replace(".","_")
- aname = aname.replace(" ","_")
- ca.attrs.__setattr__(aname,self.header[k])
+ aname = k.replace(".", "_")
+ aname = aname.replace(" ", "_")
+ ca.attrs.__setattr__(aname, self.header[k])
+
class EDFDirectory(object):
+
"""
- Parses a directory for EDF files, which can be stored to a HDF5 file for further usage
+ Parses a directory for EDF files, which can be stored to a HDF5 file for
+ further usage
"""
- def __init__(self,datapath,ext="edf",**keyargs):
+
+ def __init__(self, datapath, ext="edf", **keyargs):
"""
required arguments:
- datapath ............. directory of the EDF file
+ datapath ..... directory of the EDF file
optional keyword arguments:
- ext .................. extension of the ccd files in the datapath (default: "edf")
+ ext .......... extension of the ccd files in the datapath
+ (default: "edf")
further keyword arguments are passed to EDFFile
"""
@@ -323,42 +358,45 @@ class EDFDirectory(object):
self.datapath = os.path.normpath(datapath)
self.extension = ext
- #create list of files to read
- self.files = glob.glob( os.path.join(self.datapath, '*.%s' %(self.extension)))
+ # create list of files to read
+ self.files = glob.glob(os.path.join(
+ self.datapath, '*.%s' % (self.extension)))
if len(self.files) == 0:
- print("XU.io.EDFDirectory: no files found in %s" %(self.datapath))
+ print("XU.io.EDFDirectory: no files found in %s" % (self.datapath))
return
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.EDFDirectory: %d files found in %s" %(len(self.files),self.datapath))
+ print("XU.io.EDFDirectory: %d files found in %s"
+ % (len(self.files), self.datapath))
self.init_keyargs = keyargs
-
- def Save2HDF5(self,h5,group="",comp=True):
+ def Save2HDF5(self, h5, group="", comp=True):
"""
- Saves the data stored in the EDF files in the specified directory
- in a HDF5 file as a HDF5 arrays in a subgroup.
- By default the data is stored in a group given by the foldername - this
- can be changed by passing the name of a target group or a path to the
- target group via the "group" keyword argument.
+ Saves the data stored in the EDF files in the specified directory in a
+ HDF5 file as a HDF5 arrays in a subgroup. By default the data is
+ stored in a group given by the foldername - this can be changed by
+ passing the name of a target group or a path to the target group via
+ the "group" keyword argument.
- required arguments.
- h5 ................... a HDF5 file object
+ Parameters
+ ----------
+ h5 ...... a HDF5 file object
optional keyword arguments:
- group ................ group where to store the data (defaults to pathname if group is empty string)
- comp ................. activate compression - true by default
+ group ... group where to store the data (defaults to pathname if
+ group is empty string)
+ comp .... activate compression - true by default
"""
- if isinstance(group,str):
+ if isinstance(group, str):
if group == "":
group = os.path.split(self.datapath)[1]
- try:
- g = h5.getNode(h5.root,group)
+ try:
+ g = h5.getNode(h5.root, group)
except:
- g = h5.createGroup(h5.root,group)
+ g = h5.createGroup(h5.root, group)
else:
g = group
@@ -370,7 +408,6 @@ class EDFDirectory(object):
for infile in self.files:
# read EDFFile and save to hdf5
filename = os.path.split(infile)[1]
- e = EDFFile(filename,path=self.datapath,**self.init_keyargs)
- #e.ReadData()
- e.Save2HDF5(h5,group=g)
-
+ e = EDFFile(filename, path=self.datapath, **self.init_keyargs)
+ # e.ReadData()
+ e.Save2HDF5(h5, group=g)
diff --git a/xrayutilities/io/fastscan.py b/xrayutilities/io/fastscan.py
new file mode 100644
index 0000000..9a896ff
--- /dev/null
+++ b/xrayutilities/io/fastscan.py
@@ -0,0 +1,688 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Raphael Grifone <raphael.grifone at esrf.fr>
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+modules to help with the analysis of FastScan data acquired at the ESRF.
+FastScan data are X-ray data (various detectors possible) acquired during
+scanning the sample in real space with a Piezo Scanner. The same functions
+might be used to analze traditional SPEC mesh scans.
+
+The module provides three core classes:
+
+* FastScan
+* FastScanCCD
+* FastScanSeries
+
+where the first two are able to parse single mesh/FastScans when one is
+interested in data of a single channel detector or are detector and the last
+one is able to parse full series of such mesh scans with either type of
+detector
+
+see examples/xrayutilities_kmap_ESRF.py for an example script
+"""
+
+import os.path
+import numpy
+
+# relative imports
+from . import SPECFile
+from . import EDFFile
+from ..exception import InputError
+from ..gridder import delta
+from ..gridder2d import Gridder2D
+from ..gridder2d import Gridder2DList
+from ..gridder3d import Gridder3D
+from ..normalize import blockAverage2D
+
+# python 2to3 compatibility
+try:
+ basestring
+except NameError:
+ basestring = str
+
+
+class FastScan(object):
+
+ """
+ class to help parsing and treating fast scan data. FastScan is the
+ aquisition of X-ray data while scanning the sample with piezo stages in
+ real space. It's is available at several beamlines at the ESRF synchrotron
+ light-source.
+ """
+
+ def __init__(self, filename, scannr,
+ xmotor='adcX', ymotor='adcY', path=""):
+ """
+ Constructor routine for the FastScan object. It initializes the object
+ and parses the spec-scan for the needed data which are saved in
+ properties of the FastScan object.
+
+ Parameters
+ ----------
+ filename: file name of the fast scan spec file
+ scannr: scannr of the to be parsed fast scan
+ optional:
+ xmotor: motor name of the x-motor (default: 'adcX' (ID01))
+ ymotor: motor name of the y-motor (default: 'adcY' (ID01))
+ path: optional path of the FastScan spec file
+ """
+ self.filename = filename
+ self.full_filename = os.path.join(path, filename)
+ self.filename = os.path.basename(self.full_filename)
+
+ self.scannr = scannr
+ self.xmotor = xmotor
+ self.ymotor = ymotor
+ # read the scan
+ self.specscan = None
+ self.parse()
+
+ def parse(self):
+ """
+ parse the specfile for the scan number specified in the constructor and
+ store the needed informations in the object properties
+ """
+
+ # parse the file
+ self.specfile = SPECFile(self.full_filename)
+ self.specscan = self.specfile.__getattr__('scan%d' % self.scannr)
+ self.specscan.ReadData()
+
+ self.xvalues = self.specscan.data[self.xmotor]
+ self.yvalues = self.specscan.data[self.ymotor]
+
+ self.data = self.specscan.data
+
+ def motorposition(self, motorname):
+ """
+ read the position of motor with name given by motorname from the data
+ file. In case the motor is included in the data columns the returned
+ object is an array with all the values from the file (although retrace
+ clean is respected if already performed). In the case the motor is not
+ moved during the scan only one value is returned.
+
+ Parameters
+ ----------
+ motorname: name of the motor for which the position is wanted
+
+ Returns
+ -------
+ val: motor position(s) of motor with name motorname during the scan
+ """
+ if self.specscan:
+ # try reading value from data
+ try:
+ return self.data[motorname]
+ except ValueError:
+ try:
+ return self.specscan.init_motor_pos['INIT_MOPO_%s'
+ % motorname]
+ except ValueError:
+ raise ValueError("given motorname '%s' not found in the "
+ "Spec-data" % motorname)
+ else:
+ return None
+
+ def retrace_clean(self):
+ """
+ function to clean the data of the scan from retrace artifacts created
+ by the zig-zag scanning motion of the piezo actuators the function
+ cleans the xvalues, yvalues and data attribute of the FastScan object.
+ """
+
+ # set window to determin the slope
+ window = [-1, 0, 1]
+ # calc the slope of x_motor movement using a window for better acuracy
+ slope = numpy.convolve(self.xvalues, window, mode='same') / \
+ numpy.convolve(numpy.arange(len(self.xvalues)), window, 'same')
+ # select where slope is above the slope mean value
+ # this can be modified if data points are missing of the retrace does
+ # not clean all points
+ mask = numpy.where(slope > slope.mean())
+
+ # reduce data size by cutting out retrace
+ self.xvalues = self.xvalues[mask]
+ self.yvalues = self.yvalues[mask]
+ self.data = self.data[mask]
+
+ def grid2D(self, nx, ny, **kwargs):
+ """
+ function to grid the counter data and return the gridded X,Y and
+ Intensity values.
+
+ Parameters
+ ----------
+ nx,ny: number of bins in x,y direction
+
+ optional keyword arguments:
+ counter: name of the counter to use for gridding (default: 'mpx4int'
+ (ID01))
+ gridrange: range for the gridder: format: ((xmin,xmax),(ymin,ymax))
+
+ Returns
+ -------
+ Gridder2D object with X,Y,data on regular x,y-grid
+ """
+ if 'counter' in kwargs:
+ self.counter = kwargs['counter']
+ kwargs.pop("counter")
+ else:
+ self.counter = 'mpx4int'
+
+ if 'gridrange' in kwargs:
+ gridrange = kwargs['gridrange']
+ kwargs.pop("gridrange")
+ else:
+ gridrange = None
+
+ # define gridder
+ g2d = Gridder2D(nx, ny)
+ if gridrange:
+ g2d.dataRange(gridrange[0][0], gridrange[0][1],
+ gridrange[1][0], gridrange[1][1])
+
+ # check if counter is in data fields
+ try:
+ inte = self.data[self.counter]
+ except ValueError:
+ raise ValueError("field named '%s' not found in data parsed from "
+ "scan #%d in file %s"
+ % (self.counter, self.scannr, self.filename))
+
+ # grid data
+ g2d(self.xvalues, self.yvalues, self.data[self.counter])
+
+ # return gridded data
+ return g2d
+
+
+class FastScanCCD(FastScan):
+
+ """
+ class to help parsing and treating fast scan data including CCD frames.
+ FastScan is the aquisition of X-ray data while scanning the sample with
+ piezo stages in real space. It's is available at several beamlines at the
+ ESRF synchrotron light-source. During such fast scan at every grid point
+ CCD frames are recorded and need to be analyzed
+ """
+
+ def _gridCCDnumbers(self, nx, ny, ccdnr, gridrange=None):
+ """
+ internal function to grid the CCD frame number to produce a list of
+ ccd-files per bin needed for the further treatment
+
+ Parameters
+ ----------
+ nx,ny: number of bins in x,y direction
+ ccdnr: array with ccd file numbers of length
+ length(FastScanCCD.data) OR a string with the data
+ column name for the file ccd-numbers
+
+ optional:
+ gridrange: range for the gridder: format: ((xmin,xmax),(ymin,ymax))
+
+ Returns
+ -------
+ gridder object: regular x,y-grid as well as 4-dimensional data
+ object
+ """
+ g2l = Gridder2DList(nx, ny)
+ if gridrange:
+ g2l.dataRange(gridrange[0][0], gridrange[0][1],
+ gridrange[1][0], gridrange[1][1])
+
+ if isinstance(ccdnr, basestring):
+ # check if counter is in data fields
+ try:
+ ccdnumbers = self.data[ccdnr]
+ except ValueError:
+ raise ValueError("field named '%s' not found in data parsed "
+ "from scan #%d in file %s"
+ % (ccdnr, self.scannr, self.filename))
+ elif isinstance(ccdnr, (list, tuple, numpy.ndarray)):
+ ccdnumbers = ccdnr
+ else:
+ raise ValueError("xu.FastScanCCD: wrong data type for "
+ "argument 'ccdnr'")
+
+ # assign ccd frames to grid
+ g2l(self.xvalues, self.yvalues, ccdnumbers)
+
+ return g2l
+
+ def gridCCD(self, nx, ny, ccdtemplate, ccdnr, roi=None, path="",
+ nav=[1, 1], gridrange=None, filterfunc=None):
+ """
+ function to grid the internal data and ccd files and return the gridded
+ X,Y and DATA values. DATA represents a 4D with first two dimensions
+ representing X,Y and the remaining two dimensions representing detector
+ channels
+
+ Parameters
+ ----------
+ nx,ny: number of bins in x,y direction
+ ccdtemplate: template string for the ccdfilenames
+ ccdnr: array with ccd file numbers of length
+ length(FastScanCCD.data) OR a string with the data
+ column name for the file ccd-numbers
+
+ optional:
+ roi: region of interest on the 2D detector. should be a list
+ of lower and upper bounds of detector channels for the
+ two pixel directions (default: None)
+ path: common path of the CCDframe
+ nav: number of detector pixel which will be averaged together
+ (reduces the date size)
+ gridrange: range for the gridder: format: ((xmin,xmax),(ymin,ymax))
+ filterfunc: function applied to the CCD-frames before any
+ processing. this function should take a single argument
+ which is the ccddata which need to be returned with the
+ same shape! e.g. remove hot pixels, flat/darkfield
+ correction
+
+ Returns
+ -------
+ X,Y,DATA: regular x,y-grid as well as 4-dimensional data object
+ """
+
+ g2l = _gridCCDnumbers(self, nx, ny, ccdnr, gridrange=gridrange)
+ gdata = g2l.data
+
+ self.ccdtemplate = os.path.join(path, ccdtemplate)
+ # get CCDframe numbers and motor values
+ valuelist = self.getCCDFrames(posx, posy, typ)
+ # read ccd shape from first image
+ ccdshape = blockAverage2D(
+ EDFFile(self.ccdtemplate % (0, valuelist[0][-1][0])).data,
+ nav[0], nav[1], roi=roi).shape
+ self.ccddata = numpy.zeros((nx, ny, ccdshape[0], ccdshape[1]))
+
+ # go through the gridded data and average the ccdframes
+ for i in range(gdata.shape[0]):
+ for j in range(gdata.shape[1]):
+ if len(gdata[i, j]) == 0:
+ continue
+ else:
+ framecount = 0
+ # read ccdframes and average them
+ for k in range(len(gdata[i, j])):
+ e = EDFFile(self.ccdtemplate % gdata[i, j][k])
+ if filterfunc:
+ ccdfilt = filterfunc(e.data)
+ else:
+ ccdfilt = e.data
+ ccdframe = blockAverage2D(ccdfilt, nav[0], nav[1],
+ roi=roi)
+ self.ccddata[i, j, :, :] += ccdframe
+ framecount += 1
+ self.ccddata[i, j, :, :] = self.ccddata[i, j, :, :] / \
+ float(framecount)
+
+ return g2l.xmatrix, g2l.ymatrix, self.ccddata
+
+
+class FastScanSeries(object):
+
+ """
+ class to help parsing and treating a series of fast scan data including CCD
+ frames. FastScan is the aquisition of X-ray data while scanning the sample
+ with piezo stages in real space. It's is available at several beamlines at
+ the ESRF synchrotron light-source. During such fast scan at every grid
+ point CCD frames are recorded and need to be analyzed.
+
+ For the series of FastScans we assume that they are measured at different
+ goniometer angles and therefore transform the data to reciprocal space.
+ """
+
+ def __init__(self, filenames, scannrs, nx, ny, *args, **kwargs):
+ """
+ Constructor routine for the FastScanSeries object. It initializes the
+ object and creates a list of FastScanCCD objects. Importantly it also
+ expects the motor names of the angles needed for reciprocal space
+ conversion.
+
+ Parameters
+ ----------
+ filenames: file names of the fast scan spec files, in case of more
+ than one filename supply a list of names and also a list of
+ scan numbers for the different files in the 'scannrs'
+ argument
+ scannrs: scannrs of the to be parsed fast scans. in case of one
+ specfile this is a list of numbers (e.g. [1,2,3]). when
+ multiple filenames are given supply a separate list for
+ every file (e.g. [[1,2,3],[2,4]])
+ nx,ny: grid-points for the real space grid
+ *args: motor names for the Reciprocal space conversion. The order
+ needs be as required by the QConversion.area() function.
+ optional keyword arguments:
+ xmotor: motor name of the x-motor (default: 'adcX' (ID01))
+ ymotor: motor name of the y-motor (default: 'adcY' (ID01))
+ ccdnr: name of the ccd-number data column
+ (default: 'imgnr' (ID01))
+ counter: name of a defined counter (roi) in the spec file
+ (default: 'ccdint1' (ID01))
+ path: optional path of the FastScan spec file (default: '')
+
+ """
+
+ if 'ccdnr' in kwargs:
+ self.ccdnr = kwargs['ccdnr']
+ kwargs.pop("ccdnr")
+ else:
+ self.ccdnr = 'imgnr'
+
+ if 'counter' in kwargs:
+ self.counter = kwargs['counter']
+ kwargs.pop("counter")
+ else:
+ self.counter = 'ccdint1'
+
+ self.fastscans = []
+ self.nx = nx
+ self.ny = ny
+ self.motor_pos = None
+ self.gridded = False
+
+ self.gonio_motors = []
+ # save motor names
+ for arg in args:
+ if not isinstance(arg, basestring):
+ raise ValueError("one of the motor name arguments is not of "
+ "type 'str' but %s" % str(type(arg)))
+ self.gonio_motors.append(arg)
+
+ # create list of FastScans
+ if isinstance(filenames, basestring):
+ filenames = [filenames]
+ scannrs = [scannrs]
+ if isinstance(filenames, (tuple, list)):
+ for fname in filenames:
+ for snrs in scannrs[filenames.index(fname)]:
+ self.fastscans.append(FastScanCCD(fname, snrs, **kwargs))
+ else:
+ raise ValueError("argument 'filenames' is not of "
+ "appropriate type!")
+
+ def retrace_clean(self):
+ """
+ perform retrace clean for every FastScan in the series
+ """
+ self.gridded = False
+ self.xmin = numpy.min(self.fastscans[0].xvalues)
+ self.ymin = numpy.min(self.fastscans[0].yvalues)
+ self.xmax = numpy.max(self.fastscans[0].xvalues)
+ self.ymax = numpy.max(self.fastscans[0].yvalues)
+
+ for fs in self.fastscans:
+ fs.retrace_clean()
+
+ if numpy.max(fs.xvalues) > self.xmax:
+ self.xmax = numpy.max(fs.xvalues)
+ if numpy.max(fs.yvalues) > self.ymax:
+ self.ymax = numpy.max(fs.yvalues)
+ if numpy.min(fs.xvalues) < self.xmin:
+ self.xmin = numpy.min(fs.xvalues)
+ if numpy.min(fs.yvalues) < self.ymin:
+ self.ymin = numpy.min(fs.yvalues)
+
+ def align(self, deltax, deltay):
+ """
+ Since a sample drift or shift due to rotation often occurs between
+ different FastScans it should be correct before combining them. Since
+ determining such a shift is not straight-forward in general the user
+ needs to supply the routine with the shifts in order correct the
+ x,y-values for the different FastScans. Such a routine could for
+ example use the integrated CCD intensities and determine the shift
+ using a cross-convolution.
+
+ Parameters
+ ----------
+ deltax: list of shifts in x-direction for every FastScan in the
+ data structure
+ deltay: same for the y-direction
+ """
+ self.gridded = False
+ self.xmin = numpy.min(self.fastscans[0].xvalues)
+ self.ymin = numpy.min(self.fastscans[0].yvalues)
+ self.xmax = numpy.max(self.fastscans[0].xvalues)
+ self.ymax = numpy.max(self.fastscans[0].yvalues)
+ for fs in self.fastscans:
+ i = self.fastscans.index(fs)
+ fs.xvalues += deltax[i]
+ fs.yvalues += deltay[i]
+
+ if numpy.max(fs.xvalues) > self.xmax:
+ self.xmax = numpy.max(fs.xvalues)
+ if numpy.max(fs.yvalues) > self.ymax:
+ self.ymax = numpy.max(fs.yvalues)
+ if numpy.min(fs.xvalues) < self.xmin:
+ self.xmin = numpy.min(fs.xvalues)
+ if numpy.min(fs.yvalues) < self.ymin:
+ self.ymin = numpy.min(fs.yvalues)
+
+ def read_motors(self):
+ """
+ read motor values from the series of fast scans
+ """
+ self.motor_pos = numpy.zeros((len(self.fastscans),
+ len(self.gonio_motors)))
+ for i in range(len(self.fastscans)):
+ fs = self.fastscans[i]
+ for j in range(len(self.gonio_motors)):
+ mname = self.gonio_motors[j]
+ self.motor_pos[i, j] = fs.motorposition(mname)
+
+ def getCCDFrames(self, posx, posy, typ='real'):
+ """
+ function to determine the list of ccd-frame numbers for a specific real
+ space position. The real space position must be within the data limits
+ of the FastScanSeries otherwise an ValueError is thrown
+
+ Parameters
+ ----------
+ posx: real space x-position or index in x direction
+ posy: real space y-position or index in y direction
+
+ optional:
+ typ: type of coordinates. specifies if the position is specified as
+ real space coordinate or as index. valid values are 'real' and
+ 'index'. (default: 'real')
+
+ Returns
+ -------
+ [[motorpos1, ccdnrs1], [motorpos2, ccdnrs2], ...] where motorposN is
+ from the N-ths FastScan in the series and ccdnrsN is the list of
+ according CCD-frames
+ """
+
+ # determine grid point for position x,y
+ if typ == 'real':
+ # grid point calculation
+ def gindex(x, min, delt):
+ return numpy.round((x - min) / delt)
+
+ xdelta = delta(self.xmin, self.xmax, self.nx)
+ ydelta = delta(self.ymin, self.ymax, self.ny)
+ xidx = gindex(posx, self.xmin, xdelta)
+ yidx = gindex(posy, self.ymin, ydelta)
+ elif typ == 'index':
+ xidx = posx
+ yidx = posy
+ else:
+ raise ValueError("given value of 'typ' is invalid.")
+
+ if xidx >= self.nx or xidx < 0:
+ raise ValueError("specified x-position is out of the data range")
+ if yidx > self.ny or yidx < 0:
+ raise ValueError("specified y-position is out of the data range")
+
+ # read motor values and perform gridding for all subscans
+ if not self.gridded:
+ self.read_motors()
+ self.glist = []
+ for fs in self.fastscans:
+ g2l = fs._gridCCDnumbers(
+ self.nx, self.ny, self.ccdnr,
+ gridrange=((self.xmin, self.xmax), (self.ymin, self.ymax)))
+ self.glist.append(g2l) # contains the ccdnumbers in g2l.data
+
+ self.gridded = True
+
+ # return the ccdnumbers and goniometer angles for this position
+ ret = []
+ for i in range(len(self.glist)):
+ motorpos = self.motor_pos[i]
+ ccdnrs = self.glist[i].data[xidx, yidx]
+ ret.append([motorpos, ccdnrs])
+
+ return ret
+
+ def rawRSM(self, posx, posy, qconv, ccdtemp, path, roi=None,
+ nav=[1, 1], typ='real', filterfunc=None, **kwargs):
+ """
+ function to return the reciprocal space map data at a certain
+ x,y-position from a series of FastScan measurements. It necessary to
+ give the QConversion-object to be used for the reciprocal space
+ conversion. The QConversion-object is expected to have the 'area'
+ conversion routines configured properly.
+
+ Parameters
+ ----------
+ posx: real space x-position or index in x direction
+ posy: real space y-position or index in y direction
+ qconv: QConversion-object to be used for the conversion of the
+ CCD-data to reciprocal space
+ ccdtemp: template string for the ccdfilenames
+
+ optional:
+ path: common path of the CCDframes
+ roi: region of interest on the 2D detector. should be a list
+ of lower and upper bounds of detector channels for the
+ two pixel directions (default: None)
+ nav: number of detector pixel which will be averaged
+ together (reduces the date size)
+ typ: type of coordinates. specifies if the position is
+ specified as real space coordinate or as index. valid
+ values are 'real' and 'index'. (default: 'real')
+ filterfunc: function applied to the CCD-frames before any
+ processing. this function should take a single argument
+ which is the ccddata which need to be returned with the
+ same shape! e.g. remove hot pixels, flat/darkfield
+ correction
+ UB: sample orientation matrix
+
+ Returns
+ -------
+ qx,qy,qz,ccddata,valuelist: raw data of the reciprocal space map and
+ valuelist containing the ccdframe numbers
+ and corresponding motor positions
+ """
+ if 'UB' in kwargs:
+ U = kwargs['UB']
+ kwargs.pop("UB")
+ else:
+ U = numpy.identity(3)
+
+ # get CCDframe numbers and motor values
+ valuelist = self.getCCDFrames(posx, posy, typ)
+ # load ccd frames and convert to reciprocal space
+ self.ccdtemplate = os.path.join(path, ccdtemp)
+ # read ccd shape from first image
+ ccdshape = blockAverage2D(
+ EDFFile(self.ccdtemplate % (valuelist[0][1][0])).data,
+ nav[0], nav[1], roi=roi).shape
+ ccddata = numpy.zeros((len(self.fastscans), ccdshape[0], ccdshape[1]))
+ motors = []
+ for i in range(len(self.gonio_motors)):
+ motors.append(numpy.zeros(0))
+ # go through the gridded data and average the ccdframes
+ for i in range(len(self.fastscans)):
+ imotors, ccdnrs = valuelist[i]
+ # read CCD
+ if len(ccdnrs) == 0:
+ continue
+ else:
+ # append motors
+ for j in range(len(self.gonio_motors)):
+ motors[j] = numpy.append(motors[j], imotors[j])
+ framecount = 0
+ # read ccdframes and average them
+ for k in range(len(ccdnrs)):
+ edf = EDFFile(self.ccdtemplate % ccdnrs[k])
+ if filterfunc:
+ ccdfilt = filterfunc(edf.data)
+ else:
+ ccdfilt = edf.data
+ ccdframe = blockAverage2D(ccdfilt, nav[0], nav[1], roi=roi)
+ ccddata[i, :, :] += ccdframe
+ framecount += 1
+ ccddata[i, :, :] = ccddata[i, :, :] / float(framecount)
+
+ qx, qy, qz = qconv.area(*motors, roi=roi, Nav=nav, UB=U)
+ return qx, qy, qz, ccddata, valuelist
+
+ def gridRSM(self, posx, posy, qnx, qny, qnz, qconv, ccdtemp, path="",
+ roi=None, nav=[1, 1], typ='real', filterfunc=None, **kwargs):
+ """
+ function to calculate the reciprocal space map at a certain
+ x,y-position from a series of FastScan measurements it is necessary to
+ specify the number of grid-oints for the reciprocal space map and the
+ QConversion-object to be used for the reciprocal space conversion. The
+ QConversion-object is expected to have the 'area' conversion routines
+ configured properly.
+
+ Parameters
+ ----------
+ posx: real space x-position or index in x direction
+ posy: real space y-position or index in y direction
+ qnx: number of points in the Qx direction of the gridded
+ reciprocal space map
+ qny: same for y direction
+ qnz: same for z directino
+ qconv: QConversion-object to be used for the conversion of the
+ CCD-data to reciprocal space
+ ccdtemp: template string for the ccdfilenames
+
+ optional:
+ path: common path of the CCDframes
+ roi: region of interest on the 2D detector. should be a list
+ of lower and upper bounds of detector channels for the
+ two pixel directions (default: None)
+ nav: number of detector pixel which will be averaged together
+ (reduces the date size)
+ typ: type of coordinates. specifies if the position is
+ specified as real space coordinate or as index. valid
+ values are 'real' and 'index'. (default: 'real')
+ filterfunc: function applied to the CCD-frames before any
+ processing. this function should take a single argument
+ which is the ccddata which need to be returned with the
+ same shape! e.g. remove hot pixels, flat/darkfield
+ correction
+ UB: sample orientation matrix
+
+ Returns
+ -------
+ Gridder3D object with gridded reciprocal space map
+ """
+ qx, qy, qz, ccddata, vallist = self.rawRSM(
+ posx, posy, qconv, ccdtemp, path, roi=roi, nav=nav,
+ typ=typ, filterfunc=filterfunc, **kwargs)
+ # perform 3D gridding and return the data or gridder
+ g = Gridder3D(qnx, qny, qnz)
+ g(qx, qy, qz, ccddata)
+ return g
diff --git a/xrayutilities/io/helper.py b/xrayutilities/io/helper.py
index 6c82902..7058ec8 100644
--- a/xrayutilities/io/helper.py
+++ b/xrayutilities/io/helper.py
@@ -19,41 +19,52 @@
"""
convenience functions to open files for various data file reader
-these functions should be used in new parsers since they transparently allow to open gzipped and bzipped files
+these functions should be used in new parsers since they transparently allow to
+open gzipped and bzipped files
"""
import os
import gzip
import bz2
+import sys
+
+if sys.version_info >= (3, 3):
+ import lzma # new in python 3.3
from .. import config
from ..exception import InputError
-def xu_open(filename,mode='rb'):
+
+def xu_open(filename, mode='rb'):
"""
function to open a file no matter if zipped or not. Files with extension
- '.gz' or '.bz2' are assumed to be compressed and transparently opened to read like
- usual files.
+ '.gz' or '.bz2' are assumed to be compressed and transparently opened to
+ read like usual files.
Parameters
----------
filename: filename of the file to open (full including path)
mode: mode in which the file should be opened
-
+
Returns
-------
file handle of the opened file
- If the file does not exist an IOError is raised by the open routine, which is not
- caught within the function
+ If the file does not exist an IOError is raised by the open routine, which
+ is not caught within the function
"""
if os.path.splitext(filename)[-1] == '.gz':
- fid = gzip.open(filename,mode)
+ fid = gzip.open(filename, mode)
elif os.path.splitext(filename)[-1] == '.bz2':
- fid = bz2.BZ2File(filename,mode)
+ fid = bz2.BZ2File(filename, mode)
+ elif os.path.splitext(filename)[-1] == '.xz':
+ if sys.version_info >= (3, 3):
+ fid = lzma.open(filename, mode)
+ else:
+ raise TypeError("File compression type not supported in Python "
+ "versions prior to 3.3")
else:
- fid = open(filename,mode)
+ fid = open(filename, mode)
return fid
-
diff --git a/xrayutilities/io/imagereader.py b/xrayutilities/io/imagereader.py
index b837844..ab9d3c0 100644
--- a/xrayutilities/io/imagereader.py
+++ b/xrayutilities/io/imagereader.py
@@ -19,27 +19,32 @@ import numpy
import time
import os
import subprocess
-import gzip
# relative imports from xrayutilities
+from .helper import xu_open
from .. import config
from ..exception import InputError
+
class ImageReader(object):
+
"""
parse CCD frames in the form of tiffs or binary data (*.bin)
to numpy arrays. ignore the header since it seems to contain
no useful data
The routine was tested so far with
- RoperScientific files with 4096x4096 pixels created at Hasylab Hamburg,
- which save an 16bit integer per point.
- Perkin Elmer images created at Hasylab Hamburg with 2048x2048 pixels.
+
+ 1. RoperScientific files with 4096x4096 pixels created at Hasylab Hamburg,
+ which save an 16bit integer per point.
+ 2. Perkin Elmer images created at Hasylab Hamburg with 2048x2048 pixels.
"""
- def __init__(self,nop1,nop2,hdrlen=0,flatfield=None,darkfield=None,dtype=numpy.int16,byte_swap=False):
+
+ def __init__(self, nop1, nop2, hdrlen=0, flatfield=None, darkfield=None,
+ dtype=numpy.int16, byte_swap=False):
"""
- initialize the ImageReader reader, which includes setting the dimension of
- the images as well as defining the data used for flat- and darkfield
+ initialize the ImageReader reader, which includes setting the dimension
+ of the images as well as defining the data used for flat- and darkfield
correction!
Parameter
@@ -49,7 +54,8 @@ class ImageReader(object):
hdrlen: length of the file header which should be ignored
flatfield: filename or data for flatfield correction. supported file
types include (*.bin/*.tif (also compressed .xz or .gz)
- and *.npy files). otherwise a 2D numpy array should be given
+ and *.npy files). otherwise a 2D numpy array should be
+ given
darkfield: filename or data for darkfield correction. same types as
for flat field are supported.
dtype: datatype of the stored values (default: numpy.int16)
@@ -57,39 +63,47 @@ class ImageReader(object):
"""
# save number of pixels per image
- self.nop1= nop1
- self.nop2= nop2
+ self.nop1 = nop1
+ self.nop2 = nop2
self.dtype = dtype
self.hdrlen = hdrlen
self.byteswap = byte_swap
# read flatfield
if flatfield:
- if isinstance(flatfield,str):
+ if isinstance(flatfield, str):
if os.path.splitext(flatfield)[1] == '.npy':
self.flatfield = numpy.load(flatfield)
- elif os.path.splitext(flatfield)[1] in ['.gz','.xz','.bin','.tif']:
- self.flatfield = self.readImage(flatfield) # read without flatc and darkc
+ elif os.path.splitext(flatfield)[1] in \
+ ['.gz', '.xz', '.bin', '.tif']:
+ # read without flatc and darkc
+ self.flatfield = self.readImage(flatfield)
else:
- raise InputError("Error: unknown filename for flatfield correction!")
- elif isinstance(flatfield,numpy.ndarray):
+ raise InputError("Error: unknown filename for "
+ "flatfield correction!")
+ elif isinstance(flatfield, numpy.ndarray):
self.flatfield = flatfield
else:
- raise InputError("Error: unsupported type for flatfield correction!")
+ raise InputError("Error: unsupported type for "
+ "flatfield correction!")
# read darkfield
if darkfield:
- if isinstance(darkfield,str):
+ if isinstance(darkfield, str):
if os.path.splitext(darkfield)[1] == '.npy':
self.darkfield = numpy.load(darkfield)
- elif os.path.splitext(darkfield)[1] in ['.gz','.xz','.bin','.tif']:
- self.darkfield = self.readImage(darkfield) # read without flatc and darkc
+ elif os.path.splitext(darkfield)[1] in \
+ ['.gz', '.xz', '.bin', '.tif']:
+ # read without flatc and darkc
+ self.darkfield = self.readImage(darkfield)
else:
- raise InputError("Error: unknown filename for darkfield correction!")
- elif isinstance(darkfield,numpy.ndarray):
+ raise InputError("Error: unknown filename for "
+ "darkfield correction!")
+ elif isinstance(darkfield, numpy.ndarray):
self.darkfield = darkfield
else:
- raise InputError("Error: unsupported type for darkfield correction!")
+ raise InputError("Error: unsupported type for "
+ "darkfield correction!")
if flatfield:
self.flatc = True
@@ -104,8 +118,7 @@ class ImageReader(object):
else:
self.darkc = False
-
- def readImage(self,filename):
+ def readImage(self, filename):
"""
read image file
and correct for dark- and flatfield in case the necessary data are
@@ -121,50 +134,56 @@ class ImageReader(object):
"""
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.ImageReader.readImage: file %s"%(filename))
+ print("XU.io.ImageReader.readImage: file %s" % (filename))
t1 = time.time()
if filename[-2:] == 'xz':
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.ImageReader.readImage: uncompressing file %s"%(filename))
+ print("XU.io.ImageReader.readImage: uncompressing file %s"
+ % (filename))
- subprocess.call("xz --decompress --verbose --keep %s" %(filename),shell=True)
+ subprocess.call("xz --decompress --verbose --keep %s"
+ % (filename), shell=True)
fh = open(filename[:-3], 'rb')
- elif filename[-2:] == 'gz':
- fh = gzip.open(filename, 'rb')
else:
- fh = open(filename, 'rb')
+ fh = xu_open(filename)
# jump over header
fh.seek(self.hdrlen)
# read image
if filename[-2:] == 'gz':
- img = numpy.fromstring(fh.read(),dtype=self.dtype,count=self.nop1*self.nop2)
+ img = numpy.fromstring(fh.read(), dtype=self.dtype,
+ count=self.nop1 * self.nop2)
else:
- img = numpy.fromfile(fh,dtype=self.dtype,count=self.nop1*self.nop2)
+ img = numpy.fromfile(fh, dtype=self.dtype,
+ count=self.nop1 * self.nop2)
if self.byteswap:
img = img.byteswap()
- img.shape = (self.nop1,self.nop2) # reshape the data
+ img.shape = (self.nop1, self.nop2) # reshape the data
# darkfield correction
if self.darkc:
- imgf = (img-self.darkfield).astype(numpy.float32)
- else: imgf = img.astype(numpy.float32)
+ imgf = (img - self.darkfield).astype(numpy.float32)
+ else:
+ imgf = img.astype(numpy.float32)
# kill negativ pixels
- #numpy.clip(imgf,1e-6,numpy.Inf,out=imgf)
+ # numpy.clip(imgf,1e-6,numpy.Inf,out=imgf)
# flatfield correction
if self.flatc:
- imgf = imgf/self.flatfield
+ imgf = imgf / self.flatfield
fh.close()
if os.path.splitext(filename)[1] == '.xz':
- subprocess.call(["rm","%s"%(filename[:-3])])
+ subprocess.call(["rm", "%s" % (filename[:-3])])
if config.VERBOSITY >= config.INFO_ALL:
t2 = time.time()
- print("XU.io.ImageReader.readImage: parsing time %8.3f"%(t2-t1))
+ print("XU.io.ImageReader.readImage: parsing time %8.3f"
+ % (t2 - t1))
return imgf
+
class PerkinElmer(ImageReader):
+
"""
parse PerkinElmer CCD frames (*.bin) to numpy arrays
Ignore the header since it seems to contain no useful data
@@ -172,10 +191,11 @@ class PerkinElmer(ImageReader):
The routine was tested only for files with 2048x2048 pixel images
created at Hasylab Hamburg which save an 32bit float per point.
"""
- def __init__(self,**keyargs):
+
+ def __init__(self, **keyargs):
"""
- initialize the PerkinElmer reader, which includes setting the dimension of
- the images as well as defining the data used for flat- and darkfield
+ initialize the PerkinElmer reader, which includes setting the dimension
+ of the images as well as defining the data used for flat- and darkfield
correction!
Parameter
@@ -188,11 +208,12 @@ class PerkinElmer(ImageReader):
for flat field are supported.
"""
- ImageReader.__init__(self,2048,2048,hdrlen=8,dtype=numpy.float32,byte_swap=False,**keyargs)
-
+ ImageReader.__init__(self, 2048, 2048, hdrlen=8, dtype=numpy.float32,
+ byte_swap=False, **keyargs)
class RoperCCD(ImageReader):
+
"""
parse RoperScientific CCD frames (*.bin) to numpy arrays
Ignore the header since it seems to contain no useful data
@@ -200,7 +221,8 @@ class RoperCCD(ImageReader):
The routine was tested only for files with 4096x4096 pixel images
created at Hasylab Hamburg which save an 16bit integer per point.
"""
- def __init__(self,**keyargs):
+
+ def __init__(self, **keyargs):
"""
initialize the RoperCCD reader, which includes setting the dimension of
the images as well as defining the data used for flat- and darkfield
@@ -216,5 +238,5 @@ class RoperCCD(ImageReader):
for flat field are supported.
"""
- ImageReader.__init__(self,4096,4096,hdrlen=216,dtype=numpy.int16,byte_swap=False,**keyargs)
-
+ ImageReader.__init__(self, 4096, 4096, hdrlen=216, dtype=numpy.int16,
+ byte_swap=False, **keyargs)
diff --git a/xrayutilities/io/panalytical_xml.py b/xrayutilities/io/panalytical_xml.py
index 32785ad..c288691 100644
--- a/xrayutilities/io/panalytical_xml.py
+++ b/xrayutilities/io/panalytical_xml.py
@@ -25,86 +25,103 @@ want to keep the number of dependancies as small as possible
from xml.dom import minidom
import numpy
import os
+import warnings
+from .helper import xu_open
from .. import config
+
class XRDMLMeasurement(object):
+
"""
class to handle scans in a XRDML datafile
"""
- def __init__(self,measurement):
+
+ def __init__(self, measurement):
"""
initialization routine for a XRDML measurement which parses are all
scans within this measurement.
"""
- slist = measurement.getElementsByTagName("scan") # get scans in <xrdMeasurement>
+ # get scans in <xrdMeasurement>
+ slist = measurement.getElementsByTagName("scan")
self.ddict = {}
is_scalar = 0
- #loop over all scan entries - scan points
+ # loop over all scan entries - scan points
for s in slist:
# check if scan is complete
scanstatus = s.getAttribute("status")
- if scanstatus == "Aborted" and len(slist)>1:
+ if scanstatus == "Aborted" and len(slist) > 1:
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.io.XRDMLFile: subscan has been aborted (part of the data unavailable)!")
+ print("XU.io.XRDMLFile: subscan has been aborted "
+ "(part of the data unavailable)!")
else:
+ self.scanmotname = s.getAttribute("scanAxis")
points = s.getElementsByTagName("dataPoints")[0]
# add count time to output data
- countTime = points.getElementsByTagName("commonCountingTime")[0].childNodes[0].nodeValue
+ countTime = points.getElementsByTagName(
+ "commonCountingTime")[0].childNodes[0].nodeValue
if "countTime" not in self.ddict:
self.ddict["countTime"] = []
self.ddict["countTime"].append(float(countTime))
- #check for intensities first to get number of points in scan
+ # check for intensities first to get number of points in scan
det = points.getElementsByTagName("intensities")[0]
data = det.childNodes[0]
# count time normalization; output is counts/sec
- data_list = (numpy.fromstring(data.nodeValue,sep=" ")/float(countTime)).tolist()
+ data_list = (numpy.fromstring(data.nodeValue, sep=" ") /
+ float(countTime)).tolist()
nofpoints = len(data_list)
if "detector" not in self.ddict:
self.ddict["detector"] = []
self.ddict["detector"].append(data_list)
# if present read beamAttenuationFactors
- # they are already corrected in the data file, but may be interesting
+ # they are already corrected in the data file, but may be
+ # interesting
attfact = points.getElementsByTagName("beamAttenuationFactors")
- if len(attfact)!=0:
+ if len(attfact) != 0:
data = attfact[0].childNodes[0]
- data_list = numpy.fromstring(data.nodeValue,sep=" ").tolist()
+ data_list = numpy.fromstring(data.nodeValue, sep=" ")
+ data_list = data_list.tolist()
nofpoints = len(data_list)
if "beamAttenuationFactors" not in self.ddict:
self.ddict["beamAttenuationFactors"] = []
self.ddict["beamAttenuationFactors"].append(data_list)
- #read the axes position
+ # read the axes position
pos = points.getElementsByTagName("positions")
for p in pos:
- #read axis name and unit
+ # read axis name and unit
aname = p.getAttribute("axis")
aunit = p.getAttribute("unit")
- #read axis data
+ # read axis data
l = p.getElementsByTagName("listPositions")
s = p.getElementsByTagName("startPosition")
e = p.getElementsByTagName("endPosition")
- if len(l)!=0: # listPositions
+ if len(l) != 0: # listPositions
l = l[0]
data = l.childNodes[0]
- data_list = numpy.fromstring(data.nodeValue,sep=" ").tolist()
- elif len(s)!=0: # start endPosition
- data_list = numpy.linspace(float(s[0].childNodes[0].nodeValue),float(e[0].childNodes[0].nodeValue),nofpoints).tolist()
- else: # commonPosition
+ data_list = numpy.fromstring(data.nodeValue, sep=" ")
+ data_list = data_list.tolist()
+ elif len(s) != 0: # start endPosition
+ data_list = numpy.linspace(
+ float(s[0].childNodes[0].nodeValue),
+ float(e[0].childNodes[0].nodeValue),
+ nofpoints).tolist()
+ else: # commonPosition
l = p.getElementsByTagName("commonPosition")
l = l[0]
data = l.childNodes[0]
- data_list = numpy.fromstring(data.nodeValue,sep=" ").tolist()
+ data_list = numpy.fromstring(data.nodeValue, sep=" ")
+ data_list = data_list.tolist()
is_scalar = 1
- #print(data_list)
- #have to append the data to the data dictionary in case the scan is complete!
+ # have to append the data to the data dictionary in case
+ # the scan is complete!
if aname not in self.ddict:
self.ddict[aname] = []
if not is_scalar:
@@ -113,33 +130,46 @@ class XRDMLMeasurement(object):
self.ddict[aname].append(data_list[0])
is_scalar = 0
- #finally all scan data needs to be converted to numpy arrays
+ # finally all scan data needs to be converted to numpy arrays
for k in self.ddict.keys():
self.ddict[k] = numpy.array(self.ddict[k])
- #flatten output if only one scan was present
+ # flatten output if only one scan was present
if len(slist) == 1:
for k in self.ddict.keys():
self.ddict[k] = numpy.ravel(self.ddict[k])
- def __getitem__(self,key):
+ # save scanmot-values and detector counts in special arrays
+ if self.scanmotname in ['2Theta-Omega', 'Gonio']:
+ self.scanmot = self.ddict['2Theta']
+ elif self.scanmotname == 'Omega-2Theta':
+ self.scanmot = self.ddict['Omega']
+ elif self.scanmotname in self.ddict.keys():
+ self.scanmot = self.ddict[self.scanmotname]
+ else:
+ warnings.warn('XU.io: unknown scan motor name in XRDML-File')
+ self.int = self.ddict['detector']
+
+ def __getitem__(self, key):
return self.ddict[key]
def __str__(self):
ostr = "XRDML Measurement\n"
for k in self.ddict.keys():
- ostr += "%s with %s points\n" %(k,str(self.ddict[k].shape))
+ ostr += "%s with %s points\n" % (k, str(self.ddict[k].shape))
return ostr
class XRDMLFile(object):
+
"""
class to handle XRDML data files. The class is supplied with a file
name and uses the XRDMLScan class to parse the xrdMeasurement in the
file
"""
- def __init__(self,fname):
+
+ def __init__(self, fname):
"""
initialization routine supplied with a filename
the file is automatically parsed and the data are available
@@ -152,12 +182,12 @@ class XRDMLFile(object):
"""
self.filename = fname
- d = minidom.parse(fname)
+ d = minidom.parse(xu_open(fname))
root = d.childNodes[0]
slist = root.getElementsByTagName("xrdMeasurement")
- #determine the number of scans in the file
+ # determine the number of scans in the file
self.nscans = len(slist)
self.scans = []
for s in slist:
@@ -167,25 +197,27 @@ class XRDMLFile(object):
self.scan = self.scans[0]
def __str__(self):
- ostr = "XRDML File: %s\n" %self.filename
+ ostr = "XRDML File: %s\n" % self.filename
for s in self.scans:
ostr += s.__str__()
return ostr
-def getOmPixcel(omraw,ttraw):
+def getOmPixcel(omraw, ttraw):
"""
function to reshape the Omega values into a form needed for
further treatment with xrayutilities
"""
- return (omraw[:,numpy.newaxis]*numpy.ones(ttraw.shape)).flatten()
+ return (omraw[:, numpy.newaxis] * numpy.ones(ttraw.shape)).flatten()
+
-def getxrdml_map(filetemplate,scannrs=None,path=".",roi=None):
+def getxrdml_map(filetemplate, scannrs=None, path=".", roi=None):
"""
- parses multiple XRDML file and concatenates the results
- for parsing the xrayutilities.io.XRDMLFile class is used. The function can
- be used for parsing maps measured with the PIXCel and point detector.
+ parses multiple XRDML file and concatenates the results for parsing the
+ xrayutilities.io.XRDMLFile class is used. The function can be used for
+ parsing maps measured with the PIXCel 1D detector (and in limited way also
+ for data acquired with a point detector -> see getxrdml_scan instead).
Parameter
---------
@@ -195,7 +227,7 @@ def getxrdml_map(filetemplate,scannrs=None,path=".",roi=None):
scannrs: int or list of scan numbers
path: common path to the filenames
roi: region of interest for the PIXCel detector,
- for other measurements this i not usefull!
+ for other measurements this is not usefull!
Returns
-------
@@ -203,34 +235,173 @@ def getxrdml_map(filetemplate,scannrs=None,path=".",roi=None):
Example
-------
- >>> om,tt,psd = xrayutilities.io.getxrdml_map("samplename_%d.xrdml",[1,2],path="./data")
+ >>> om,tt,psd = xrayutilities.io.getxrdml_map("samplename_%d.xrdml",
+ [1,2], path="./data")
"""
# read raw data and convert to reciprocal space
om = numpy.zeros(0)
tt = numpy.zeros(0)
psd = numpy.zeros(0)
# create scan names
- if scannrs==None:
+ if scannrs is None:
files = [filetemplate]
else:
files = list()
- if not getattr(scannrs,'__iter__',False):
+ if not getattr(scannrs, '__iter__', False):
scannrs = [scannrs]
for nr in scannrs:
- files.append(filetemplate %nr)
+ files.append(filetemplate % nr)
# parse files
for f in files:
- d = XRDMLFile(os.path.join(path,f))
+ d = XRDMLFile(os.path.join(path, f))
s = d.scan
- if roi==None:
- roi=[0,s['detector'].shape[1]]
- if s['Omega'].size != s['2Theta'].size:
- om = numpy.concatenate((om,getOmPixcel(s['Omega'],s['2Theta'][:,roi[0]:roi[1]])))
+ if len(s['detector'].shape) == 1:
+ raise TypeError("XU.getxrdml_map: This function can only be used "
+ "to parse reciprocal space map files")
+
+ if roi is None:
+ roi = [0, s['detector'].shape[1]]
+ if s['Omega'].size < s['2Theta'].size:
+ om = numpy.concatenate(
+ (om, getOmPixcel(s['Omega'], s['2Theta'][:, roi[0]:roi[1]])))
+ tt = numpy.concatenate(
+ (tt, s['2Theta'][:, roi[0]:roi[1]].flatten()))
+ elif s['Omega'].size > s['2Theta'].size:
+ om = numpy.concatenate((om, s['Omega'].flatten()))
+ tt = numpy.concatenate((
+ tt,
+ numpy.ravel(s['2Theta'][:, numpy.newaxis] *
+ numpy.ones(s['Omega'].shape))))
else:
- om = numpy.concatenate((om,s['Omega'].flatten()))
- tt = numpy.concatenate((tt,s['2Theta'][:,roi[0]:roi[1]].flatten()))
- psd = numpy.concatenate((psd,s['detector'][:,roi[0]:roi[1]].flatten()))
+ om = numpy.concatenate((om, s['Omega'].flatten()))
+ tt = numpy.concatenate(
+ (tt, s['2Theta'][:, roi[0]:roi[1]].flatten()))
+ psd = numpy.concatenate(
+ (psd, s['detector'][:, roi[0]:roi[1]].flatten()))
+
+ return om, tt, psd
+
- return om,tt,psd
+def getxrdml_scan(filetemplate, *motors, **kwargs):
+ """
+ parses multiple XRDML file and concatenates the results for parsing the
+ xrayutilities.io.XRDMLFile class is used. The function can be used for
+ parsing arbitrary scans and will return the the motor values of the scan
+ motor and additionally the positions of the motors given by in the
+ "*motors" argument
+
+ Parameter
+ ---------
+ filetemplate: template string for the file names, can contain
+ a %d which is replaced by the scan number or be a
+ list of filenames given by the scannrs keyword argument
+
+ *motors: motor names to return: e.g.: 'Omega','2Theta',...
+ one can also use abbreviations
+ 'Omega' = 'om' = 'o'
+ '2Theta' = 'tt' = 't'
+ 'Chi' = 'c'
+ 'Phi' = 'p'
+
+ **kwargs:
+ scannrs: int or list of scan numbers
+ path: common path to the filenames
+ Returns
+ -------
+ scanmot,mot1,mot2,...,detectorint: as flattened numpy arrays
+
+ Example
+ -------
+ >>> scanmot,om,tt,inte = xrayutilities.io.getxrdml_scan(
+ "samplename_1.xrdml", 'om', 'tt', path="./data")
+ """
+ flatten = True
+ # parse keyword arguments
+ if 'path' in kwargs:
+ path = kwargs['path']
+ else:
+ path = '.'
+ if 'scannrs' in kwargs:
+ scannrs = kwargs['scannrs']
+ else:
+ scannrs = None
+
+ validmotors = ['Omega', '2Theta', 'Psi', 'Chi', 'Phi', 'Z', 'X', 'Y']
+ validmotorslow = [mot.lower() for mot in validmotors]
+ # create correct motor names from input values
+ motnames = []
+ for mot in motors:
+ if mot.lower() in validmotorslow:
+ motnames.append(validmotors[validmotorslow.index(mot.lower())])
+ elif mot.lower() in ['p']:
+ motnames.append('Phi')
+ elif mot.lower() in ['chi', 'c']:
+ motnames.append('Chi')
+ elif mot.lower() in ['tt', 't']:
+ motnames.append('2Theta')
+ elif mot.lower() in ['om', 'o']:
+ motnames.append('Omega')
+ else:
+ raise ValueError("XU: invalid motor name given")
+
+ motvals = numpy.empty((len(motnames) + 1, 0))
+ detvals = numpy.empty(0)
+ # create scan names
+ if scannrs is None:
+ if isinstance(filetemplate, list):
+ files = filetemplate
+ else:
+ files = [filetemplate]
+ else:
+ files = list()
+ if not numpy.iterable(scannrs):
+ scannrs = [scannrs]
+ for nr in scannrs:
+ files.append(filetemplate % nr)
+
+ # parse files
+ if len(files) == 1:
+ flatten = False
+ for f in files:
+ d = XRDMLFile(os.path.join(path, f))
+ s = d.scan
+ detshape = s['detector'].shape
+ detsize = s['detector'].size
+
+ if len(detshape) == 2:
+ angles = numpy.ravel(s.scanmot)
+ angles.shape = (1, angles.size)
+ for mot in motnames:
+ if s[mot].shape != detshape:
+ angles = numpy.vstack((
+ angles,
+ numpy.ravel(s[mot][:, numpy.newaxis] *
+ numpy.ones(detshape))))
+ else:
+ angles = numpy.vstack((angles, numpy.ravel(s[mot])))
+ motvals = numpy.concatenate((motvals, angles), axis=1)
+ dval = numpy.ravel(s['detector'])
+ detvals = numpy.concatenate((detvals, dval))
+ if not flatten:
+ detvals.shape = detshape
+ motvals.shape = (len(motnames) + 1, detshape[0], detshape[1])
+ else:
+ detvals = numpy.concatenate((detvals, s['detector']))
+ angles = s.scanmot
+ angles.shape = (1, angles.size)
+ for mot in motnames:
+ try:
+ angles = numpy.vstack((angles, s[mot]))
+ except: # motor is not array
+ angles = numpy.vstack(
+ (angles, s[mot] * numpy.ones(detshape)))
+ motvals = numpy.concatenate((motvals, angles), axis=1)
+
+ # make return value
+ ret = []
+ for i in range(motvals.shape[0]):
+ ret.append(motvals[i, ...])
+ ret.append(detvals)
+ return ret
diff --git a/xrayutilities/io/pdcif.py b/xrayutilities/io/pdcif.py
new file mode 100644
index 0000000..8a044e1
--- /dev/null
+++ b/xrayutilities/io/pdcif.py
@@ -0,0 +1,300 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import numpy
+import re
+import copy
+import shlex
+
+from . import xu_open
+
+re_label = re.compile(r'^\s*_')
+re_default = re.compile(r'^\s*_('
+ 'pd_meas_counts_total|'
+ 'pd_meas_intensity_total|'
+ 'pd_proc_intensity_total|'
+ 'pd_proc_intensity_net|'
+ 'pd_calc_intensity_total|'
+ 'pd_calc_intensity_net)')
+re_loop = re.compile(r'^\s*loop_')
+re_nop = re.compile(r'^\s*_(pd_meas_number_of_points|pd_meas_detector_id)')
+re_multiline = re.compile(r';')
+
+
+class pdCIF(object):
+
+ """
+ the class implements a primitive parser for pdCIF-like files. It reads
+ every entry and collects the information in the header attribute. The first
+ loop containing one of the intensity fields is assumed to be the data the
+ user is interested in and is transfered to the data array which is stored
+ as numpy record array the columns can be accessed by name
+
+ intensity fields:
+ _pd_meas_counts_total, _pd_meas_intensity_total,
+ _pd_proc_intensity_total, _pd_proc_intensity_net,
+ _pd_calc_intensity_total, _pd_calc_intensity_net
+
+ alternatively the data column name can be given as argument to the
+ constructor
+ """
+
+ def __init__(self, filename, datacolumn=None):
+ """
+ contructor of the pdCIF class
+
+ Parameters
+ ----------
+ filename: filename of the file to be parsed
+ datacolumn: name of data column to identify the data loop
+ (default =None; means that a list of default names is
+ used)
+ """
+ self.filename = filename
+ self.datacolumn = datacolumn
+ self.header = {}
+ self.data = None
+
+ self.Parse()
+
+ def Parse(self):
+ """
+ parser of the pdCIF file. the method reads the data from the file and
+ fills the data and header attributes with content
+ """
+
+ with xu_open(self.filename) as fh:
+ self._parse_single(fh)
+
+ def _parse_single(self, fh):
+ """
+ internal routine to parse a single loop of the pdCIF file
+
+ Parameters
+ ----------
+ fh: file handle
+ """
+ loopStart = False
+ dataLoop = False
+ loopheader = []
+ numOfEntries = -1
+ multiline = None
+
+ while True:
+ line = fh.readline().decode('ascii')
+ if not line:
+ break
+
+ if re_loop.match(line):
+ loopStart = True
+ continue
+
+ if multiline:
+ multiline += line
+ if re_multiline.match(line): # end of multiline
+ val = multiline
+ self.header[label] = val
+ multiline = None
+ continue
+
+ if re_label.match(line) and not loopStart:
+ # parse header
+ split = line.split(None, 1)
+ label = split[0].strip()
+ try:
+ val = split[1].strip()
+ self.header[label] = val
+ # convert data format of header line
+ if re_nop.match(line):
+ numOfEntries = int(val)
+ try:
+ self.header[label] = float(val)
+ except ValueError:
+ self.header[label] = val
+ except IndexError:
+ # try if multiline
+ line2 = fh.readline().decode('ascii')
+ if re_multiline.match(line2):
+ multiline = line2
+ else:
+ fh.seek(fh.tell() - len(line2))
+ raise ValueError('a value is missing for label %s'
+ % label)
+
+ elif re_label.match(line) and loopStart:
+ # read loop entries
+ if ((self.datacolumn is None and re_default.match(line)) or
+ line.strip() == self.datacolumn):
+ dataLoop = True
+ loopheader.append(line.strip())
+
+ elif loopStart:
+ fh.seek(fh.tell() - len(line))
+ if numOfEntries != -1 and dataLoop:
+ self.data = self._parse_loop_numpy(fh, loopheader,
+ numOfEntries)
+ break
+ elif dataLoop:
+ self._parse_loop(fh, loopheader)
+ length = len(self.header[loopheader[0]])
+ dtypes = [(entry, type(self.header[entry][0]))
+ for entry in loopheader]
+ for i in range(len(dtypes)):
+ if dtypes[i][1] == str:
+ dtypes[i] = (dtypes[i][0], numpy.str_, 64)
+ self.data = numpy.zeros(length, dtype=dtypes)
+ for entry in loopheader:
+ self.data[entry] = self.header.pop(entry)
+ else:
+ self._parse_loop(fh, loopheader)
+ dataLoop = False
+ loopStart = False
+ loopheader = []
+ numOfEntries = -1
+
+ def _parse_loop_numpy(self, filehandle, fields, nentry):
+ """
+ function to parse a loop using numpy routines
+
+ Parameter
+ ---------
+ filehandle: filehandle object to use as data source
+ fields: field names in the loop
+ nentry: number of entries in the loop
+
+ Return
+ ------
+ data: data read from the file as numpy record array
+ """
+ tmp = numpy.fromfile(filehandle, count=nentry * len(fields), sep=' ')
+ data = numpy.rec.fromarrays(tmp.reshape((-1, len(fields))).T,
+ names=fields)
+ return data
+
+ def _parse_loop(self, filehandle, fields):
+ """
+ function to parse a loop using python loops routines. the fields are
+ added to the fileheader dictionary
+
+ Parameter
+ ---------
+ filehandle: filehandle object to use as data source
+ fields: field names in the loop
+
+ Return
+ ------
+ nothing
+ """
+ fh = filehandle
+
+ for f in fields:
+ self.header[f] = []
+ while True:
+ line = fh.readline().decode('ascii')
+ if not line:
+ break
+
+ if re_label.match(line) or line.strip() == '':
+ fh.seek(fh.tell() - len(line))
+ break
+ row = shlex.split(line)
+ for i in range(len(fields)):
+ try:
+ self.header[fields[i]].append(float(row[i]))
+ except ValueError:
+ self.header[fields[i]].append(row[i])
+ except IndexError: # maybe multiline field
+ line2 = fh.readline().decode('ascii')
+ if re_multiline.match(line2):
+ multiline = line2
+ while True:
+ line = fh.readline().decode('ascii')
+ if not line:
+ break
+ if not re_multiline.match(line):
+ multiline += line
+ else:
+ self.header[fields[i]].append(multiline)
+ break
+ else:
+ fh.seek(fh.tell() - len(line2))
+ raise ValueError('a column is missing for label %s '
+ 'in a loop' % fields[i])
+
+
+class pdESG(pdCIF):
+
+ """
+ class for parsing multiple pdCIF loops in one file.
+ This includes especially *.esg files which are supposed to
+ consist of multiple loops of pdCIF data with equal length.
+
+ Upon parsing the class tries to combine the data of these different
+ scans into a single data matrix -> same shape of subscan data is assumed
+ """
+
+ def __init__(self, filename, datacolumn=None):
+ self.filename = filename
+ self.datacolumn = datacolumn
+ self.fileheader = {}
+ self.header = {}
+ self.data = None
+
+ self.Parse()
+
+ def Parse(self):
+ """
+ parser of the pdCIF file. the method reads the data from the file and
+ fills the data and header attributes with content
+ """
+
+ with xu_open(self.filename) as fh:
+ # parse first header and loop
+ self._parse_single(fh)
+ self.fileheader = copy.deepcopy(self.header)
+ self.header = {}
+ fdata = self.data
+ datasize = self.data.size
+ nscan = 1
+ tell = 0
+ while True: # try to parse all scans
+ tell = fh.tell()
+ try:
+ self._parse_single(fh)
+ except:
+ break
+ if tell == fh.tell():
+ break
+ # copy changing data from header
+ for key in self.header:
+ if key in self.fileheader:
+ if not isinstance(self.fileheader[key], list):
+ self.fileheader[key] = [self.fileheader[key], ]
+ self.fileheader[key].append(self.header[key])
+ else:
+ self.fileheader[key] = self.header[key]
+
+ fdata = numpy.append(fdata, self.data)
+ nscan += 1
+
+ # convert data for output to user
+ for key in self.fileheader:
+ if isinstance(self.fileheader[key], list):
+ self.fileheader[key] = numpy.array(self.fileheader[key])
+ self.data = numpy.empty(fdata.shape)
+ self.data[...] = fdata[...]
+ self.data.shape = (nscan, datasize)
diff --git a/xrayutilities/io/radicon.py b/xrayutilities/io/radicon.py
index 56d91b5..822f2b9 100644
--- a/xrayutilities/io/radicon.py
+++ b/xrayutilities/io/radicon.py
@@ -30,7 +30,7 @@ import os.path
from .. import config
rdc_start = re.compile(r"^START")
-rdc_end = re.compile(r"^END")
+rdc_end = re.compile(r"^END")
rdc_mopo = re.compile(r"^[A-Z]+=.*")
rdc_param = re.compile(r"^.*:.+")
@@ -38,10 +38,12 @@ rdc_param = re.compile(r"^.*:.+")
rdc_colname = re.compile(r"^-+")
rdc_data_line = re.compile(r"(\s*[0-9\.]\s*)+")
-rem_blank = re.compile(r"\s+") #remove all multiple blanks in a line
-blank_extract = re.compile(r"\S+") #extract all columns seperated by single blanks
+rem_blank = re.compile(r"\s+") # remove all multiple blanks in a line
+# extract all columns seperated by single blanks
+blank_extract = re.compile(r"\S+")
-def rad2hdf5(h5,rdcfile,h5path="/",rdcpath="."):
+
+def rad2hdf5(h5, rdcfile, h5path="/", rdcpath="."):
"""
Converts a RDC file to an HDF5 file.
@@ -50,27 +52,29 @@ def rad2hdf5(h5,rdcfile,h5path="/",rdcpath="."):
rdcfile ............. name of the RDC file
optional input arguments:
- h5path .............. Path in the HDF5 file where to store the data (default to root)
+ h5path .............. Path in the HDF5 file where to store the data
+ (default to root)
rdcpath ............. path where the RDC file is located (default
is the current working directory)
"""
- rdcfilename = os.path.join(rdcpath,rdcfile)
+ rdcfilename = os.path.join(rdcpath, rdcfile)
try:
- rdcfid = open(rdcfilename,mode="r")
+ rdcfid = open(rdcfilename, mode="r")
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.io.rad2hdf5: successfully opened RDC file %s for reading" %rdcfilename)
+ print("XU.io.rad2hdf5: successfully opened RDC file %s for reading"
+ % rdcfilename)
except:
- raise IOError("error opening RDC file %s !" %rdcfilename)
+ raise IOError("error opening RDC file %s !" % rdcfilename)
line_buffer = " "
while True:
- #read a line from the file
- line_buffer = rdcfid.readline()
+ # read a line from the file
+ line_buffer = rdcfid.readline().decode('ascii')
- if line_buffer=="":
+ if line_buffer == "":
if config.VERBOSITY >= config.DEBUG:
print("XU.io.rad2hdf5: reached end of RDC file")
break
@@ -78,25 +82,30 @@ def rad2hdf5(h5,rdcfile,h5path="/",rdcpath="."):
line_buffer = line_buffer.strip()
if rdc_start.match(line_buffer):
- #reaching the start of a new scan - reinit all variables
- motor_list = []; #list with the names of the motors in the motor pos
- #table
- motor_pos_list = []; #list of the initial motor positions
- param_name_list = []; #parameter names
- param_value_list = []; #parameter values
-
- col_name_list = []; #list with column names
- tab_dict = {}; #dictionary for the table
-
+ # reaching the start of a new scan - reinit all variables
+ motor_list = []
+ # list with the names of the motors in the motor pos
+ # table
+ motor_pos_list = []
+ # list of the initial motor positions
+ param_name_list = []
+ # parameter names
+ param_value_list = []
+ # parameter values
+
+ col_name_list = []
+ # list with column names
+ tab_dict = {}
+ # dictionary for the table
if rdc_param.match(line_buffer):
data_buffer = re.compile(r":\s+").split(line_buffer)
- data_buffer[0] = data_buffer[0].replace("/","_")
+ data_buffer[0] = data_buffer[0].replace("/", "_")
param_name_list.append(data_buffer[0])
param_value_list.append(data_buffer[1])
- if data_buffer[0]=="Scan":
+ if data_buffer[0] == "Scan":
param_name_list.append("scantype")
- line_buffer = rdcfid.readline()
+ line_buffer = rdcfid.readline().decode('ascii')
line_buffer = line_buffer.strip()
param_value_list.append(line_buffer)
@@ -106,47 +115,48 @@ def rad2hdf5(h5,rdcfile,h5path="/",rdcpath="."):
motor_pos_list.append(data_buffer[1])
if rdc_colname.match(line_buffer):
- line_buffer = rdcfid.readline()
+ line_buffer = rdcfid.readline().decode('ascii')
line_buffer = line_buffer.strip()
col_name_list = re.compile(r"\s+").split(line_buffer)
- #perform an extra read cycle
- line_buffer = rdcfid.readline()
-
- #after the column names have been read - build the table and
- #add the header attributes
- tab_name = param_value_list[0]+'_'+param_value_list[1]
- tab_title = "Scan %s of type %s on sample %s" %(param_value_list[0],\
- param_value_list[1],\
- param_value_list[2])
- #build the table dictionary
+ # perform an extra read cycle
+ line_buffer = rdcfid.readline().decode('ascii')
+
+ # after the column names have been read - build the table and
+ # add the header attributes
+ tab_name = param_value_list[0] + '_' + param_value_list[1]
+ tab_title = ("Scan %s of type %s on sample %s"
+ % (param_value_list[0],
+ param_value_list[1],
+ param_value_list[2]))
+ # build the table dictionary
for name in col_name_list:
tab_dict[name] = tables.FloatCol()
- #create the new table object
- table = h5.createTable(h5path,tab_name,tab_dict,tab_title)
+ # create the new table object
+ table = h5.createTable(h5path, tab_name, tab_dict, tab_title)
- #add the attributes (parameters and initial motor positions)
+ # add the attributes (parameters and initial motor positions)
for i in range(len(param_name_list)):
param_name = param_name_list[i]
param_value = param_value_list[i]
- param_name = param_name.replace(" ","_")
- param_name = param_name.replace(".","")
- param_name = param_name.replace("-","_")
- param_name = param_name.replace("(","")
- param_name = param_name.replace(")","")
- table.attrs.__setattr__(param_name,param_value)
+ param_name = param_name.replace(" ", "_")
+ param_name = param_name.replace(".", "")
+ param_name = param_name.replace("-", "_")
+ param_name = param_name.replace("(", "")
+ param_name = param_name.replace(")", "")
+ table.attrs.__setattr__(param_name, param_value)
for i in range(len(motor_list)):
- table.attrs.__setattr__(motor_list[i],motor_pos_list[i])
+ table.attrs.__setattr__(motor_list[i], motor_pos_list[i])
- #set finally the scan status to aborted (will be corrected if the
- #scan has finished properly
+ # set finally the scan status to aborted (will be corrected if the
+ # scan has finished properly
table.attrs.scan_status = "ABORTED"
if rdc_data_line.match(line_buffer):
data_buffer = re.compile("\s+").split(line_buffer)
- #store the data in the table
+ # store the data in the table
for i in range(len(data_buffer)):
table.row[col_name_list[i]] = float(data_buffer[i])
@@ -158,12 +168,12 @@ def rad2hdf5(h5,rdcfile,h5path="/",rdcpath="."):
if config.VERBOSITY >= config.INFO_ALL:
print("XU.io.rad2hdf5: scan finished")
- #flush the last table (for sure)
+ # flush the last table (for sure)
table.flush()
rdcfid.close()
-def hst2hdf5(h5,hstfile,nofchannels,h5path="/",hstpath="."):
+def hst2hdf5(h5, hstfile, nofchannels, h5path="/", hstpath="."):
"""
Converts a HST file to an HDF5 file.
@@ -178,73 +188,77 @@ def hst2hdf5(h5,hstfile,nofchannels,h5path="/",hstpath="."):
is the current working directory)
"""
- hstfilename = os.path.join(hstpath,hstfile)
+ hstfilename = os.path.join(hstpath, hstfile)
try:
- hstfid = open(hstfilename,mode="r")
+ hstfid = open(hstfilename, mode="r")
except:
- raise IOError("XU.io.hst2hdf5: error opening HST file %s !" %hstfilename)
+ raise IOError("XU.io.hst2hdf5: error opening HST file %s !"
+ % hstfilename)
- filters = tables.Filters(complevel=5,complib="zlib",shuffle=True,fletcher32=True)
+ filters = tables.Filters(complevel=5, complib="zlib",
+ shuffle=True, fletcher32=True)
- #jump the first header entry - it is nof of interest
- hstfid.seek(12,0)
+ # jump the first header entry - it is nof of interest
+ hstfid.seek(12, 0)
nofhists = 0
- #some format strings used to read the file
- fmt_hist = 'ii128c128c8HiId'+nofchannels*"i"
+ # some format strings used to read the file
+ fmt_hist = 'ii128c128c8HiId' + nofchannels * "i"
fmt_hist_size = struct.calcsize(fmt_hist)
- #read the top header and determine the number of histograms
- #and the size of the histograms
- data_buffer= struct.unpack("i",hstfid.read(struct.calcsize("i")))
+ # read the top header and determine the number of histograms
+ # and the size of the histograms
+ data_buffer = struct.unpack("i", hstfid.read(struct.calcsize("i")))
nofhists = data_buffer[0]
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.hst2hdf5: number of histograms found: %d" %nofhists)
+ print("XU.io.hst2hdf5: number of histograms found: %d" % nofhists)
- #now the table and the EArray
+ # now the table and the EArray
table_dict = {}
table_dict["index"] = tables.IntCol()
- table_dict["channels"] = tables.IntCol()
+ table_dict["channels"] = tables.IntCol()
table_dict["type"] = tables.IntCol()
table_dict["name"] = tables.StringCol(itemsize=128)
table_dict["ExpTime"] = tables.FloatCol()
- table = h5.createTable(h5path,"MCA_info",table_dict,"MCA info table")
+ table = h5.createTable(h5path, "MCA_info", table_dict, "MCA info table")
atype = tables.IntAtom()
- array = h5.createEArray(h5path,"MCAarray",atype,(0,nofchannels),
- "MCA data of file %s" %(hstfilename),filters=filters)
+ array = h5.createEArray(h5path, "MCAarray", atype, (0, nofchannels),
+ "MCA data of file %s" % (hstfilename),
+ filters=filters)
- #setup the buffer array for storing a single spectrum
- data = numpy.zeros((nofchannels),numpy.int)
+ # setup the buffer array for storing a single spectrum
+ data = numpy.zeros((nofchannels), numpy.int)
- #loop over all histograms
+ # loop over all histograms
for i in range(nofhists):
- #read the header structure
- data_buffer = struct.unpack(fmt_hist,hstfid.read(fmt_hist_size))
+ # read the header structure
+ data_buffer = struct.unpack(fmt_hist, hstfid.read(fmt_hist_size))
table.row["index"] = i
table.row["type"] = data_buffer[1]
- table.row["name"] = (("".join(data_buffer[2:(2+128)])).replace(" ","")).strip()
+ table.row["name"] = (
+ ("".join(data_buffer[2:(2 + 128)])).replace(" ", "")).strip()
table.row["channels"] = data_buffer[0]
table.row["ExpTime"] = data_buffer[268]
table.row.append()
- #copy the data to the storage array
+ # copy the data to the storage array
for j in range(nofchannels):
- data[j] = data_buffer[269+j]
+ data[j] = data_buffer[269 + j]
-
- #append the array to the EArray
+ # append the array to the EArray
array.append([data])
table.flush()
hstfid.close()
-def selecthst(et_limit,mca_info,mca_array):
+
+def selecthst(et_limit, mca_info, mca_array):
"""
Select historgrams form the complete set of recorded MCA data
and stores it into a new numpy array. The selection is done due to a
@@ -259,26 +273,26 @@ def selecthst(et_limit,mca_info,mca_array):
a numpy array with the selected mca spectra of shape (hstnr,channels).
"""
- #read the exposure time
+ # read the exposure time
et = mca_info.cols.ExpTime[:]
- sel = numpy.zeros(et.shape,dtype=numpy.int)
+ sel = numpy.zeros(et.shape, dtype=numpy.int)
for i in range(et.shape[0]):
- if et[i]>et_limit: sel[i] = 1
+ if et[i] > et_limit:
+ sel[i] = 1
if config.VERBOSITY >= config.DEBUG:
- print("XU.io.selecthst: found %i valid arrays" %sel.sum())
+ print("XU.io.selecthst: found %i valid arrays" % sel.sum())
- #load the data
+ # load the data
mca = mca_array.read()
- #create data array
- data = numpy.zeros((sel.sum(),mca.shape[1]),dtype=numpy.float)
+ # create data array
+ data = numpy.zeros((sel.sum(), mca.shape[1]), dtype=numpy.float)
cnt = 0
for i in range(sel.shape[0]):
if sel[i]:
- data[cnt,:] = mca[i,:]
+ data[cnt, :] = mca[i, :]
cnt += 1
return data
-
diff --git a/xrayutilities/io/rotanode_alignment.py b/xrayutilities/io/rotanode_alignment.py
index d0cd241..6daf33a 100644
--- a/xrayutilities/io/rotanode_alignment.py
+++ b/xrayutilities/io/rotanode_alignment.py
@@ -26,18 +26,22 @@ from .. import config
try:
from matplotlib import pylab as plt
-except RuntimeError:
+except ImportError:
if config.VERBOSITY >= config.INFO_ALL:
- print("rotanode_alignment: warning; plotting functionality not available")
+ print("rotanode_alignment: warning; plotting functionality "
+ "not available")
LOG_comment = re.compile(r"^#C")
LOG_peakname = re.compile(r"^#P")
LOG_motorname = re.compile(r"^#M")
LOG_datetime = re.compile(r"^#D")
LOG_tagline = re.compile(r"^#")
-LOG_num_value = re.compile(r"[+-]*\d*\.*\d*e*[+-]*\d+") #denotes a numeric value
+# denotes a numeric value
+LOG_num_value = re.compile(r"[+-]*\d*\.*\d*e*[+-]*\d+")
+
class RA_Alignment(object):
+
"""
class to parse the data file created by the alignment routine
(tpalign) at the rotating anode spec installation
@@ -49,7 +53,7 @@ class RA_Alignment(object):
peaks)
"""
- def __init__(self,filename):
+ def __init__(self, filename):
"""
initialization function to initialize the objects variables and
opens the file
@@ -61,10 +65,11 @@ class RA_Alignment(object):
self.filename = filename
try:
- self.fid = open(self.filename,'r')
+ self.fid = open(self.filename, 'r')
except:
self.fid = None
- raise IOError("error opening alignment log file %s" %self.filename)
+ raise IOError("error opening alignment log file %s"
+ % self.filename)
self.peaks = []
self.alignnames = []
@@ -86,11 +91,13 @@ class RA_Alignment(object):
dataline = False
iteration = 0
- if self.fid == None:
- raise Exception("RA_Alignment: file was not opened by initialization!")
+ if self.fid is None:
+ raise Exception("RA_Alignment: file was not opened by "
+ "initialization!")
for line in self.fid.readlines():
# for loop to read every line in the file
+ line = line.decode('ascii')
# check for new tag in the current line
if LOG_tagline.match(line):
@@ -107,27 +114,30 @@ class RA_Alignment(object):
elif LOG_peakname.match(line):
# line with peak name found
- pname = LOG_peakname.sub("",line)
+ pname = LOG_peakname.sub("", line)
pname = pname.strip()
# check if we found a new peakname
- try: self.peaks.index(pname)
+ try:
+ self.peaks.index(pname)
except ValueError:
self.peaks.append(pname)
- currentpeakname = pname # set current peak name
- iteration +=1 # increment iteration counter
+ currentpeakname = pname # set current peak name
+ iteration += 1 # increment iteration counter
elif LOG_motorname.match(line):
# line with motorname is found
- motname = LOG_motorname.sub("",line)
+ motname = LOG_motorname.sub("", line)
motname = motname.strip()
# check if a peakname is already set
- if currentpeakname == None:
+ if currentpeakname is None:
if config.VERBOSITY >= config.INFO_LOW:
- print("RA_Alignment: Warning: a peakname should be given before a motor data line")
+ print("RA_Alignment: Warning: a peakname should "
+ "be given before a motor data line")
currentpeakname = "somepeak"
currentmotname = currentpeakname + "_" + motname
# check if we found a new peak/motor name combination
- try: self.alignnames.index(currentmotname)
+ try:
+ self.alignnames.index(currentmotname)
except ValueError:
# new peak/motor combination
self.alignnames.append(currentmotname)
@@ -135,7 +145,8 @@ class RA_Alignment(object):
self.motorpos.append([])
self.intensities.append([])
self.iterations.append([])
- dataline = True # next line contains motor position and intensity
+ # next line contains motor position and intensity
+ dataline = True
elif opencommenttag:
# ignore line because it is part of a comment block
continue
@@ -151,8 +162,9 @@ class RA_Alignment(object):
# convert data to numpy array and combine position and intensity
self.data = []
- for i,k in enumerate(self.keys()):
- self.data.append(numpy.array((self.motorpos[i],self.intensities[i],self.iterations[i])))
+ for i, k in enumerate(self.keys()):
+ self.data.append(numpy.array((self.motorpos[i],
+ self.intensities[i], self.iterations[i])))
def __str__(self):
"""
@@ -164,8 +176,10 @@ class RA_Alignment(object):
return ostr
def __del__(self):
- try: fid.close()
- except: pass
+ try:
+ fid.close()
+ except:
+ pass
def keys(self):
"""
@@ -173,10 +187,10 @@ class RA_Alignment(object):
"""
return self.alignnames
- def get(self,key):
+ def get(self, key):
return self.__getitem__(key)
- def __getitem__(self,key):
+ def __getitem__(self, key):
"""
returns the values to the corresponding key
"""
@@ -186,7 +200,7 @@ class RA_Alignment(object):
else:
raise KeyError("RA_Alignment: unknown key given!")
- def plot(self,pname):
+ def plot(self, pname):
"""
function to plot the alignment history for a given peak
@@ -195,33 +209,33 @@ class RA_Alignment(object):
pname: peakname for which the alignment should be plotted
"""
- try: plt.__version__
+ try:
+ plt.__version__
except NameError:
print("RA_Alignment.plot: error: plot functionality not available")
return
- if not pname in self.peaks:
- print ("RA_Alignment.plot: error peakname not found!")
+ if pname not in self.peaks:
+ print("RA_Alignment.plot: error peakname not found!")
return
# get number aligned axis for the current peak
axnames = []
for k in self.keys():
- if k.find(pname)>=0:
+ if k.find(pname) >= 0:
axnames.append(k)
- fig,ax = plt.subplots(nrows=len(axnames),sharex=True)
+ fig, ax = plt.subplots(nrows=len(axnames), sharex=True)
- for an,axis in zip(axnames,ax):
+ for an, axis in zip(axnames, ax):
d = self.get(an)
plt.sca(axis)
- plt.plot(d[2],d[0],'k.-')
- plt.ylabel(re.sub(pname+"_","",an))
+ plt.plot(d[2], d[0], 'k.-')
+ plt.ylabel(re.sub(pname + "_", "", an))
twax = axis.twinx()
- plt.plot(d[2],d[1],'r.-')
+ plt.plot(d[2], d[1], 'r.-')
plt.ylabel("Int (cps)")
plt.grid()
plt.xlabel("Peak iteration number")
plt.suptitle(pname)
-
diff --git a/xrayutilities/io/seifert.py b/xrayutilities/io/seifert.py
index b353aba..8f1f0c5 100644
--- a/xrayutilities/io/seifert.py
+++ b/xrayutilities/io/seifert.py
@@ -33,31 +33,33 @@ import numpy
import os
import itertools
+from .helper import xu_open
from .. import config
-#define some regular expressions
+# define some regular expressions
nscans_re = re.compile(r"^&NumScans=\d+")
-scan_data_re = re.compile(r"^\#Values\d+")
-scan_partab_re = re.compile(r"^\#ScanTableParameter")
+scan_data_re = re.compile(r"^\#Values\d+")
+scan_partab_re = re.compile(r"^\#ScanTableParameter")
novalues_re = re.compile(r"^&NoValues=\d+")
scanaxis_re = re.compile(r"^&ScanAxis=.*")
-#some constant regular expressions
+# some constant regular expressions
re_measparams = re.compile(r"#MeasParameter")
-re_rsmparams = re.compile(r"#RsmParameter")
+re_rsmparams = re.compile(r"#RsmParameter")
re_data = re.compile(r"#Values")
re_keyvalue = re.compile(r"&\S+=\S")
re_invalidkeyword = re.compile(r"^\d+\S")
re_multiblank = re.compile(r"\s+")
re_position = re.compile(r"&Pos=[+-]*\d*\.\d*")
re_start = re.compile(r"&Start=[+-]*\d*\.\d*")
-re_end = re.compile(r"&End=[+-]*\d*\.\d*")
-re_step = re.compile(r"&Step=[+-]*\d*\.\d*")
-re_time = re.compile(r"&Time=\d*.\d*")
+re_end = re.compile(r"&End=[+-]*\d*\.\d*")
+re_step = re.compile(r"&Step=[+-]*\d*\.\d*")
+re_time = re.compile(r"&Time=\d*.\d*")
re_stepscan = re.compile(r"^&Start")
re_dataline = re.compile(r"^[+-]*\d*\.\d*")
re_absorber = re.compile(r"^&Axis=A6")
+
def repair_key(key):
"""
Repair a key string in the sense that the string is changed in a way that
@@ -67,14 +69,16 @@ def repair_key(key):
"""
if re_invalidkeyword.match(key):
- key = "_"+key
+ key = "_" + key
- #now replace all blanks
- key = key.replace(" ","_")
+ # now replace all blanks
+ key = key.replace(" ", "_")
return key
+
class SeifertHeader(object):
+
def __init__(self):
pass
@@ -82,22 +86,22 @@ class SeifertHeader(object):
ostr = ""
for k in self.__dict__.keys():
value = self.__getattribute__(k)
- if isinstance(value,float):
- ostr += k + " = %f\n" %value
+ if isinstance(value, float):
+ ostr += k + " = %f\n" % value
else:
- ostr += k + " = %s\n" %value
+ ostr += k + " = %s\n" % value
return ostr
- def save_h5_attribs(self,obj):
+ def save_h5_attribs(self, obj):
for a in self.__dict__.keys():
value = self.__getattribute__(a)
- obj._v_attrs.__setattr__(a,value)
-
+ obj._v_attrs.__setattr__(a, value)
class SeifertMultiScan(object):
- def __init__(self,filename,m_scan,m2,path=None):
+
+ def __init__(self, filename, m_scan, m2, path=None):
"""
Parse data from a multiscan Seifert file.
@@ -108,21 +112,23 @@ class SeifertMultiScan(object):
path ....................... common path to datafile
"""
if path:
- self.Filename = os.path.join(path,filename)
- else:
+ self.Filename = os.path.join(path, filename)
+ else:
self.Filename = filename
-
+
try:
- self.fid = open(self.Filename,"r")
+ self.fid = xu_open(self.Filename)
except:
self.fid = None
- raise IOError("error opening Seifert datafile %s" %(self.Filename))
-
- self.nscans = 0 #total number of scans
- self.npscan = 0 #number of points per scan
- self.ctime = 0 #counting time
- self.re_m2 = re.compile(r"^&Axis=%s\s+&Task=Drive" %m2)
- self.re_sm = re.compile(r"^&ScanAxis=%s" %m_scan)
+ raise IOError(
+ "error opening Seifert datafile %s" %
+ (self.Filename))
+
+ self.nscans = 0 # total number of scans
+ self.npscan = 0 # number of points per scan
+ self.ctime = 0 # counting time
+ self.re_m2 = re.compile(r"^&Axis=%s\s+&Task=Drive" % m2)
+ self.re_sm = re.compile(r"^&ScanAxis=%s" % m_scan)
self.scan_motor_name = m_scan
self.sec_motor_name = m2
@@ -133,7 +139,7 @@ class SeifertMultiScan(object):
if self.fid:
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.io.SeifertScan: parsing file: %s"%self.Filename)
+ print("XU.io.SeifertScan: parsing file: %s" % self.Filename)
self.parse()
def parse(self):
@@ -141,7 +147,7 @@ class SeifertMultiScan(object):
m2_tmppos = None
self.sm_pos = []
self.m2_pos = []
-
+
# flag to check if all header information was parsed
header_complete = False
@@ -151,7 +157,8 @@ class SeifertMultiScan(object):
break
lb = lb[0].strip()
- # the first thing needed is the number of scans in the file (in file header)
+ # the first thing needed is the number of scans in the file (in
+ # file header)
if nscans_re.match(lb):
t = lb.split("=")[1]
self.nscans = int(t)
@@ -164,31 +171,31 @@ class SeifertMultiScan(object):
if novalues_re.match(lb):
t = lb.split("=")[1]
self.n_sm_pos = int(t)
- header_complete=True
+ header_complete = True
if header_complete:
# append motor positions of second motor
- self.m2_pos.append([[m2_tmppos]*self.n_sm_pos])
+ self.m2_pos.append([[m2_tmppos] * self.n_sm_pos])
# reset header flag
- header_complete=False
- # read data lines (number of lines determined by number of values)
+ header_complete = False
+ # read data lines (number of lines determined by number of
+ # values)
datalines = itertools.islice(self.fid, self.n_sm_pos)
t = numpy.loadtxt(datalines)
- self.data.append(t[:,1])
- self.sm_pos.append(t[:,0])
-
- #after reading all the data
- self.m2_pos = numpy.array(self.m2_pos,dtype=numpy.double)
- self.sm_pos = numpy.array(self.sm_pos,dtype=numpy.double)
- self.data = numpy.array(self.data,dtype=numpy.double)
+ self.data.append(t[:, 1])
+ self.sm_pos.append(t[:, 0])
- self.data.shape = (self.nscans,self.n_sm_pos)
- self.m2_pos.shape = (self.nscans,self.n_sm_pos)
- self.sm_pos.shape = (self.nscans,self.n_sm_pos)
+ # after reading all the data
+ self.m2_pos = numpy.array(self.m2_pos, dtype=numpy.double)
+ self.sm_pos = numpy.array(self.sm_pos, dtype=numpy.double)
+ self.data = numpy.array(self.data, dtype=numpy.double)
+ self.data.shape = (self.nscans, self.n_sm_pos)
+ self.m2_pos.shape = (self.nscans, self.n_sm_pos)
+ self.sm_pos.shape = (self.nscans, self.n_sm_pos)
- def dump2hdf5(self,h5,iname="INT",group="/"):
+ def dump2hdf5(self, h5, iname="INT", group="/"):
"""
Saves the content of a multi-scan file to a HDF5 file. By default the
data is stored in the root group of the file. To save data somewhere
@@ -209,21 +216,21 @@ class SeifertMultiScan(object):
g = group
a = tables.Float32Atom()
- f = tables.Filters(complevel=9,complib="zlib",fletcher32=True)
+ f = tables.Filters(complevel=9, complib="zlib", fletcher32=True)
- c = h5.createCArray(g,iname,a,self.int.shape,filters=f)
+ c = h5.createCArray(g, iname, a, self.int.shape, filters=f)
c[...] = self.int[...]
h5.flush()
- c = h5.createCArray(g,smname,a,self.sm_pos.shape,filters=f)
+ c = h5.createCArray(g, smname, a, self.sm_pos.shape, filters=f)
c[...] = self.sm_pos[...]
h5.flush()
- c = h5.createCArray(g,m2name,a,self.m2_pos.shape,filters=f)
+ c = h5.createCArray(g, m2name, a, self.m2_pos.shape, filters=f)
c[...] = self.m2_pos[...]
h5.flush()
- def dump2mlab(self,fname,*args):
+ def dump2mlab(self, fname, *args):
"""
Store the data in a matlab file.
"""
@@ -231,7 +238,8 @@ class SeifertMultiScan(object):
class SeifertScan(object):
- def __init__(self,filename,path=None):
+
+ def __init__(self, filename, path=None):
"""
Constructor for a SeifertScan object.
@@ -241,15 +249,17 @@ class SeifertScan(object):
"""
if path:
- self.Filename = os.path.join(path,filename)
- else:
+ self.Filename = os.path.join(path, filename)
+ else:
self.Filename = filename
-
+
try:
- self.fid = open(self.Filename,"r")
+ self.fid = xu_open(self.Filename)
except:
self.fid = None
- raise IOError("error opening Seifert datafile %s" %(self.Filename))
+ raise IOError(
+ "error opening Seifert datafile %s" %
+ (self.Filename))
self.hdr = SeifertHeader()
self.data = []
@@ -257,73 +267,74 @@ class SeifertScan(object):
if self.fid:
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.io.SeifertScan: parsing file: %s"%self.Filename)
+ print("XU.io.SeifertScan: parsing file: %s" % self.Filename)
self.parse()
try:
if self.hdr.NumScans != 1:
- self.data.shape = (int(self.data.shape[0]/self.hdr.NoValues),int(self.hdr.NoValues),2)
+ self.data.shape = (int(self.data.shape[0] / self.hdr.NoValues),
+ int(self.hdr.NoValues), 2)
except:
pass
-
def parse(self):
if config.VERBOSITY >= config.INFO_ALL:
print("XU.io.SeifertScan.parse: starting the parser")
self.data = []
while True:
- lb = self.fid.readline()
- if not lb: break
- #remove leading and trailing whitespace and newline characeters
+ lb = self.fid.readline().decode('ascii')
+ if not lb:
+ break
+ # remove leading and trailing whitespace and newline characeters
lb = lb.strip()
- #every line is broken into its content
+ # every line is broken into its content
llist = re_multiblank.split(lb)
tmplist = []
axes = ""
for e in llist:
- #if the entry is a key value pair
+ # if the entry is a key value pair
if re_keyvalue.match(e):
- (key,value) = e.split("=")
- #remove leading & from the key
+ (key, value) = e.split("=")
+ # remove leading & from the key
key = key[1:]
- #have to manage malformed key names that cannot be used as
- #Python identifiers (leading numbers or blanks inside the
- #name)
+ # have to manage malformed key names that cannot be used as
+ # Python identifiers (leading numbers or blanks inside the
+ # name)
key = repair_key(key)
- #try to convert the values to float numbers
- #leave them as strings if this is not possible
+ # try to convert the values to float numbers
+ # leave them as strings if this is not possible
try:
value = float(value)
except:
pass
- if key=="Axis":
+ if key == "Axis":
axes = value
- try:
+ try:
self.axispos[value]
except:
self.axispos[value] = []
- elif key=="Pos":
- self.axispos[axes] += [value,]
-
- self.hdr.__setattr__(key,value)
+ elif key == "Pos":
+ self.axispos[axes] += [value, ]
+
+ self.hdr.__setattr__(key, value)
else:
try:
tmplist.append(float(e))
except:
pass
- if tmplist!=[]:
+ if tmplist != []:
self.data.append(tmplist)
- #in the end we convert the data list to a numeric array
- self.data = numpy.array(self.data,dtype=numpy.float)
+ # in the end we convert the data list to a numeric array
+ self.data = numpy.array(self.data, dtype=numpy.float)
for key in self.axispos:
self.axispos[key] = numpy.array(self.axispos[key])
- def dump2h5(self,h5,*args,**keyargs):
+ def dump2h5(self, h5, *args, **keyargs):
"""
Save the data stored in the Seifert ASCII file to a HDF5 file.
@@ -332,25 +343,25 @@ class SeifertScan(object):
optional arguments:
- names to use to store the motors. The first must be the name
- for the intensity array. The number of names must be equal to the second
+ names to use to store the motors. The first must be the name for the
+ intensity array. The number of names must be equal to the second
element of the shape of the data object.
optional keyword arguments:
group .......... HDF5 group object where to store the data.
"""
- #handle optional arguments:
+ # handle optional arguments:
motor_names = []
- if len(args)!=0:
+ if len(args) != 0:
for name in args:
motor_names.append(name)
else:
- for i in range(self.data.shape[1]-1):
- motor_names.append("motor_%i" %i)
+ for i in range(self.data.shape[1] - 1):
+ motor_names.append("motor_%i" % i)
motor_names.append("Int")
- #evaluate optional keyword arguments:
+ # evaluate optional keyword arguments:
if "group" in keyargs:
g = keyargs["group"]
else:
@@ -359,19 +370,19 @@ class SeifertScan(object):
a = tables.FloatAtom()
s = [self.data.shape[0]]
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.SeifertScan.dump2h5: shape of data %d" %s)
+ print("XU.io.SeifertScan.dump2h5: shape of data %d" % s)
for i in range(self.data.shape[1]):
- title = "SEIFERT data from %s" %self.Filename
- c = h5.createCArray(g,motor_names[i],a,s,title)
- c[...] = self.data[:,i][...]
+ title = "SEIFERT data from %s" % self.Filename
+ c = h5.createCArray(g, motor_names[i], a, s, title)
+ c[...] = self.data[:, i][...]
- #dump the header data
+ # dump the header data
self.hdr.save_h5_attribs(g)
h5.flush()
- def dump2mlab(self,fname,*args):
+ def dump2mlab(self, fname, *args):
"""
Save the data from a Seifert scan to a matlab file.
@@ -380,18 +391,19 @@ class SeifertScan(object):
optional position arguments:
- names to use to store the motors. The first must be the name
- for the intensity array. The number of names must be equal to the second
+ names to use to store the motors. The first must be the name for the
+ intensity array. The number of names must be equal to the second
element of the shape of the data object.
"""
pass
-def getSeifert_map(filetemplate,scannrs=None,path=".",scantype="map",Nchannels=1280):
+def getSeifert_map(filetemplate, scannrs=None, path=".", scantype="map",
+ Nchannels=1280):
"""
- parses multiple Seifert *.nja files and concatenates the results.
- for parsing the xrayutilities.io.SeifertMultiScan class is used. The function can
- be used for parsing maps measured with the Meteor1D and point detector.
+ parses multiple Seifert *.nja files and concatenates the results. for
+ parsing the xrayutilities.io.SeifertMultiScan class is used. The function
+ can be used for parsing maps measured with the Meteor1D and point detector.
Parameter
---------
@@ -400,10 +412,12 @@ def getSeifert_map(filetemplate,scannrs=None,path=".",scantype="map",Nchannels=1
list of filenames
scannrs: int or list of scan numbers
path: common path to the filenames
- scantype: type of datafile:
- "map": reciprocal space map measured with a regular Seifert job
- "tsk": MCA spectra measured using the TaskInterpreter
- Nchannels: number of channels of the MCA (needed for "tsk" measurements)
+ scantype: type of datafile: can be either "map" (reciprocal space map
+ measured with a regular Seifert job (default)) or "tsk"
+ (MCA spectra measured using the TaskInterpreter)
+
+ Nchannels: number of channels of the MCA (needed for "tsk"
+ measurements)
Returns
-------
@@ -411,40 +425,39 @@ def getSeifert_map(filetemplate,scannrs=None,path=".",scantype="map",Nchannels=1
Example
-------
- >>> om,tt,psd = xrayutilities.io.getSeifert_map("samplename_%d.xrdml",[1,2],path="./data")
+ >>> om,tt,psd = xrayutilities.io.getSeifert_map("samplename_%d.xrdml",
+ [1,2], path="./data")
"""
# read raw data and convert to reciprocal space
om = numpy.zeros(0)
tt = numpy.zeros(0)
- if scantype=="map":
+ if scantype == "map":
psd = numpy.zeros(0)
else:
- psd = numpy.zeros((0,Nchannels))
+ psd = numpy.zeros((0, Nchannels))
# create scan names
- if scannrs==None:
+ if scannrs is None:
files = [filetemplate]
else:
files = list()
- if not getattr(scannrs,'__iter__',False):
+ if not getattr(scannrs, '__iter__', False):
scannrs = [scannrs]
for nr in scannrs:
- files.append(filetemplate %nr)
+ files.append(filetemplate % nr)
# parse files
for f in files:
if scantype == "map":
- d = SeifertMultiScan(os.path.join(path,f),'T','O')
-
- om = numpy.concatenate((om,d.m2_pos.flatten()))
- tt = numpy.concatenate((tt,d.sm_pos.flatten()))
- psd = numpy.concatenate((psd,d.data.flatten()))
- else: # scantype == "tsk":
- d = SeifertScan(os.path.join(path,f))
+ d = SeifertMultiScan(os.path.join(path, f), 'T', 'O')
- om = numpy.concatenate((om,d.axispos['O'].flatten()))
- tt = numpy.concatenate((tt,d.axispos['T'].flatten()))
- psd = numpy.concatenate((psd,d.data[:,:,1]))
+ om = numpy.concatenate((om, d.m2_pos.flatten()))
+ tt = numpy.concatenate((tt, d.sm_pos.flatten()))
+ psd = numpy.concatenate((psd, d.data.flatten()))
+ else: # scantype == "tsk":
+ d = SeifertScan(os.path.join(path, f))
+ om = numpy.concatenate((om, d.axispos['O'].flatten()))
+ tt = numpy.concatenate((tt, d.axispos['T'].flatten()))
+ psd = numpy.concatenate((psd, d.data[:, :, 1]))
- return om,tt,psd
-
+ return om, tt, psd
diff --git a/xrayutilities/io/spec.py b/xrayutilities/io/spec.py
index 0581213..f57a2a2 100644
--- a/xrayutilities/io/spec.py
+++ b/xrayutilities/io/spec.py
@@ -14,7 +14,7 @@
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
# Copyright (C) 2009-2010 Eugen Wintersberger <eugen.wintersberger at desy.de>
-# Copyright (C) 2009-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2009-2014 Dominik Kriegner <dominik.kriegner at gmail.com>
"""
a threaded class for observing a SPEC data file
@@ -35,20 +35,23 @@ import tables
import gzip
# relative imports from xrayutilities
+from .helper import xu_open
from .. import config
from ..exception import InputError
try:
from matplotlib import pylab
-except RuntimeError:
+except ImportError:
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.spec: warning; spec class plotting functionality not available")
+ print("XU.io.spec: warning; spec class plotting "
+ "functionality not available")
-#define some uesfull regular expressions
+# define some uesfull regular expressions
SPEC_time_format = re.compile(r"\d\d:\d\d:\d\d")
SPEC_multi_blank = re.compile(r"\s+")
SPEC_multi_blank2 = re.compile(r"\s\s+")
-SPEC_num_value = re.compile(r"[+-]*\d*\.*\d*e*[+-]*\d+") #denotes a numeric value
+# denotes a numeric value
+SPEC_num_value = re.compile(r"[+-]*\d*\.*\d*e*[+-]*\d+")
SPEC_dataline = re.compile(r"^[+-]*\d.*")
SPEC_scan = re.compile(r"^#S")
@@ -66,39 +69,50 @@ SPEC_scanresumed = re.compile(r"#C[a-zA-Z0-9: .]*Scan resumed")
SPEC_commentline = re.compile(r"#C")
SPEC_newheader = re.compile(r"^#E")
SPEC_errorbm20 = re.compile(r"^MI:")
-scan_status_flags = ["OK","NODATA","ABORTED","CORRUPTED"]
+scan_status_flags = ["OK", "NODATA", "ABORTED", "CORRUPTED"]
+
class SPECMCA(object):
+
"""
SPECMCA - represents an MCA object in a SPEC file.
This class is an abstract class not itended for being used directly.
Instead use one of the derived classes SPECMCAFile or SPECMCAInline.
"""
- def __init__(self,nchan,roistart,roistop):
+
+ def __init__(self, nchan, roistart, roistop):
self.n_channels = nchan
- self.roi_start = roistart
- self.roi_stop = roistop
+ self.roi_start = roistart
+ self.roi_stop = roistop
+
class SPECMCAFile(SPECMCA):
+
def __init__(self):
SPECMCA.__init__(self)
def ReadData(self):
pass
+
class SPECMCAInline(SPECMCA):
+
def __init__(self):
SPEMCA.__init__(self)
def ReadData(self):
pass
+
class SPECScan(object):
+
"""
- Represents a single SPEC scan.
+ Represents a single SPEC scan. This class is usually not called by the
+ user directly but used via the SPECFile class.
"""
- def __init__(self,name,scannr,command,date,time,itime,colnames,hoffset,
- doffset,fid,imopnames,imopvalues,scan_status):
+
+ def __init__(self, name, scannr, command, date, time, itime, colnames,
+ hoffset, doffset, fid, imopnames, imopvalues, scan_status):
"""
Constructor for the SPECScan class.
@@ -116,76 +130,97 @@ class SPECScan(object):
imopvalues ....... intial motor positions array
scan_status ...... is one of the values
"""
- self.name = name #name of the scan
- self.nr = scannr #number of the scan
- self.command = command #command used to record the data
- self.date = date #date the command has been sent
- self.time = time #time the command has been sent
- self.colnames = colnames #list with column names
- self.hoffset = hoffset #file offset where the header data starts
- self.doffset = doffset #file offset where the data section starts
- self.fid = fid #descriptor of the file holding the data
- self.ischanged = True #flag to force resave to hdf5 file in Save2HDF5()
+ self.name = name # name of the scan
+ self.nr = scannr # number of the scan
+ self.command = command # command used to record the data
+ self.date = date # date the command has been sent
+ self.time = time # time the command has been sent
+ self.colnames = colnames # list with column names
+ self.hoffset = hoffset # file offset where the header data starts
+ self.doffset = doffset # file offset where the data section starts
+ self.fid = fid # descriptor of the file holding the data
+ # flag to force resave to hdf5 file in Save2HDF5()
+ self.ischanged = True
+ self.header = []
if scan_status in scan_status_flags:
self.scan_status = scan_status
else:
self.scan_status = "CORRUPTED"
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.spec.SPECScan: unknown scan status flag - set to CORRUPTED")
-
- #setup the initial motor positions dictionary - set the motor names
- self.init_motor_pos = {} #dictionary holding the initial motor positions
+ print("XU.io.spec.SPECScan: unknown scan status flag - "
+ "set to CORRUPTED")
+
+ def makeNaturalName(name):
+ ret = name.replace(" ", "_")
+ ret = ret.replace("-", "_")
+ ret = ret.replace(".", "_")
+ return ret
+ # setup the initial motor positions dictionary - set the motor names
+ # dictionary holding the initial motor positions
+ self.init_motor_pos = {}
if len(imopnames) == len(imopvalues):
for i in range(len(imopnames)):
- self.init_motor_pos["INIT_MOPO_"+imopnames[i].replace(" ","_").replace("-","_").replace(".","_")] = float(imopvalues[i])
+ self.init_motor_pos[
+ "INIT_MOPO_" +
+ makeNaturalName(imopnames[i])] = float(imopvalues[i])
else:
- print("XU.io.spec.SPECScan: Warning: incorrect number of initial motor positions")
+ print("XU.io.spec.SPECScan: Warning: incorrect number of "
+ "initial motor positions")
if config.VERBOSITY >= config.INFO_ALL:
print(imopnames)
print(imopvalues)
# ASSUME ORDER DID NOT CHANGE!! (which might be wrong)
# in fact this is sign for a broken spec file
- # number of initial motor positions should not change without new file header!
- for i in range(len(imopnames)):
- self.init_motor_pos["INIT_MOPO_"+imopnames[i].replace(" ","_").replace("-","_").replace(".","_")] = float(imopvalues[i])
+ # number of initial motor positions should not change without new
+ # file header!
+ for i in range(min(len(imopnames), len(imopvalues))):
+ self.init_motor_pos[
+ "INIT_MOPO_" +
+ makeNaturalName(imopnames[i])] = float(imopvalues[i])
# read the rest of the positions into dummy INIT_MOPO__NONAME__%03d
- for i in range(len(imopnames),len(imopvalues)):
- self.init_motor_pos["INIT_MOPO___NONAME__%03d"%(i)] = float(imopvalues[i])
-
- #some additional attributes for the MCA data
- self.has_mca = False #False if scan contains no MCA data, True otherwise
- self.mca_column_format = 0 #number of columns used to save MCA data
- self.mca_channels = 0 #number of channels stored from the MCA
- self.mca_nof_lines = 0 #number of lines used to store MCA data
- self.mca_start_channel = 0 #first channel of the MCA that is stored
- self.mca_stop_channel = 0 #last channel of the MCA that is stored
-
- #a numpy record array holding the data - this is set using by the ReadData method.
+ for i in range(len(imopnames), len(imopvalues)):
+ self.init_motor_pos["INIT_MOPO___NONAME__%03d" % (i)] = \
+ float(imopvalues[i])
+
+ # some additional attributes for the MCA data
+ # False if scan contains no MCA data, True otherwise
+ self.has_mca = False
+ self.mca_column_format = 0 # number of columns used to save MCA data
+ self.mca_channels = 0 # number of channels stored from the MCA
+ self.mca_nof_lines = 0 # number of lines used to store MCA data
+ self.mca_start_channel = 0 # first channel of the MCA that is stored
+ self.mca_stop_channel = 0 # last channel of the MCA that is stored
+
+ # a numpy record array holding the data - this is set using by the
+ # ReadData method.
self.data = None
- #check for duplicate values in column names
+ # check for duplicate values in column names
for i in range(len(self.colnames)):
name = self.colnames[i]
cnt = self.colnames.count(name)
- if cnt>1:
- #have multiple entries
+ if cnt > 1:
+ # have multiple entries
cnt = 1
- for j in range(self.colnames.index(name)+1,len(self.colnames)):
- if self.colnames[j]==name: self.colnames[j] = name+"_%i" %cnt
+ for j in range(self.colnames.index(name) + 1,
+ len(self.colnames)):
+ if self.colnames[j] == name:
+ self.colnames[j] = name + "_%i" % cnt
cnt += 1
- def SetMCAParams(self,mca_column_format,mca_channels,mca_start,mca_stop):
+ def SetMCAParams(self, mca_column_format, mca_channels,
+ mca_start, mca_stop):
"""
Set the parameters used to save the MCA data to the file. This method
calculates the number of lines used to store the MCA data from the
number of columns and the
required input aguments:
- mca_column_format ....................... number of columns used to save the data
- mca_channels ............................ number of MCA channels stored
- mca_start ............................... first channel that is stored
- mca_stop ................................ last channel that is stored
+ mca_column_format ....... number of columns used to save the data
+ mca_channels ............ number of MCA channels stored
+ mca_start ............... first channel that is stored
+ mca_stop ................ last channel that is stored
"""
self.has_mca = True
self.mca_column_format = mca_column_format
@@ -193,24 +228,28 @@ class SPECScan(object):
self.mca_start_channel = mca_start
self.mca_stop_channel = mca_stop
- #calculate the number of lines per data point for the mca
- self.mca_nof_lines = int(mca_channels/mca_column_format)
- if mca_channels%mca_column_format != 0:
- #some additional values have to be read
+ # calculate the number of lines per data point for the mca
+ self.mca_nof_lines = int(mca_channels / mca_column_format)
+ if mca_channels % mca_column_format != 0:
+ # some additional values have to be read
self.mca_nof_lines = self.mca_nof_lines + 1
if config.VERBOSITY >= config.DEBUG:
- print("XU.io.SPECScan.SetMCAParams: number of channels: %d" %self.mca_channels)
- print("XU.io.SPECScan.SetMCAParams: number of columns: %d" %self.mca_column_format)
- print("XU.io.SPECScan.SetMCAParams: number of lines to read for MCA: %d" %self.mca_nof_lines)
+ print("XU.io.SPECScan.SetMCAParams: number of channels: %d"
+ % self.mca_channels)
+ print("XU.io.SPECScan.SetMCAParams: number of columns: %d"
+ % self.mca_column_format)
+ print("XU.io.SPECScan.SetMCAParams: number of lines to read "
+ "for MCA: %d" % self.mca_nof_lines)
def __str__(self):
- #build a proper string to print the scan information
- str_rep = "|%4i|" %(self.nr)
- str_rep = str_rep + "%50s|%10s|%10s|" %(self.command,self.time,self.date)
+ # build a proper string to print the scan information
+ str_rep = "|%4i|" % (self.nr)
+ str_rep = str_rep + "%50s|%10s|%10s|" % (self.command, self.time,
+ self.date)
if self.has_mca:
- str_rep = str_rep + "MCA: %5i" %(self.mca_channels)
+ str_rep = str_rep + "MCA: %5i" % (self.mca_channels)
str_rep = str_rep + "\n"
return str_rep
@@ -231,46 +270,61 @@ class SPECScan(object):
if self.scan_status == "NODATA":
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.io.SPECScan.ReadData: %s has been aborted - no data available!" %self.name)
+ print("XU.io.SPECScan.ReadData: %s has been aborted - "
+ "no data available!" % self.name)
self.data = None
return None
if not self.has_mca:
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.SPECScan.ReadData: scan %d contains no MCA data" %self.nr)
+ print("XU.io.SPECScan.ReadData: scan %d contains no MCA data"
+ % self.nr)
- #save the actual position of the file pointer
+ # save the actual position of the file pointer
oldfid = self.fid.tell()
- self.fid.seek(self.doffset,0)
- #create dictionary to hold the data
+ # read header lines
+ self.fid.seek(self.hoffset, 0)
+ self.header = []
+ while self.fid.tell() < self.doffset:
+ line_buffer = self.fid.readline().decode('ascii')
+ self.header.append(line_buffer.strip())
+
+ self.fid.seek(self.doffset, 0)
+
+ # create dictionary to hold the data
if self.has_mca:
- type_desc = {"names":self.colnames+["MCA"],"formats":len(self.colnames)*[numpy.float32]+\
- [(numpy.uint32,self.mca_channels)]}
+ type_desc = {"names": self.colnames + ["MCA"],
+ "formats": len(self.colnames) * [numpy.float32] +
+ [(numpy.uint32, self.mca_channels)]}
else:
- type_desc = {"names":self.colnames,"formats":len(self.colnames)*[numpy.float32]}
+ type_desc = {"names": self.colnames,
+ "formats": len(self.colnames) * [numpy.float32]}
if config.VERBOSITY >= config.DEBUG:
- print("xu.io.SPECScan.ReadData: type descriptor: %s" %(repr(type_desc)))
+ print("xu.io.SPECScan.ReadData: type descriptor: %s"
+ % (repr(type_desc)))
- record_list = [] #from this list the record array while be built
+ record_list = [] # from this list the record array while be built
mca_counter = 0
scan_aborted_flag = False
while True:
- line_buffer = self.fid.readline()
+ line_buffer = self.fid.readline().decode('ascii')
line_buffer = line_buffer.strip()
- #Bugfix for ESRF/BM20 data
- #the problem is that they store messages from automatic absorbers
- #in the SPEC file - need to handle this
+ # Bugfix for ESRF/BM20 data
+ # the problem is that they store messages from automatic absorbers
+ # in the SPEC file - need to handle this
t = re.compile(r"^#C .* filter factor.*")
- if t.match(line_buffer): continue
- #these lines should do the job
+ if t.match(line_buffer):
+ continue
+ # these lines should do the job
- if line_buffer=="": break #EOF
- #check if scan is broken
+ if line_buffer == "":
+ break # EOF
+ # check if scan is broken
if SPEC_scanbroken.findall(line_buffer) != [] or scan_aborted_flag:
# need to check next line(s) to know if scan is resumed
# read until end of comment block or end of file
@@ -278,13 +332,15 @@ class SPECScan(object):
scan_aborted_flag = True
self.scan_status = "ABORTED"
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.SPECScan.ReadData: %s aborted" %self.name)
+ print("XU.io.SPECScan.ReadData: %s aborted"
+ % self.name)
continue
elif SPEC_scanresumed.match(line_buffer):
self.scan_status = "OK"
scan_aborted_flag = False
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.SPECScan.ReadData: %s resumed" %self.name)
+ print("XU.io.SPECScan.ReadData: %s resumed"
+ % self.name)
continue
elif SPEC_commentline.match(line_buffer):
continue
@@ -294,48 +350,61 @@ class SPECScan(object):
else:
break
- if SPEC_headerline.match(line_buffer) or SPEC_commentline.match(line_buffer): break
+ if SPEC_headerline.match(line_buffer) or \
+ SPEC_commentline.match(line_buffer):
+ break
if mca_counter == 0:
- #the line is a scalar data line
+ # the line is a scalar data line
line_list = SPEC_num_value.findall(line_buffer)
if config.VERBOSITY >= config.DEBUG:
- print("XU.io.SPECScan.ReadData: %s" %line_buffer)
- print("XU.io.SPECScan.ReadData: read scalar values %s" %repr(line_list))
- #convert strings to numbers
+ print("XU.io.SPECScan.ReadData: %s" % line_buffer)
+ print("XU.io.SPECScan.ReadData: read scalar values %s"
+ % repr(line_list))
+ # convert strings to numbers
for i in range(len(line_list)):
line_list[i] = float(line_list[i])
- #increment the MCA counter if MCA data is stored
+ # increment the MCA counter if MCA data is stored
if self.has_mca:
mca_counter = mca_counter + 1
- #create a temporary list for the mca data
+ # create a temporary list for the mca data
mca_tmp_list = []
else:
record_list.append(line_list)
else:
- #reading and MCA spectrum
+ # reading and MCA spectrum
tmp_list = SPEC_num_value.findall(line_buffer)
for x in tmp_list:
mca_tmp_list.append(float(x))
- #increment MCA counter
+ # increment MCA counter
mca_counter = mca_counter + 1
- #if mca_counter exceeds the number of lines used to store MCA
- #data append everything to the record list
+ # if mca_counter exceeds the number of lines used to store MCA
+ # data append everything to the record list
if mca_counter > self.mca_nof_lines:
record_list.append(line_list + [mca_tmp_list])
mca_counter = 0
- #convert the lists in the data dictionary to numpy arrays
+ # convert the lists in the data dictionary to numpy arrays
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.io.SPECScan.ReadData: %s: %d %d %d" %(self.name,len(record_list),len(record_list[0]),len(type_desc["names"])) )
- self.data = numpy.rec.fromrecords(record_list,dtype=type_desc)
+ print("XU.io.SPECScan.ReadData: %s: %d %d %d"
+ % (self.name, len(record_list),
+ len(record_list[0]), len(type_desc["names"])))
+ if len(record_list[0]) == len(type_desc["names"]):
+ try:
+ self.data = numpy.rec.fromrecords(record_list, dtype=type_desc)
+ except ValueError:
+ self.scan_status = 'NODATA'
+ print("XU.io.SPECScan.ReadData: %s exception while parsing "
+ "data" % self.name)
+ else:
+ self.scan_status = 'NODATA'
- #reset the file pointer position
- self.fid.seek(oldfid,0)
+ # reset the file pointer position
+ self.fid.seek(oldfid, 0)
- def plot(self,*args,**keyargs):
+ def plot(self, *args, **keyargs):
"""
Plot scan data to a matplotlib figure. If newfig=True a new
figure instance will be created. If logy=True (default is False)
@@ -343,18 +412,21 @@ class SPECScan(object):
Parameters
----------
- *args: arguments for the plot: first argument is the name of x-value column
- the following pairs of arguments are the y-value names and plot styles
- allowed are 3,5,7,... number of arguments
+ *args: arguments for the plot: first argument is the name of x-value
+ column the following pairs of arguments are the y-value names
+ and plot styles allowed are 3,5,7,... number of arguments
**keyargs:
- newfig: if True a new figure instance will be created otherwise an existing one will be used
+ newfig: if True a new figure instance will be created otherwise an
+ existing one will be used
logy: if True a semilogy plot will be done
"""
- try: pylab.__version__
+ try:
+ pylab.__version__
except NameError:
- print("XU.io.SPECScan.plot: ERROR: plot functionality not available")
+ print("XU.io.SPECScan.plot: ERROR: plot functionality not "
+ "available")
return
if "newfig" in keyargs:
@@ -376,75 +448,82 @@ class SPECScan(object):
alist = args[1:]
leglist = []
- if len(alist)%2 != 0:
+ if len(alist) % 2 != 0:
raise InputError("wrong number of yname/style arguments!")
if newfig:
pylab.figure()
- pylab.subplots_adjust(left=0.08,right=0.95)
+ pylab.subplots_adjust(left=0.08, right=0.95)
- for i in range(0,len(alist),2):
+ for i in range(0, len(alist), 2):
yname = alist[i]
- ystyle = alist[i+1]
+ ystyle = alist[i + 1]
try:
ydata = self.data[yname]
except:
- raise InputError("no column with name %s exists!" %yname)
+ raise InputError("no column with name %s exists!" % yname)
continue
if logy:
- pylab.semilogy(xdata,ydata,ystyle)
+ pylab.semilogy(xdata, ydata, ystyle)
else:
- pylab.plot(xdata,ydata,ystyle)
+ pylab.plot(xdata, ydata, ystyle)
leglist.append(yname)
- pylab.xlabel("%s" %xname)
+ pylab.xlabel("%s" % xname)
pylab.legend(leglist)
- pylab.title("scan %i %s\n%s %s" %(self.nr,self.command,self.date,self.time))
- #need to adjust axis limits properly
+ pylab.title("scan %i %s\n%s %s"
+ % (self.nr, self.command, self.date, self.time))
+ # need to adjust axis limits properly
lim = pylab.axis()
- pylab.axis([xdata.min(),xdata.max(),lim[2],lim[3]])
-
+ pylab.axis([xdata.min(), xdata.max(), lim[2], lim[3]])
- def Save2HDF5(self,h5f,group="/",title="",desc="",optattrs={},comp=True):
+ def Save2HDF5(self, h5f, group="/", title="", desc="",
+ optattrs={}, comp=True):
"""
- Save a SPEC scan to an HDF5 file. The method creates a group with the name of the
- scan and stores the data there as a table object with name "data". By default the
- scan group is created under the root group of the HDF5 file.
- The title of the scan group is ususally the scan command. Metadata of the scan
- are stored as attributes to the scan group. Additional custom attributes to the scan
- group can be passed as a dictionary via the optattrs keyword argument.
+ Save a SPEC scan to an HDF5 file. The method creates a group with the
+ name of the scan and stores the data there as a table object with name
+ "data". By default the scan group is created under the root group of
+ the HDF5 file. The title of the scan group is ususally the scan
+ command. Metadata of the scan are stored as attributes to the scan
+ group. Additional custom attributes to the scan group can be passed as
+ a dictionary via the optattrs keyword argument.
input arguments:
- h5f ............ a HDF5 file object or its filename
+ h5f ........ a HDF5 file object or its filename
optional keyword arguments:
- group .......... name or group object of the HDF5 group where to store the data
- title .......... a string with the title for the data, defaults to the name of scan if empty
- desc ........... a string with the description of the data, defaults to the scan command if empty
- optattrs ....... a dictionary with optional attributes to store for the data
- comp ........... activate compression - true by default
+ group ...... name or group object of the HDF5 group where to store the
+ data
+ title ...... a string with the title for the data, defaults to the
+ name of scan if empty
+ desc ....... a string with the description of the data, defaults to
+ the scan command if empty
+ optattrs ... a dictionary with optional attributes to store for the
+ data
+ comp ....... activate compression - true by default
"""
- closeFile=False
- if isinstance(h5f,tables.file.File):
+ closeFile = False
+ if isinstance(h5f, tables.file.File):
h5 = h5f
if not h5.isopen:
- h5 = tables.openFile(h5f,mode='a')
- closeFile=True
- elif isinstance(h5f,str):
- h5 = tables.openFile(h5f,mode='a')
- closeFile=True
+ h5 = tables.openFile(h5f, mode='a')
+ closeFile = True
+ elif isinstance(h5f, str):
+ h5 = tables.openFile(h5f, mode='a')
+ closeFile = True
else:
raise InputError("h5f argument of wrong type was passed")
- #check if data object has been already written
- if self.data == None:
- raise InputError("XU.io.SPECScan.Save2HDF5: No data has been read so far - call ReadData method of the scan")
+ # check if data object has been already written
+ if self.data is None:
+ raise InputError("XU.io.SPECScan.Save2HDF5: No data has been read "
+ "so far - call ReadData method of the scan")
return None
- #parse keyword arguments:
- if isinstance(group,str):
+ # parse keyword arguments:
+ if isinstance(group, str):
rootgroup = h5.getNode(group)
else:
rootgroup = group
@@ -453,88 +532,91 @@ class SPECScan(object):
group_title = title
else:
group_title = self.name
- group_title = group_title.replace(".","_")
+ group_title = group_title.replace(".", "_")
if desc != "":
group_desc = desc
else:
group_desc = self.command
-
- #create the dictionary describing the table
+ # create the dictionary describing the table
tab_desc_dict = {}
col_name_list = []
for d in self.data.dtype.descr:
cname = d[0]
col_name_list.append(cname)
- if len(d[1:])==1:
+ if len(d[1:]) == 1:
ctype = numpy.dtype((d[1]))
else:
- ctype = numpy.dtype((d[1],d[2]))
+ ctype = numpy.dtype((d[1], d[2]))
tab_desc_dict[cname] = tables.Col.from_dtype(ctype)
-
- #create the table object and fill it
- f = tables.Filters(complevel=7,complib="zlib",fletcher32=True)
+ # create the table object and fill it
+ f = tables.Filters(complevel=7, complib="zlib", fletcher32=True)
copy_count = 0
while True:
try:
- #if everything goes well the group will be created and the
- #loop stoped
- g = h5.createGroup(rootgroup,group_title,group_desc)
+ # if everything goes well the group will be created and the
+ # loop stopped
+ g = h5.createGroup(rootgroup, group_title, group_desc)
break
except:
- #if the group already exists the name must be changed and
- #another will be made to create the group.
+ # if the group already exists the name must be changed and
+ # another will be made to create the group.
if self.ischanged:
- g = h5.removeNode(rootgroup,group_title,recursive=True)
+ g = h5.removeNode(rootgroup, group_title, recursive=True)
else:
- group_title = group_title + "_%i" %(copy_count)
+ group_title = group_title + "_%i" % (copy_count)
copy_count = copy_count + 1
if comp:
- tab = h5.createTable(g,"data",tab_desc_dict,"scan data",filters=f)
+ tab = h5.createTable(g, "data", tab_desc_dict, "scan data",
+ filters=f)
else:
- tab = h5.createTable(g,"data",tab_desc_dict,"scan data")
+ tab = h5.createTable(g, "data", tab_desc_dict, "scan data")
for rec in self.data:
for cname in rec.dtype.names:
tab.row[cname] = rec[cname]
tab.row.append()
- #finally after the table has been written to the table - commit the table to the file
+ # finally after the table has been written to the table - commit the
+ # table to the file
tab.flush()
- #write attribute data for the scan
+ # write attribute data for the scan
g._v_attrs.ScanNumber = numpy.uint(self.nr)
g._v_attrs.Command = self.command
g._v_attrs.Date = self.date
g._v_attrs.Time = self.time
- #write the initial motor positions as attributes
+ # write the initial motor positions as attributes
for k in self.init_motor_pos.keys():
- g._v_attrs.__setattr__(k,numpy.float(self.init_motor_pos[k]))
+ g._v_attrs.__setattr__(k, numpy.float(self.init_motor_pos[k]))
- #if scan contains MCA data write also MCA parameters
+ # if scan contains MCA data write also MCA parameters
g._v_attrs.mca_start_channel = numpy.uint(self.mca_start_channel)
g._v_attrs.mca_stop_channel = numpy.uint(self.mca_stop_channel)
g._v_attrs.mca_nof_channels = numpy.uint(self.mca_channels)
for k in optattrs.keys():
- g._v_attrs.__setattr__(k,opattrs[k])
+ g._v_attrs.__setattr__(k, opattrs[k])
h5.flush()
if closeFile:
h5.close()
+
class SPECFile(object):
+
"""
This class represents a single SPEC file. The class provides
methodes for updateing an already opened file which makes it particular
interesting for interactive use.
"""
- def __init__(self,filename,path=""):
+
+ def __init__(self, filename, path=""):
"""
SPECFile init routine
@@ -544,50 +626,85 @@ class SPECFile(object):
path: path to the specfile (optional)
"""
self.filename = filename
- self.full_filename = os.path.join(path,filename)
-
+ self.full_filename = os.path.join(path, filename)
self.filename = os.path.basename(self.full_filename)
- #list holding scan objects
+ # list holding scan objects
self.scan_list = []
- #open the file for reading
+ # open the file for reading
try:
- if os.path.splitext(self.full_filename)[-1] == '.gz':
- self.fid = gzip.open(self.full_filename,"rb")
- else :
- self.fid = open(self.full_filename,"rb")
+ self.fid = xu_open(self.full_filename)
self.last_offset = self.fid.tell()
except:
self.fid = None
self.last_offset = 0
- raise IOError("error opening SPEC file %s" %(self.full_filename))
+ raise IOError("error opening SPEC file %s" % (self.full_filename))
- #initially parse the file
- self.init_motor_names = [] #this list will hold the names of the
- #motors saved in initial motor positions
+ # initially parse the file
+ self.init_motor_names = [] # this list will hold the names of the
+ # motors saved in initial motor positions
self.Parse()
- def __getitem__(self,index):
+ def __getitem__(self, index):
+ """
+ function to return the n-th scan in the spec-file. be aware that
+ numbering starts at 0! If scans are missing the relation between the
+ given number and the "number" of the returned scan might be not
+ trivial.
+
+ See also
+ --------
+ scanI attributes of the SPECFile object
+ """
return self.scan_list[index]
+ def __getattr__(self, name):
+ """
+ return scanX objects where X stands for the scan number in the SPECFile
+ which for this purpose is assumed to be unique. (otherwise the first
+ instance of scan number X is returned)
+ """
+ if name.startswith("scan"):
+ index = name[4:]
+
+ try:
+ scannr = int(index)
+ except:
+ raise AttributeError("scannumber needs to be convertable to "
+ "integer")
+
+ # try to find the scan in the list of scans
+ s = None
+ for scan in self.scan_list:
+ if scan.nr == scannr:
+ s = scan
+ break
+
+ if s is not None:
+ return s
+ else:
+ raise AttributeError("requested scan-number not found")
+ else:
+ raise AttributeError("FastScan has no attribute '%s'" % name)
+
def __len__(self):
return self.scan_list.__len__()
def __str__(self):
ostr = ""
for i in range(len(self.scan_list)):
- ostr = ostr + "%5i" %(i)
+ ostr = ostr + "%5i" % (i)
ostr = ostr + self.scan_list[i].__str__()
return ostr
- def Save2HDF5(self,h5f,comp=True):
+ def Save2HDF5(self, h5f, comp=True):
"""
- Save the entire file in an HDF5 file. For that purpose a group is set up in the root
- group of the file with the name of the file without extension and leading path.
- If the method is called after an previous update only the scans not written to the file meanwhile are
- saved.
+ Save the entire file in an HDF5 file. For that purpose a group is set
+ up in the root group of the file with the name of the file without
+ extension and leading path. If the method is called after an previous
+ update only the scans not written to the file meanwhile are saved.
required arguments:
h5f .................... a HDF5 file object or its filename
@@ -596,28 +713,32 @@ class SPECFile(object):
comp .................. activate compression - true by default
"""
- closeFile=False
- if isinstance(h5f,tables.file.File):
+ closeFile = False
+ if isinstance(h5f, tables.file.File):
h5 = h5f
if not h5.isopen:
- h5 = tables.openFile(h5f,mode='a')
- closeFile=True
- elif isinstance(h5f,str):
- h5 = tables.openFile(h5f,mode='a')
- closeFile=True
+ h5 = tables.openFile(h5f, mode='a')
+ closeFile = True
+ elif isinstance(h5f, str):
+ h5 = tables.openFile(h5f, mode='a')
+ closeFile = True
else:
raise InputError("h5f argument of wrong type was passed")
try:
- g = h5.createGroup("/",os.path.splitext(self.filename)[0],"Data of SPEC - File %s" %(self.filename))
+ g = h5.createGroup("/", os.path.splitext(
+ os.path.splitext(self.filename)[0])[0],
+ "Data of SPEC - File %s" % (self.filename))
except:
- g = h5.getNode("/"+os.path.splitext(self.filename)[0])
+ g = h5.getNode("/" + os.path.splitext(
+ os.path.splitext(self.filename)[0])[0])
for s in self.scan_list:
- if (((not g.__contains__(s.name)) or s.ischanged) and s.scan_status!="NODATA"):
+ if (((not g.__contains__(s.name)) or s.ischanged)
+ and s.scan_status != "NODATA"):
s.ReadData()
- if s.data != None:
- s.Save2HDF5(h5,group=g,comp=comp)
+ if s.data is not None:
+ s.Save2HDF5(h5, group=g, comp=comp)
s.ClearData()
s.ischanged = False
@@ -632,119 +753,135 @@ class SPECFile(object):
self.fid.close()
try:
- if os.path.splitext(self.full_filename)[-1] == '.gz':
- self.fid = gzip.open(self.full_filename,"rb")
- else :
- self.fid = open(self.full_filename,"rb")
+ self.fid = xu_open(self.full_filename)
except:
self.fid = None
- raise IOError("error opening SPEC file %s" %(self.full_filename))
+ raise IOError("error opening SPEC file %s" % (self.full_filename))
- #before reparsing the SPEC file update the fids in all scan objects
+ # before reparsing the SPEC file update the fids in all scan objects
if config.VERBOSITY >= config.INFO_ALL:
print("XU.io.SPECFile.Update: update FID for actual scans ...")
for scan in self.scan_list:
scan.fid = self.fid
- #reparse the SPEC file
+ # reparse the SPEC file
if config.VERBOSITY >= config.INFO_LOW:
print("XU.io.SPECFile.Update: reparsing file for new scans ...")
# mark last found scan as not saved to force reread
idx = len(self.scan_list)
- if idx>0:
- lastscan = self.scan_list[idx-1]
- lastscan.ischanged=True
+ if idx > 0:
+ lastscan = self.scan_list[idx - 1]
+ lastscan.ischanged = True
self.Parse()
-
def Parse(self):
"""
Parses the file from the starting at last_offset and adding found scans
to the scan list.
"""
- #move to the last read position in the file
- self.fid.seek(self.last_offset,0)
+ # move to the last read position in the file
+ self.fid.seek(self.last_offset, 0)
scan_started = False
scan_has_mca = False
- #list with the motors from whome the initial
- #position is stored.
+ # list with the motors from whome the initial
+ # position is stored.
init_motor_values = []
- #read the file
+ # read the file
self.last_offset = self.fid.tell()
+ if config.VERBOSITY >= config.DEBUG:
+ print('XU.io.SPECFile: start parsing')
+
while True:
- line_buffer = self.fid.readline()
- if line_buffer=="": break
- #remove trailing and leading blanks from the read line
+ line_buffer = self.fid.readline().decode('ascii')
+ if config.VERBOSITY >= config.DEBUG:
+ print('parsing line: %s' % line_buffer)
+
+ if line_buffer == "":
+ break
+ # remove trailing and leading blanks from the read line
line_buffer = line_buffer.strip()
- #fill the list with the initial motor names
+ # fill the list with the initial motor names
if SPEC_newheader.match(line_buffer):
self.init_motor_names = []
elif SPEC_initmoponames.match(line_buffer):
- line_buffer = SPEC_initmoponames.sub("",line_buffer)
+ line_buffer = SPEC_initmoponames.sub("", line_buffer)
line_buffer = line_buffer.strip()
- self.init_motor_names = self.init_motor_names + SPEC_multi_blank2.split(line_buffer)
+ self.init_motor_names = self.init_motor_names + \
+ SPEC_multi_blank2.split(line_buffer)
- #if the line marks the beginning of a new scan
+ # if the line marks the beginning of a new scan
elif SPEC_scan.match(line_buffer) and not scan_started:
if config.VERBOSITY >= config.DEBUG:
print("XU.io.SPECFile.Parse: found scan")
line_list = SPEC_multi_blank.split(line_buffer)
scannr = int(line_list[1])
- scancmd = "".join(" "+x+" " for x in line_list[2:])
+ scancmd = "".join(" " + x + " " for x in line_list[2:])
scan_started = True
scan_has_mca = False
scan_header_offset = self.last_offset
scan_status = "OK"
- if config.VERBOSITY >= config.INFO_LOW:
- print("XU.io.SPECFile.Parse: processing scan nr. %i ..." %scannr)
-
- #if the line contains the date and time information
+ # define some necessary variables which could be missing in the
+ # scan header
+ itime = numpy.nan
+ time = ''
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.io.SPECFile.Parse: processing scan nr. %d ..."
+ % scannr)
+
+ # if the line contains the date and time information
elif SPEC_datetime.match(line_buffer) and scan_started:
if config.VERBOSITY >= config.DEBUG:
print("XU.io.SPECFile.Parse: found date and time")
- #fetch the time from the line data
+ # fetch the time from the line data
time = SPEC_time_format.findall(line_buffer)[0]
- line_buffer = SPEC_time_format.sub("",line_buffer)
- line_buffer = SPEC_datetime.sub("",line_buffer)
- date = SPEC_multi_blank.sub(" ",line_buffer)
+ line_buffer = SPEC_time_format.sub("", line_buffer)
+ line_buffer = SPEC_datetime.sub("", line_buffer)
+ date = SPEC_multi_blank.sub(" ", line_buffer)
- #if the line contains the integration time
+ # if the line contains the integration time
elif SPEC_exptime.match(line_buffer) and scan_started:
- if config.VERBOSITY >= config.DEBUG: print("XU.io.SPECFile.Parse: found exposure time")
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.io.SPECFile.Parse: found exposure time")
itime = float(SPEC_num_value.findall(line_buffer)[0])
- #read the initial motor positions
+ # read the initial motor positions
elif SPEC_initmopopos.match(line_buffer) and scan_started:
if config.VERBOSITY >= config.DEBUG:
- print("XU.io.SPECFile.Parse: found initial motor positions")
- line_buffer = SPEC_initmopopos.sub("",line_buffer)
+ print("XU.io.SPECFile.Parse: found initial motor "
+ "positions")
+ line_buffer = SPEC_initmopopos.sub("", line_buffer)
line_buffer = line_buffer.strip()
line_list = SPEC_multi_blank.split(line_buffer)
- for value in line_list:
- init_motor_values.append(float(value))
+ # sometimes initial motor position are simply empty and this
+ # should not lead to an error
+ try:
+ for value in line_list:
+ init_motor_values.append(float(value))
+ except:
+ pass
- #if the line contains the number of colunmns
+ # if the line contains the number of colunmns
elif SPEC_nofcols.match(line_buffer) and scan_started:
if config.VERBOSITY >= config.DEBUG:
print("XU.io.SPECFile.Parse: found number of columns")
- line_buffer = SPEC_nofcols.sub("",line_buffer)
+ line_buffer = SPEC_nofcols.sub("", line_buffer)
line_buffer = line_buffer.strip()
nofcols = int(line_buffer)
- #if the line contains the column names
+ # if the line contains the column names
elif SPEC_colnames.match(line_buffer) and scan_started:
if config.VERBOSITY >= config.DEBUG:
print("XU.io.SPECFile.Parse: found column names")
- line_buffer = SPEC_colnames.sub("",line_buffer)
+ line_buffer = SPEC_colnames.sub("", line_buffer)
line_buffer = line_buffer.strip()
col_names = SPEC_multi_blank.split(line_buffer)
- #this is a fix in the case that blanks are allowed in
- #motor and detector names (only a single balanks is supported
- #meanwhile)
- if len(col_names)>nofcols:
+ # this is a fix in the case that blanks are allowed in
+ # motor and detector names (only a single balanks is supported
+ # meanwhile)
+ if len(col_names) > nofcols:
col_names = SPEC_multi_blank2.split(line_buffer)
elif SPEC_MCAFormat.match(line_buffer) and scan_started:
@@ -757,137 +894,145 @@ class SPECFile(object):
mca_start = int(line_list[1])
mca_stop = int(line_list[2])
- elif SPEC_scanbroken.findall(line_buffer)!=[] and scan_started:
- #this is the case when a scan is broken and no data has been
- #written, but nevertheless a comment is in the file that tells
- #us that the scan was aborted
+ elif SPEC_scanbroken.findall(line_buffer) != [] and scan_started:
+ # this is the case when a scan is broken and no data has been
+ # written, but nevertheless a comment is in the file that tells
+ # us that the scan was aborted
try:
- s = SPECScan("scan_%i" %(scannr),scannr,scancmd,
- date,time,itime,col_names,
- scan_header_offset,scan_data_offset,self.fid,
- self.init_motor_names,init_motor_values,"NODATA")
+ s = SPECScan("scan_%i" % (scannr), scannr, scancmd, date,
+ time, itime, col_names, scan_header_offset,
+ scan_data_offset, self.fid,
+ self.init_motor_names, init_motor_values,
+ "NODATA")
except:
scan_data_offset = self.last_offset
- s = SPECScan("scan_%i" %(scannr),scannr,scancmd,
- date,time,itime,col_names,
- scan_header_offset,scan_data_offset,self.fid,
- self.init_motor_names,init_motor_values,"NODATA")
+ s = SPECScan("scan_%i" % (scannr), scannr, scancmd, date,
+ time, itime, col_names, scan_header_offset,
+ scan_data_offset, self.fid,
+ self.init_motor_names, init_motor_values,
+ "NODATA")
self.scan_list.append(s)
- #reset control flags
+ # reset control flags
scan_started = False
scan_has_mca = False
- #reset initial motor positions flag
+ # reset initial motor positions flag
init_motor_values = []
-
elif SPEC_dataline.match(line_buffer) and scan_started:
- #this is now the real end of the header block.
- #at this point we know that there is enough information about the scan
+ # this is now the real end of the header block.
+ # at this point we know that there is enough information about
+ # the scan
- #save the data offset
+ # save the data offset
scan_data_offset = self.last_offset
- #create an SPECFile scan object and add it to the scan list
- #the name of the group consists of the prefix scan and the
- #number of the scan in the file - this shoule make it easier
- #to find scans in the HDF5 file.
- s = SPECScan("scan_%i" %(scannr),scannr,scancmd,
- date,time,itime,col_names,
- scan_header_offset,scan_data_offset,self.fid,
- self.init_motor_names,init_motor_values,scan_status)
+ # create an SPECFile scan object and add it to the scan list
+ # the name of the group consists of the prefix scan and the
+ # number of the scan in the file - this shoule make it easier
+ # to find scans in the HDF5 file.
+ s = SPECScan("scan_%i" % (scannr), scannr, scancmd, date,
+ time, itime, col_names, scan_header_offset,
+ scan_data_offset, self.fid,
+ self.init_motor_names, init_motor_values,
+ scan_status)
if scan_has_mca:
- s.SetMCAParams(mca_col_number,mca_channels,mca_start,
+ s.SetMCAParams(mca_col_number, mca_channels, mca_start,
mca_stop)
self.scan_list.append(s)
- #reset control flags
+ # reset control flags
scan_started = False
scan_has_mca = False
- #reset initial motor positions flag
+ # reset initial motor positions flag
init_motor_values = []
elif SPEC_scan.match(line_buffer) and scan_started:
- #this should only be the case when there are two consecutive file
- #headers in the data file without any data or abort notice of the
- #first scan
- # first store current scan as aborted than start new scan parsing
+ # this should only be the case when there are two consecutive
+ # file headers in the data file without any data or abort
+ # notice of the first scan;
+ # first store current scan as aborted then start new scan
+ # parsing
try:
- s = SPECScan("scan_%i" %(scannr),scannr,scancmd,
- date,time,itime,col_names,
- scan_header_offset,scan_data_offset,self.fid,
- self.init_motor_names,init_motor_values,"ABORTED")
+ s = SPECScan("scan_%i" % (scannr), scannr, scancmd, date,
+ time, itime, col_names, scan_header_offset,
+ scan_data_offset, self.fid,
+ self.init_motor_names, init_motor_values,
+ "ABORTED")
except:
scan_data_offset = self.last_offset
- s = SPECScan("scan_%i" %(scannr),scannr,scancmd,
- date,time,itime,col_names,
- scan_header_offset,scan_data_offset,self.fid,
- self.init_motor_names,init_motor_values,"ABORTED")
+ s = SPECScan("scan_%i" % (scannr), scannr, scancmd, date,
+ time, itime, col_names, scan_header_offset,
+ scan_data_offset, self.fid,
+ self.init_motor_names, init_motor_values,
+ "ABORTED")
self.scan_list.append(s)
- #reset control flags
+ # reset control flags
scan_started = False
scan_has_mca = False
- #reset initial motor positions flag
+ # reset initial motor positions flag
init_motor_values = []
# start parsing of new scan
if config.VERBOSITY >= config.DEBUG:
- print("XU.io.SPECFile.Parse: found scan (after aborted scan)")
+ print("XU.io.SPECFile.Parse: found scan "
+ "(after aborted scan)")
line_list = SPEC_multi_blank.split(line_buffer)
scannr = int(line_list[1])
- scancmd = "".join(" "+x+" " for x in line_list[2:])
+ scancmd = "".join(" " + x + " " for x in line_list[2:])
scan_started = True
scan_has_mca = False
scan_header_offset = self.last_offset
scan_status = "OK"
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.io.SPECFile.Parse: processing scan nr. %i ..." %scannr)
+ print("XU.io.SPECFile.Parse: processing scan nr. %i ..."
+ % scannr)
- #store the position of the file pointer
+ # store the position of the file pointer
self.last_offset = self.fid.tell()
- #if reading of the file is finished store the data offset of the last scan as the last
- #offset for the next parsing run of the file
+ # if reading of the file is finished store the data offset of the last
+ # scan as the last offset for the next parsing run of the file
self.last_offset = self.scan_list[-1].doffset
class SPECCmdLine(object):
- def __init__(self,n,prompt,cmdl,out):
+
+ def __init__(self, n, prompt, cmdl, out):
self.linenumber = n
self.prompt = prompt
self.command = cmdl
self.out = out
def __str__(self):
- ostr = "%i: %s %s" %(self.linenumber,self.prompt,self.command)
+ ostr = "%i: %s %s" % (self.linenumber, self.prompt, self.command)
return ostr
- def Save2HDF5(h5,**keyargs):
+ def Save2HDF5(h5, **keyargs):
pass
+
class SPECLog(object):
- def __init__(self,filename,prompt,path=""):
+
+ def __init__(self, filename, prompt, path=""):
"""
init routine for a class to read a SPEC log file
"""
self.filename = filename
- self.full_filename = os.path.join(path,self.filename)
+ self.full_filename = os.path.join(path, self.filename)
try:
- if os.path.splitext(self.full_filename)[-1] == '.gz':
- self.fid = gzip.open(self.full_filename,"r")
- else :
- self.fid = open(self.full_filename,"r")
+ self.fid = xu_open(self.full_filename, 'r')
except:
- raise IOError("cannot open log file %s" %(self.full_filename))
+ raise IOError("cannot open log file %s" % (self.full_filename))
self.prompt = prompt
- self.prompt_re = re.compile(r"^"+self.prompt)
+ self.prompt_re = re.compile(r"^" + self.prompt)
self.cmdl_list = []
self.last_offset = self.fid.tell()
@@ -899,18 +1044,16 @@ class SPECLog(object):
def Parse(self):
while True:
- line_buffer = self.fid.readline()
+ line_buffer = self.fid.readline().decode('ascii')
if line_buffer == "":
break
line_buffer = line_buffer.strip()
if self.prompt_re.match(line_buffer):
- line_buffer = self.prompt_re.sub("",line_buffer)
+ line_buffer = self.prompt_re.sub("", line_buffer)
line_buffer = line_buffer.strip()
-
-
def __str__(self):
ostr = ""
@@ -920,7 +1063,7 @@ class SPECLog(object):
return ostr
-def geth5_scan(h5f,scans,*args,**kwargs):
+def geth5_scan(h5f, scans, *args, **kwargs):
"""
function to obtain the angular cooridinates as well as intensity values
saved in an HDF5 file, which was created from a spec file by the Save2HDF5
@@ -932,7 +1075,8 @@ def geth5_scan(h5f,scans,*args,**kwargs):
Parameters
----------
h5f: file object of a HDF5 file opened using pytables or its filename
- scans: number of the scans of the reciprocal space map (int,tuple or list)
+ scans: number of the scans of the reciprocal space map (int,tuple or
+ list)
*args: names of the motors (optional) (strings)
to read reciprocal space maps measured in coplanar diffraction give:
@@ -957,72 +1101,74 @@ def geth5_scan(h5f,scans,*args,**kwargs):
Example
-------
- >>> [om,tt],MAP = xu.io.geth5_scan(h5file,36,'omega','gamma')
+ >>> [om, tt], MAP = xu.io.geth5_scan(h5file, 36, 'omega', 'gamma')
"""
- closeFile=False
- if isinstance(h5f,tables.file.File):
+ closeFile = False
+ if isinstance(h5f, tables.file.File):
h5 = h5f
if not h5.isopen:
- h5 = tables.openFile(h5f,mode='r')
- closeFile=True
- elif isinstance(h5f,str):
- h5 = tables.openFile(h5f,mode='r')
- closeFile=True
+ h5 = tables.openFile(h5f, mode='r')
+ closeFile = True
+ elif isinstance(h5f, str):
+ h5 = tables.openFile(h5f, mode='r')
+ closeFile = True
else:
raise InputError("h5f argument of wrong type was passed")
if "samplename" in kwargs:
- h5g = h5.getNode(h5.root,kwargs["samplename"])
+ h5g = h5.getNode(h5.root, kwargs["samplename"])
else:
h5g = h5.listNodes(h5.root)[0]
- if isinstance(scans,(list,tuple)):
+ if numpy.iterable(scans):
scanlist = scans
else:
scanlist = list([scans])
angles = dict.fromkeys(args)
for key in angles.keys():
- if not isinstance(key,str):
+ if not isinstance(key, str):
raise InputError("*arg values need to be strings with motornames")
angles[key] = numpy.zeros(0)
- buf=numpy.zeros(0)
+ buf = numpy.zeros(0)
MAP = numpy.zeros(0)
for nr in scanlist:
- h5scan = h5.getNode(h5g,"scan_%d" %nr)
- command = h5.getNodeAttr(h5scan,'Command')
+ h5scan = h5.getNode(h5g, "scan_%d" % nr)
+ command = h5.getNodeAttr(h5scan, 'Command')
sdata = h5scan.data.read()
- if MAP.dtype == numpy.float64: MAP.dtype = sdata.dtype
+ if MAP.dtype == numpy.float64:
+ MAP.dtype = sdata.dtype
# append scan data to MAP, where all data are stored
- MAP = numpy.append(MAP,sdata)
- #check type of scan
+ MAP = numpy.append(MAP, sdata)
+ # check type of scan
notscanmotors = []
for i in range(len(args)):
motname = args[i]
try:
buf = sdata[motname]
scanshape = buf.shape
- angles[motname] =numpy.concatenate((angles[motname],buf))
+ angles[motname] = numpy.concatenate((angles[motname], buf))
except:
notscanmotors.append(i)
if len(notscanmotors) == len(args):
scanshape = len(sdata)
for i in notscanmotors:
motname = args[i]
- buf = numpy.ones(scanshape) * h5.getNodeAttr(h5scan,"INIT_MOPO_%s" %motname)
- angles[motname] =numpy.concatenate((angles[motname],buf))
+ buf = numpy.ones(
+ scanshape) * h5.getNodeAttr(h5scan, "INIT_MOPO_%s" % motname)
+ angles[motname] = numpy.concatenate((angles[motname], buf))
retval = []
for motname in args:
- #create return values in correct order
+ # create return values in correct order
retval.append(angles[motname])
if closeFile:
h5.close()
- if len(args)==0:
+ if len(args) == 0:
return MAP
- else: return retval,MAP
-
+ else:
+ return retval, MAP
diff --git a/xrayutilities/io/spectra.py b/xrayutilities/io/spectra.py
index 15354c6..795bd7a 100644
--- a/xrayutilities/io/spectra.py
+++ b/xrayutilities/io/spectra.py
@@ -27,13 +27,15 @@ import tables
import os.path
from numpy import rec
import glob
+
+from .. import config
+
try:
import matplotlib
-except RuntimeError:
+except ImportError:
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.io.specitra: warning; spectra class hdf5 import functionality not available")
-
-from .. import config
+ print("XU.io.spectra: warning; spectra class plotting "
+ "functionality not available")
re_wspaces = re.compile(r"\s+")
re_colname = re.compile(r"^Col")
@@ -41,7 +43,7 @@ re_colname = re.compile(r"^Col")
re_comment_section = re.compile(r"^%c")
re_parameter_section = re.compile(r"^%p")
re_data_section = re.compile(r"^%d")
-re_end_section = re.compile(r"^!")
+re_end_section = re.compile(r"^!")
re_unit = re.compile(r"\[.+\]")
re_obracket = re.compile(r"\[")
re_cbracket = re.compile(r"\]")
@@ -54,26 +56,32 @@ re_num = re.compile(r"[0-9]")
re_mca_int_tmp = re.compile(r"%.*i")
-dtype_map = {"FLOAT":"f4"}
+dtype_map = {"FLOAT": "f4"}
_absorber_factors = None
+
class SPECTRAFileComments(dict):
+
"""
Class that describes the comments in the header of a SPECTRA file.
The different comments are accessible via the comment keys.
"""
+
def __init__(self):
pass
- def __getattr__(self,name):
- if name in self: return self[key]
+ def __getattr__(self, name):
+ if name in self:
+ return self[key]
+
class SPECTRAFileParameters(dict):
+
def __init__(self):
pass
- def __getattr__(self,name):
+ def __getattr__(self, name):
if name in self:
return self[name]
@@ -84,111 +92,118 @@ class SPECTRAFileParameters(dict):
lmax_item = 0
strlist = []
- #find the length of the longest key
+ # find the length of the longest key
for k in self.keys():
- if len(k)>lmax_key: lmax_key = len(k)
+ if len(k) > lmax_key:
+ lmax_key = len(k)
i = self[k]
- if not isinstance(i,str):
- #if the item is not a string it must be converted
- i = "%f" %i
+ if not isinstance(i, str):
+ # if the item is not a string it must be converted
+ i = "%f" % i
- if len(i)>lmax_item: lmax_item = len(i)
+ if len(i) > lmax_item:
+ lmax_item = len(i)
- #define the format string for a single key-value pair
- kvfmt = "|%%-%is = %%-%is" %(lmax_key,lmax_item)
+ # define the format string for a single key-value pair
+ kvfmt = "|%%-%is = %%-%is" % (lmax_key, lmax_item)
nc = 3
- nres = len(self.keys())%nc
- nrow = (len(self.keys())-nres)/nc
+ nres = len(self.keys()) % nc
+ nrow = (len(self.keys()) - nres) / nc
cnt = 0
- ostr += (3*(lmax_key+lmax_item+4)+1)*"-"+"\n"
- ostr += "|Parameters:" +(3*(lmax_key+lmax_item))*" "+"|\n"
- ostr += (3*(lmax_key+lmax_item+4)+1)*"-"+"\n"
+ ostr += (3 * (lmax_key + lmax_item + 4) + 1) * "-" + "\n"
+ ostr += "|Parameters:" + (3 * (lmax_key + lmax_item)) * " " + "|\n"
+ ostr += (3 * (lmax_key + lmax_item + 4) + 1) * "-" + "\n"
for key in self.keys():
value = self[key]
- if not isinstance(value,str): value = "%f" %value
+ if not isinstance(value, str):
+ value = "%f" % value
- ostr += kvfmt %(key,value)
+ ostr += kvfmt % (key, value)
cnt += 1
- if cnt==3:
+ if cnt == 3:
ostr += "|\n"
cnt = 0
- if cnt!=0: ostr += "|\n"
- ostr += (3*(lmax_key+lmax_item+4)+1)*"-"+"\n"
+ if cnt != 0:
+ ostr += "|\n"
+ ostr += (3 * (lmax_key + lmax_item + 4) + 1) * "-" + "\n"
return ostr
class SPECTRAFileDataColumn(object):
- def __init__(self,index,name,unit,type):
+
+ def __init__(self, index, name, unit, type):
self.index = int(index)
- self.name = name
- self.unit = unit
- self.type = type
+ self.name = name
+ self.unit = unit
+ self.type = type
def __str__(self):
- ostr = "%i %s %s %s" %(self.index,self.name,self.unit,self.type)
+ ostr = "%i %s %s %s" % (self.index, self.name, self.unit, self.type)
return ostr
class SPECTRAFileData(object):
+
def __init__(self):
self.collist = []
self.data = None
- def append(self,col):
+ def append(self, col):
self.collist.append(col)
- def __getitem__(self,key):
+ def __getitem__(self, key):
try:
return self.data[key]
except:
- print("XU.io.specta.SPECTRAFileData: data contains no column named: %s!" %key)
-
+ print("XU.io.specta.SPECTRAFileData: data contains no column "
+ "named: %s!" % key)
def __str__(self):
ostr = ""
- #determine the maximum lenght of every column string
+ # determine the maximum lenght of every column string
lmax = 0
for c in self.collist:
- if len(c.__str__())>lmax: lmax = len(c.__str__())
+ if len(c.__str__()) > lmax:
+ lmax = len(c.__str__())
lmax += 3
- #want to print in three columns
- nc = 3
- nres = len(self.collist)%nc
- nrows = (len(self.collist)-nres)/nc
+ # want to print in three columns
+ nc = 3
+ nres = len(self.collist) % nc
+ nrows = (len(self.collist) - nres) / nc
- fmtstr = "| %%-%is| %%-%is| %%-%is|\n" %(lmax,lmax,lmax)
+ fmtstr = "| %%-%is| %%-%is| %%-%is|\n" % (lmax, lmax, lmax)
- ostr += (3*lmax+7)*"-"+"\n"
- ostr += "|Column names:"+(3*lmax-8)*" "+"|\n"
- ostr += (3*lmax+7)*"-"+"\n"
+ ostr += (3 * lmax + 7) * "-" + "\n"
+ ostr += "|Column names:" + (3 * lmax - 8) * " " + "|\n"
+ ostr += (3 * lmax + 7) * "-" + "\n"
# full output rows
for i in range(nrows):
- c1 = self.collist[i*nc+0]
- c2 = self.collist[i*nc+1]
- c3 = self.collist[i*nc+2]
- ostr += fmtstr %(c1.__str__(),c2.__str__(),c3.__str__())
+ c1 = self.collist[i * nc + 0]
+ c2 = self.collist[i * nc + 1]
+ c3 = self.collist[i * nc + 2]
+ ostr += fmtstr % (c1.__str__(), c2.__str__(), c3.__str__())
# residual output row
- c = ['','','']
+ c = ['', '', '']
for j in range(nres):
- c[j] = self.collist[-nres+j]
+ c[j] = self.collist[-nres + j]
- ostr += fmtstr %(c[0].__str__(),c[1].__str__(),c[2].__str__())
+ ostr += fmtstr % (c[0].__str__(), c[1].__str__(), c[2].__str__())
- ostr += (3*lmax+7)*"-"+"\n"
+ ostr += (3 * lmax + 7) * "-" + "\n"
return ostr
-
class SPECTRAFile(object):
+
"""
Represents a SPECTRA data file. The file is read during the
Constructor call. This class should work for data stored at
@@ -196,45 +211,47 @@ class SPECTRAFile(object):
Required constructor arguments:
------------------------------
- filename ................ a string with the name of the SPECTRA file
+ filename ............. a string with the name of the SPECTRA file
Optional keyword arguments:
--------------------------
- mcatmp .................. template for the MCA files
- mcastart,mcastop ........ start and stop index for the MCA files, if
- not given, the class tries to determine the
- start and stop index automatically.
+ mcatmp ............... template for the MCA files
+ mcastart,mcastop ..... start and stop index for the MCA files, if not
+ given, the class tries to determine the start and
+ stop index automatically.
"""
- def __init__(self,filename,mcatmp=None,mcastart=None,mcastop=None):
+
+ def __init__(self, filename, mcatmp=None, mcastart=None, mcastop=None):
self.filename = filename
self.comments = SPECTRAFileComments()
- self.params = SPECTRAFileParameters()
- self.data = SPECTRAFileData()
+ self.params = SPECTRAFileParameters()
+ self.data = SPECTRAFileData()
self.mca = None
self.mca_channels = None
- self.Read() # reads the .fio data file
+ self.Read() # reads the .fio data file
- if mcatmp!=None:
+ if mcatmp is not None:
self.mca_file_template = mcatmp
- if mcastart!=None and mcastop!=None:
+ if mcastart is not None and mcastop is not None:
self.mca_start_index = mcastart
self.mca_stop_index = mcastop
else:
- #try to determine the number of MCA spectra automatically
- #spat = re_mca_int_tmp.sub("*",self.mca_file_template)
- spat = self.mca_file_template.replace("%i","*")
+ # try to determine the number of MCA spectra automatically
+ # spat = re_mca_int_tmp.sub("*",self.mca_file_template)
+ spat = self.mca_file_template.replace("%i", "*")
l = glob.glob(spat)
self.mca_start_index = 1
self.mca_stop_index = 0
- if len(l)!=0:
- self.mca_stop_index = self.data.data.size # len(l)
+ if len(l) != 0:
+ self.mca_stop_index = self.data.data.size # len(l)
- if self.mca_stop_index!=0:
+ if self.mca_stop_index != 0:
self.ReadMCA()
- def Save2HDF5(self,h5file,name,group="/",description="SPECTRA scan",mcaname="MCA"):
+ def Save2HDF5(self, h5file, name, group="/", description="SPECTRA scan",
+ mcaname="MCA"):
"""
Saves the scan to an HDF5 file. The scan is saved to a
seperate group of name "name". h5file is either a string
@@ -254,62 +271,67 @@ class SPECTRAFile(object):
The method returns None in the case of everything went fine, True
otherwise.
"""
- if isinstance(h5file,str):
+ if isinstance(h5file, str):
try:
- h5 = tables.openFile(h5file,mode="a")
+ h5 = tables.openFile(h5file, mode="a")
except:
- print("XU.io.spectra.Save2HDF5: cannot open file %s for writing!" %h5file)
+ print("XU.io.spectra.Save2HDF5: cannot open file %s for "
+ "writing!" % h5file)
return True
else:
h5 = h5file
- #create the group where to store the data
+ # create the group where to store the data
try:
- g = h5.createGroup(group,name,title=description,createparents=True)
+ g = h5.createGroup(group, name, title=description,
+ createparents=True)
except:
- print("XU.io.spectra.Save2HDF5: cannot create group %s for writing data!" %name)
- if isinstance(h5file,str):
+ print("XU.io.spectra.Save2HDF5: cannot create group %s for "
+ "writing data!" % name)
+ if isinstance(h5file, str):
h5.close()
return True
-
- #start with saving scan comments
+ # start with saving scan comments
for k in self.comments.keys():
try:
- h5.setNodeAttr(g,k,self.comments[k])
+ h5.setNodeAttr(g, k, self.comments[k])
except:
- print("XU.io.spectra.Save2HDF5: cannot save file comment %s = %s to group %s!" %(k,self.comments[k],name))
+ print("XU.io.spectra.Save2HDF5: cannot save file comment "
+ "%s = %s to group %s!" % (k, self.comments[k], name))
- #save scan parameters
+ # save scan parameters
for k in self.params.keys():
try:
- h5.setNodeAttr(g,k,self.params[k])
+ h5.setNodeAttr(g, k, self.params[k])
except:
- print("XU.io.spectra.Save2HDF5: cannot save file parametes %s to group %s!" %(k,name))
+ print("XU.io.spectra.Save2HDF5: cannot save file parametes "
+ "%s to group %s!" % (k, name))
- #----------finally we need to save the data -------------------
+ # ----------finally we need to save the data -------------------
- #first save the data stored in the FIO file
+ # first save the data stored in the FIO file
tab_desc_dict = {}
- if self.data.data != None:
+ if self.data.data is not None:
for t in self.data.data.dtype.descr:
cname = t[0]
- if len(t[1:])==1:
+ if len(t[1:]) == 1:
ctype = numpy.dtype((t[1]))
else:
- ctype = numpy.dtype((t[1],t[2]))
+ ctype = numpy.dtype((t[1], t[2]))
tab_desc_dict[cname] = tables.Col.from_dtype(ctype)
- #create the table object
+ # create the table object
try:
- tab = h5.createTable(g,"data",tab_desc_dict,"scan data")
+ tab = h5.createTable(g, "data", tab_desc_dict, "scan data")
except:
- print("XU.io.spectra.Save2HDF5: cannot create table for storing scan data!")
+ print("XU.io.spectra.Save2HDF5: cannot create table for "
+ "storing scan data!")
return True
- #now write the data to the tables
+ # now write the data to the tables
for rec in self.data.data:
for cname in rec.dtype.names:
tab.row[cname] = rec[cname]
@@ -317,48 +339,48 @@ class SPECTRAFile(object):
tab.flush()
- #if there is MCA data - store this
- if self.mca!=None:
+ # if there is MCA data - store this
+ if self.mca is not None:
a = tables.Float32Atom()
- f = tables.Filters(complib="zlib",complevel=9,fletcher32=True)
+ f = tables.Filters(complib="zlib", complevel=9, fletcher32=True)
try:
- c = h5.createCArray(g,mcaname,a,self.mca.shape)
+ c = h5.createCArray(g, mcaname, a, self.mca.shape)
except:
- print("XU.io.spectra.Save2HDF5: cannot create carray %s for MCA data!" %mcaname)
+ print("XU.io.spectra.Save2HDF5: cannot create carray %s for "
+ "MCA data!" % mcaname)
return True
c[...] = self.mca[...]
- #set MCA specific attributes
- h5.setNodeAttr(c,"channels",self.mca_channels)
- h5.setNodeAttr(c,"nchannels",self.mca_channels.shape[0])
+ # set MCA specific attributes
+ h5.setNodeAttr(c, "channels", self.mca_channels)
+ h5.setNodeAttr(c, "nchannels", self.mca_channels.shape[0])
h5.flush()
- if isinstance(h5file,str):
+ if isinstance(h5file, str):
h5.close()
return None
-
def ReadMCA(self):
dlist = []
- for i in range(self.mca_start_index,self.mca_stop_index+1):
- fname = self.mca_file_template %i
+ for i in range(self.mca_start_index, self.mca_stop_index + 1):
+ fname = self.mca_file_template % i
data = numpy.loadtxt(fname)
- if i==self.mca_start_index:
- if len(data.shape)==2:
- self.mca_channels = data[:,0]
+ if i == self.mca_start_index:
+ if len(data.shape) == 2:
+ self.mca_channels = data[:, 0]
else:
- self.mca_channels = numpy.arange(0,data.shape[0])
+ self.mca_channels = numpy.arange(0, data.shape[0])
- if len(data.shape)==2:
- dlist.append(data[:,1].tolist())
+ if len(data.shape) == 2:
+ dlist.append(data[:, 1].tolist())
else:
dlist.append(data.tolist())
- self.mca= numpy.array(dlist,dtype=float)
+ self.mca = numpy.array(dlist, dtype=float)
def __str__(self):
ostr = self.params.__str__()
@@ -371,9 +393,10 @@ class SPECTRAFile(object):
Read the data from the file.
"""
try:
- fid = open(self.filename,"r")
+ fid = open(self.filename, "r")
except:
- print("XU.io.SPECTRAFile.Read: cannot open data file %s for reading!" %(self.filename))
+ print("XU.io.SPECTRAFile.Read: cannot open data file %s for "
+ "reading!" % (self.filename))
return None
col_names = ""
@@ -383,13 +406,15 @@ class SPECTRAFile(object):
while True:
lbuffer = fid.readline()
- if lbuffer=="": break
+ if lbuffer == "":
+ break
lbuffer = lbuffer.strip()
- #read the next line if the line starts with a "!"
- if re_end_section.match(lbuffer): continue
+ # read the next line if the line starts with a "!"
+ if re_end_section.match(lbuffer):
+ continue
- #select the which section to read
+ # select the which section to read
if re_comment_section.match(lbuffer):
read_mode = 1
continue
@@ -402,84 +427,88 @@ class SPECTRAFile(object):
read_mode = 3
continue
- #here we decide how to proceed with the data
+ # here we decide how to proceed with the data
if read_mode == 1:
- #read the file comments
+ # read the file comments
try:
- (key,value) = lbuffer.split("=")
+ (key, value) = lbuffer.split("=")
except:
- if config.VERBOSITY >= config.INFO_ALL: # avoid annoying output
- print("XU.io.SPECTRAFile.Read: cannot interpret the comment string: %s" %(lbuffer))
+ # avoid annoying output
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.io.SPECTRAFile.Read: cannot interpret the "
+ "comment string: %s" % (lbuffer))
continue
key = key.strip()
- key = key.replace(' ','') # remove whitespaces to be conform with natural naming
+ # remove whitespaces to be conform with natural naming
+ key = key.replace(' ', '')
# remove possible number at first position
if re_num.findall(key[0]) != []:
key = "_" + key
value = value.strip()
if config.VERBOSITY >= config.DEBUG:
- print("XU.io.SPECTRAFile.Read: comment: k,v: %s, %s"%(key,value))
+ print("XU.io.SPECTRAFile.Read: comment: k,v: %s, %s"
+ % (key, value))
try:
value = float(value)
except:
pass
- #need to handle the case, that a key may appear several times
- #in the list
+ # need to handle the case, that a key may appear several times
+ # in the list
kcnt = 0
while True:
try:
self.comments[key] = value
- #if adding the key/value pair to the dictionary
- #was successful - leave the loop
+ # if adding the key/value pair to the dictionary
+ # was successful - leave the loop
break
except:
- key += "_%i" %(kcnt+2)
+ key += "_%i" % (kcnt + 2)
kcnt += 1
-
-
elif read_mode == 2:
- #read scan parameters
+ # read scan parameters
try:
- (key,value) = lbuffer.split("=")
+ (key, value) = lbuffer.split("=")
except:
- print("XU.io.SPECTRAFile.Read: cannot interpret the parameter string: %s" %(lbuffer))
+ print("XU.io.SPECTRAFile.Read: cannot interpret the "
+ "parameter string: %s" % (lbuffer))
key = key.strip()
- key = key.replace(' ','') # remove whitespaces to be conform with natural naming
+ # remove whitespaces to be conform with natural naming
+ key = key.replace(' ', '')
# remove possible number at first position
if re_num.findall(key[0]) != []:
key = "_" + key
value = value.strip()
if config.VERBOSITY >= config.DEBUG:
- print("XU.io.SPECTRAFile.Read: parameter: k,v: %s, %s"%(key,value))
+ print("XU.io.SPECTRAFile.Read: parameter: k,v: %s, %s"
+ % (key, value))
try:
value = float(value)
except:
- #if the conversion of the parameter to float
- #fails it will be saved as a string
+ # if the conversion of the parameter to float
+ # fails it will be saved as a string
pass
- #need to handle the case, that a key may appear several times
- #in the list
+ # need to handle the case, that a key may appear several times
+ # in the list
kcnt = 0
while True:
try:
self.params[key] = value
- #if adding the key/value pair to the dictionary
- #was successful - leave the loop
+ # if adding the key/value pair to the dictionary
+ # was successful - leave the loop
break
except:
- key += "_%i" %(kcnt+2)
+ key += "_%i" % (kcnt + 2)
kcnt += 1
-
elif read_mode == 3:
if re_column.match(lbuffer):
try:
@@ -500,18 +529,18 @@ class SPECTRAFile(object):
dtype = l[-1]
name = "".join(l[2:-1])
- #store column definition
- self.data.append(SPECTRAFileDataColumn(index,name,unit,dtype))
-
+ # store column definition
+ self.data.append(
+ SPECTRAFileDataColumn(index, name, unit, dtype))
if name in col_names.split(","):
- name += "%s_1" %name
+ name += "%s_1" % name
- col_names += "%s," %name
- col_types += "%s," %(dtype_map[dtype])
+ col_names += "%s," % name
+ col_types += "%s," % (dtype_map[dtype])
else:
- #read data
+ # read data
dlist = re_wspaces.split(lbuffer)
for i in range(len(dlist)):
dlist[i] = float(dlist[i])
@@ -521,32 +550,33 @@ class SPECTRAFile(object):
col_names = col_names[:-1]
col_types = col_types[:-1]
if config.VERBOSITY >= config.DEBUG:
- print("XU.io.SPECTRAFile.Read: data columns: name,type: %s, %s"%(col_names,col_types))
- if len(rec_list)!=0:
- self.data.data = rec.fromrecords(rec_list,formats=col_types,
- names=col_names)
+ print("XU.io.SPECTRAFile.Read: data columns: name,type: %s, %s"
+ % (col_names, col_types))
+ if len(rec_list) != 0:
+ self.data.data = rec.fromrecords(rec_list, formats=col_types,
+ names=col_names)
else:
self.data.data = None
+
class Spectra(object):
- def __init__(self,data_dir):
+
+ def __init__(self, data_dir):
self.data_dir = data_dir
self.h5_file = None
self.h5_group = None
self.abs_factors = None
- def set_abs_factors(self,ff):
+ def set_abs_factors(self, ff):
"""
Set the global absorber factors in the module.
"""
- if isinstance(ff,list):
- self.abs_factors = numpy.array(ff,dtype=numpy.double)
- elif isinstance(ff,numpy.ndarray):
+ if isinstance(ff, list):
+ self.abs_factors = numpy.array(ff, dtype=numpy.double)
+ elif isinstance(ff, numpy.ndarray):
self.abs_factors = ff
-
-
- def recarray2hdf5(self,h5g,rec,name,desc):
+ def recarray2hdf5(self, h5g, rec, name, desc):
"""
Save a record array in an HDF5 file. A pytables table
object is used to store the data.
@@ -561,7 +591,7 @@ class Spectra(object):
tab ................. a HDF5 table object
"""
- #to build the table data types and names must be extracted
+ # to build the table data types and names must be extracted
descr = rec.dtype.descr
tab_desc = {}
cname_list = []
@@ -570,14 +600,14 @@ class Spectra(object):
tab_desc[d[0]] = tables.Col.from_dtype(numpy.dtype(d[1]))
cname_list.append(d[0])
- #create the table object
+ # create the table object
try:
- tab = self.h5_file.createTable(h5g,name,tab_desc,desc)
+ tab = self.h5_file.createTable(h5g, name, tab_desc, desc)
except:
print("XU.io.spectra.Spectra: Error creating table object %s!")
return None
- #fill in data values
+ # fill in data values
for i in range(rec.shape[0]):
for k in cname_list:
tab.row[k] = rec[k][i]
@@ -587,7 +617,7 @@ class Spectra(object):
tab.flush()
self.h5_file.flush()
- def spectra2hdf5(self,dir,fname,mcatemp,name="",desc="SPECTRA data"):
+ def spectra2hdf5(self, dir, fname, mcatemp, name="", desc="SPECTRA data"):
"""
Convert SPECTRA scan data to a HDF5 format.
@@ -602,10 +632,10 @@ class Spectra(object):
desc .............. optional description of the scan
"""
- (basename,ext) = os.path.splitext(fname)
- mcadir = os.path.join(dir,name)
+ (basename, ext) = os.path.splitext(fname)
+ mcadir = os.path.join(dir, name)
- #evaluate keyword arguments
+ # evaluate keyword arguments
if name == "":
sg_name = basename
else:
@@ -613,58 +643,61 @@ class Spectra(object):
sg_desc = desc
- #check wether an MCA directory exists or not
+ # check wether an MCA directory exists or not
if os.path.exists(mcadir):
has_mca = True
else:
has_mca = False
- fullfname = os.path.join(dir,fname)
+ fullfname = os.path.join(dir, fname)
if not os.path.exists(fullfname):
- print("XU.io.spectra.Spectra.spectra2hdf5: data file does not exist!")
+ print("XU.io.spectra.Spectra.spectra2hdf5: data file does not "
+ "exist!")
return None
- #read data file
- (data,hdr) = read_data(fullfname)
+ # read data file
+ (data, hdr) = read_data(fullfname)
- #create a new group to save the scan data in
- #this group is created below the default group determined by
- #self.h5_group
+ # create a new group to save the scan data in
+ # this group is created below the default group determined by
+ # self.h5_group
try:
- sg = self.h5_file.createGroup(self.h5_group,sg_name,sg_desc)
+ sg = self.h5_file.createGroup(self.h5_group, sg_name, sg_desc)
except:
- print("XU.io.spectra.Spectra.spectra2hdf5: cannot create scan group!")
+ print("XU.io.spectra.Spectra.spectra2hdf5: cannot create scan "
+ "group!")
return None
- self.recarray2hdf5(sg,data,"data","SPECTRA tabular data")
+ self.recarray2hdf5(sg, data, "data", "SPECTRA tabular data")
- #write attribute data
+ # write attribute data
for k in hdr.keys():
- self.h5_file.setNodeAttr(sg,"MOPOS_"+k,hdr[k])
+ self.h5_file.setNodeAttr(sg, "MOPOS_" + k, hdr[k])
if has_mca:
- mca = read_mca_dir(mcadir,mcatemp)
+ mca = read_mca_dir(mcadir, mcatemp)
a = tables.Float64Atom()
- filter = tables.Filters(complib="zlib",complevel=4,fletcher32=True)
- c = self.h5_file.createCArray(sg,"MCA",a,mca.shape,"MCA data",filters=filter)
+ filter = tables.Filters(complib="zlib", complevel=4,
+ fletcher32=True)
+ c = self.h5_file.createCArray(sg, "MCA", a, mca.shape, "MCA data",
+ filters=filter)
c[...] = mca[...]
self.h5_file.flush()
return sg
-
- def abs_corr(self,data,f,**keyargs):
+ def abs_corr(self, data, f, **keyargs):
"""
- Perform absorber correction. Data can be either a 1 dimensional data (point
- detector) or a 2D MCA array. In the case of an array the data array should
- be of shape (N,NChannels) where N is the number of points in the scan an
- NChannels the number of channels of the MCA. The absorber values are passed
- to the function as a 1D array of N elements.
+ Perform absorber correction. Data can be either a 1 dimensional data
+ (point detector) or a 2D MCA array. In the case of an array the data
+ array should be of shape (N,NChannels) where N is the number of points
+ in the scan an NChannels the number of channels of the MCA. The
+ absorber values are passed to the function as a 1D array of N elements.
- By default the absorber values are taken form a global variable stored in
- the module called _absorver_factors. Despite this, costume values can be
- passed via optional keyword arguments.
+ By default the absorber values are taken form a global variable stored
+ in the module called _absorver_factors. Despite this, costume values
+ can be passed via optional keyword arguments.
required input arguments:
mca ............... matrix with the MCA data
@@ -677,21 +710,22 @@ class Spectra(object):
Array with the same shape as mca with the corrected MCA data.
"""
- mcan = numpy.zeros(data.shape,dtype=numpy.double)
+ mcan = numpy.zeros(data.shape, dtype=numpy.double)
if "ff" in keyargs:
ff = keyargs["ff"]
else:
ff = _absorber_factors
- if len(data.shape)==2:
- #MCA and matrix data
- data = data*ff[f][:,numpy.newaxis]
+ if len(data.shape) == 2:
+ # MCA and matrix data
+ data = data * ff[f][:, numpy.newaxis]
elif len(data.shape) == 1:
- data = data*ff[f]
+ data = data * ff[f]
return data
+
def get_spectra_files(dirname):
"""
Return a list of spectra files within a directory.
@@ -707,25 +741,26 @@ def get_spectra_files(dirname):
onlist = []
for fname in fnlist:
- (name,ext) = os.path.splitext(fname)
+ (name, ext) = os.path.splitext(fname)
if ext == ".fio":
onlist.append(fname)
onlist.sort()
return onlist
-def read_mca_dir(dirname,filetemp,sort=True):
+
+def read_mca_dir(dirname, filetemp, sort=True):
"""
Read all MCA files within a directory
"""
flist = get_spectra_files(dirname)
- #create a list with the numbers of the files
+ # create a list with the numbers of the files
nlist = []
for fname in flist:
- (name,ext) = os.path.splitext(fname)
- name = name.replace(filetemp,"")
+ (name, ext) = os.path.splitext(fname)
+ name = name.replace(filetemp, "")
nlist.append(int(name))
if sort:
@@ -734,8 +769,8 @@ def read_mca_dir(dirname,filetemp,sort=True):
dlist = []
for i in nlist:
- fname = os.path.join(dirname,filetemp+"%i.fio")
- fname = fname %(i)
+ fname = os.path.join(dirname, filetemp + "%i.fio")
+ fname = fname % (i)
d = read_mca(fname)
dlist.append(d.tolist())
@@ -756,7 +791,7 @@ def read_mca(fname):
try:
fid = open(fname)
except:
- print("XU.io.spectra.read_mca: cannot open file %s!" %fname)
+ print("XU.io.spectra.read_mca: cannot open file %s!" % fname)
return None
dlist = []
@@ -765,7 +800,8 @@ def read_mca(fname):
while True:
lbuffer = fid.readline()
- if lbuffer == "": break
+ if lbuffer == "":
+ break
lbuffer = lbuffer.strip()
if lbuffer == "%d":
hdr_flag = False
@@ -775,23 +811,24 @@ def read_mca(fname):
if not hdr_flag:
dlist.append(float(lbuffer))
- return numpy.array(dlist,dtype=numpy.double)
+ return numpy.array(dlist, dtype=numpy.double)
+
-def read_mcas(ftemp,cntstart,cntstop):
+def read_mcas(ftemp, cntstart, cntstop):
"""
Read MCA data from a SPECTRA MCA directory. The filename is passed as a
generic
"""
- fnums = range(cntstart,cntstop+1)
+ fnums = range(cntstart, cntstop + 1)
mcalist = []
for i in fnums:
- fname = ftemp %i
- print("XU.io.spectra.read_mcas: processing file %s ..." %fname)
+ fname = ftemp % i
+ print("XU.io.spectra.read_mcas: processing file %s ..." % fname)
mcalist.append(read_mca(fname))
- return numpy.array(mcalist,dtype=numpy.double)
+ return numpy.array(mcalist, dtype=numpy.double)
def read_data(fname):
@@ -807,32 +844,34 @@ def read_data(fname):
"""
try:
- fid = open(fname,"r")
+ fid = open(fname, "r")
except:
- print("XU.io.spectra.read_data: cannot open file %s!" %fname)
+ print("XU.io.spectra.read_data: cannot open file %s!" % fname)
return None
hdr_dict = {}
hdr_flag = False
data_flag = False
- col_cnt = 0 #column counter
- col_names = [] #list with column names
+ col_cnt = 0 # column counter
+ col_names = [] # list with column names
data = []
fname = os.path.basename(fname)
- fname,ext = os.path.splitext(fname)
+ fname, ext = os.path.splitext(fname)
print(fname)
while True:
lbuffer = fid.readline()
- if lbuffer == "": break
+ if lbuffer == "":
+ break
lbuffer = lbuffer.strip()
- #check for common break conditions
- #if the line is a comment skip it
- if lbuffer[0] == "!": continue
+ # check for common break conditions
+ # if the line is a comment skip it
+ if lbuffer[0] == "!":
+ continue
- #remove leading and trailing whitespace symbols
+ # remove leading and trailing whitespace symbols
lbuffer = lbuffer.strip()
if lbuffer == "%p":
@@ -845,32 +884,33 @@ def read_data(fname):
continue
if hdr_flag:
- #read header data (initial motor positions)
- key,value = lbuffer.split("=")
+ # read header data (initial motor positions)
+ key, value = lbuffer.split("=")
key = key.strip()
value = value.strip()
hdr_dict[key] = float(value)
if data_flag:
- #have to read the column names first
+ # have to read the column names first
if re_colname.match(lbuffer):
l = re_wspaces.split(lbuffer)
- col_names.append(l[2].replace(fname.upper()+"_",""))
+ col_names.append(l[2].replace(fname.upper() + "_", ""))
else:
- #read data values
+ # read data values
dlist = re_wspaces.split(lbuffer)
- #convert strings to float values
- for i in range(len(dlist)): dlist[i] = float(dlist[i])
+ # convert strings to float values
+ for i in range(len(dlist)):
+ dlist[i] = float(dlist[i])
data.append(dlist)
- #create a record array to hold data
- data = numpy.rec.fromrecords(data,names=col_names)
+ # create a record array to hold data
+ data = numpy.rec.fromrecords(data, names=col_names)
- return (data,hdr_dict)
+ return (data, hdr_dict)
-def geth5_spectra_map(h5file,scans,*args,**kwargs):
+def geth5_spectra_map(h5file, scans, *args, **kwargs):
"""
function to obtain the omega and twotheta as well as intensity values
for a reciprocal space map saved in an HDF5 file, which was created
@@ -882,17 +922,19 @@ def geth5_spectra_map(h5file,scans,*args,**kwargs):
Parameters
----------
h5f: file object of a HDF5 file opened using pytables
- scans: number of the scans of the reciprocal space map (int,tuple or list)
+ scans: number of the scans of the reciprocal space map (int,tuple or
+ list)
*args: arbitrary number of motor names (strings)
omname: name of the omega motor (or its equivalent)
ttname: name of the two theta motor (or its equivalent)
**kwargs (optional):
- mca: name of the mca data (if available) otherwise None (default: "MCA")
+ mca: name of the mca data (if available) otherwise None
+ (default: "MCA")
samplename: string with the hdf5-group containing the scan data
- if ommited the first child node of h5f.root will be used
- to determine the sample name
+ if omitted the first child node of h5f.root will be used
+ to determine the sample name
Returns
-------
@@ -903,16 +945,19 @@ def geth5_spectra_map(h5file,scans,*args,**kwargs):
intensities e.g. MAP['MCA']).
"""
- try: matplotlib.__version__
+ try:
+ matplotlib.__version__
except NameError:
- print("XU.io.spectra.geth5_spectra_map: ERROR: matplotlib functionality not available")
+ print("XU.io.spectra.geth5_spectra_map: ERROR: matplotlib "
+ "functionality not available")
return
- if isinstance(h5file,str):
+ if isinstance(h5file, str):
try:
- h5 = tables.openFile(h5file,mode="r")
+ h5 = tables.openFile(h5file, mode="r")
except:
- print("XU.io.spectra.geth5_spectra_map: cannot open file %s for reading!" %h5file)
+ print("XU.io.spectra.geth5_spectra_map: cannot open file %s "
+ "for reading!" % h5file)
return True
else:
@@ -930,9 +975,10 @@ def geth5_spectra_map(h5file,scans,*args,**kwargs):
basenlist = re_underscore.split(nodename)
basename = "_".join(basenlist[:-1])
if config.VERBOSITY >= config.DEBUG:
- print("XU.io.spectra.geth5_spectra_map: using \'%s\' as basename" %(basename))
+ print("XU.io.spectra.geth5_spectra_map: using \'%s\' as basename"
+ % (basename))
- if isinstance(scans,(list,tuple)):
+ if isinstance(scans, (list, tuple)):
scanlist = scans
else:
scanlist = list([scans])
@@ -940,44 +986,47 @@ def geth5_spectra_map(h5file,scans,*args,**kwargs):
angles = dict.fromkeys(args)
for key in angles.keys():
angles[key] = numpy.zeros(0)
- buf=numpy.zeros(0)
+ buf = numpy.zeros(0)
MAP = numpy.zeros(0)
for nr in scanlist:
- h5scan = h5.getNode(h5.root,basename+"_%05d" %nr)
+ h5scan = h5.getNode(h5.root, basename + "_%05d" % nr)
sdata = h5scan.data.read()
if mca:
- mcanode = h5.getNode(h5.root,basename+"_%05d/%s" %(nr,mca))
+ mcanode = h5.getNode(h5.root, basename + "_%05d/%s" % (nr, mca))
mcadata = mcanode.read()
# append scan data to MAP, where all data are stored
- sdtmp = matplotlib.mlab.rec_append_fields(sdata,[mca,],[mcadata,],dtypes=[(numpy.double,mcadata.shape[1])])
- if MAP.dtype == numpy.float64: MAP.dtype = sdtmp.dtype
+ sdtmp = matplotlib.mlab.rec_append_fields(
+ sdata,
+ [mca, ], [mcadata, ],
+ dtypes=[(numpy.double, mcadata.shape[1])])
+ if MAP.dtype == numpy.float64:
+ MAP.dtype = sdtmp.dtype
MAP = numpy.append(MAP, sdtmp)
- #check type of scan
+ # check type of scan
notscanmotors = []
for i in range(len(args)):
motname = args[i]
try:
buf = sdata[motname]
scanshape = buf.shape
- angles[motname] = numpy.concatenate((angles[motname],buf))
+ angles[motname] = numpy.concatenate((angles[motname], buf))
except:
notscanmotors.append(i)
for i in notscanmotors:
motname = args[i]
- buf = numpy.ones(scanshape) * h5.getNodeAttr(h5scan,"%s" %motname)
- angles[motname] =numpy.concatenate((angles[motname],buf))
+ buf = numpy.ones(scanshape) * \
+ h5.getNodeAttr(h5scan, "%s" % motname)
+ angles[motname] = numpy.concatenate((angles[motname], buf))
retval = []
for motname in args:
- #create return values in correct order
+ # create return values in correct order
retval.append(angles[motname])
- if isinstance(h5file,str):
+ if isinstance(h5file, str):
h5.close()
- return retval,MAP
-
-
+ return retval, MAP
diff --git a/xrayutilities/materials/__init__.py b/xrayutilities/materials/__init__.py
index 055397b..45e6911 100644
--- a/xrayutilities/materials/__init__.py
+++ b/xrayutilities/materials/__init__.py
@@ -16,7 +16,7 @@
# Copyright (C) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
# Copyright (C) 2010-2011,2013 Dominik Kriegner <dominik.kriegner at gmail.com>
-#import module objects
+# import module objects
from .lattice import Atom
from .lattice import LatticeBase
@@ -26,11 +26,13 @@ from .lattice import GeneralPrimitiveLattice
from .lattice import ZincBlendeLattice
from .lattice import DiamondLattice
from .lattice import FCCLattice
+from .lattice import FCCSharedLattice
from .lattice import BCCLattice
from .lattice import HCPLattice
from .lattice import BCTLattice
from .lattice import RockSaltLattice
from .lattice import RockSalt_Cubic_Lattice
+from .lattice import CsClLattice
from .lattice import RutileLattice
from .lattice import BaddeleyiteLattice
from .lattice import WurtziteLattice
diff --git a/xrayutilities/materials/_create_database.py b/xrayutilities/materials/_create_database.py
index 04422c0..043b45a 100644
--- a/xrayutilities/materials/_create_database.py
+++ b/xrayutilities/materials/_create_database.py
@@ -13,7 +13,7 @@
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
-# Copyright (C) 2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2012-2014 Dominik Kriegner <dominik.kriegner at gmail.com>
"""
script to create the HDF5 database from the raw data of XOP
this file is only needed for administration
@@ -21,20 +21,30 @@ this file is only needed for administration
import os
-from . import database as db
+# if __name__ == "__main__" and __package__ is None:
+# __package__ = "xrayutilities"
+# from . import database as db
+execfile('database.py')
-filename = os.path.join("data","elements.db")
+filename = os.path.join("data", "elements.db")
-dbf = db.DataBase(filename)
-dbf.Create(filename,"Database with elemental data from XOP and Kissel databases")
+dbf = DataBase(filename)
+dbf.Create(filename,
+ "Database with elemental data from XOP and Kissel databases")
-db.init_material_db(dbf)
+init_material_db(dbf)
-db.add_mass_from_NIST(dbf,os.path.join("data","nist_atom.dat"))
-db.add_f0_from_xop(dbf,os.path.join("data","f0_xop.dat"))
-db.add_f1f2_from_kissel(dbf,os.path.join("data","f1f2_asf_Kissel.dat"))
-# add costum (more acurate data for Ga and P)
-db.add_f1f2_from_ascii_file(dbf,os.path.join("data","Ga.f1f2"),'Ga')
-db.add_f1f2_from_ascii_file(dbf,os.path.join("data","P.f1f2"),'P')
+add_mass_from_NIST(dbf, os.path.join("data", "nist_atom.dat"))
+add_f0_from_xop(dbf, os.path.join("data", "f0_xop.dat"))
+add_f1f2_from_kissel(dbf, os.path.join("data", "f1f2_asf_Kissel.dat"))
+# alternative use the Henke database
+# add_f1f2_from_henkedb(dbf,os.path.join("data","f1f2_Henke.dat"))
+
+# Also its possible to add costum data from different databases; e.g.
+# created by Hepaestus (http://bruceravel.github.io/demeter/). This is also
+# possible for specific elements only, therefore extract the data from
+# Hephaestus or any other source producing ASCII files with three columns
+# (energy (eV), f1, f2). To import such data use:
+# add_f1f2_from_ascii_file(dbf,os.path.join("data","Ga.f1f2"),'Ga')
dbf.Close()
diff --git a/xrayutilities/materials/_create_database_alt.py b/xrayutilities/materials/_create_database_alt.py
deleted file mode 100644
index 4bee142..0000000
--- a/xrayutilities/materials/_create_database_alt.py
+++ /dev/null
@@ -1,37 +0,0 @@
-# This file is part of xrayutilities.
-#
-# xrayutilities is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation; either version 2 of the License, or
-# (at your option) any later version.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-#
-# You should have received a copy of the GNU General Public License
-# along with this program; if not, see <http://www.gnu.org/licenses/>.
-#
-# Copyright (C) 2012 Dominik Kriegner <dominik.kriegner at gmail.com>
-"""
-script to create the HDF5 database from the raw data of XOP
-this file is only needed for administration
-"""
-
-import os
-
-from . import database as db
-
-filename = os.path.join("data","elements_alt.db")
-
-dbf = db.DataBase(filename)
-dbf.Create(filename,"Database with elemental data from XOP and Kissel databases")
-
-db.init_material_db(dbf)
-
-db.add_mass_from_NIST(dbf,os.path.join("data","nist_atom.dat"))
-db.add_f0_from_xop(dbf,os.path.join("data","f0_xop.dat"))
-db.add_f1f2_from_henkedb(dbf,os.path.join("data","f1f2_Henke.dat"))
-
-dbf.Close()
diff --git a/xrayutilities/materials/cif.py b/xrayutilities/materials/cif.py
index 6230573..829875e 100644
--- a/xrayutilities/materials/cif.py
+++ b/xrayutilities/materials/cif.py
@@ -19,35 +19,41 @@ import re
import numpy
import shlex
-from .lattice import LatticeBase,Lattice
+from .lattice import LatticeBase, Lattice
from .material import Material
from . import elements
from .. import config
re_loop = re.compile(r"^loop_")
-re_symop = re.compile(r"^(_space_group_symop_operation_xyz|_symmetry_equiv_pos_as_xyz)")
-re_atom = re.compile(r"^_atom_site_label")
-re_atomx = re.compile(r"^_atom_site_fract_x")
-re_atomy = re.compile(r"^_atom_site_fract_y")
-re_atomz = re.compile(r"^_atom_site_fract_z")
-re_labelline = re.compile(r"^_")
+re_symop = re.compile(r"^\s*("
+ "_space_group_symop_operation_xyz|"
+ "_symmetry_equiv_pos_as_xyz)")
+re_atom = re.compile(r"^\s*(_atom_site_label|_atom_site_type_symbol)")
+re_atomx = re.compile(r"^\s*_atom_site_fract_x")
+re_atomy = re.compile(r"^\s*_atom_site_fract_y")
+re_atomz = re.compile(r"^\s*_atom_site_fract_z")
+re_labelline = re.compile(r"^\s*_")
re_emptyline = re.compile(r"^\s*$")
re_quote = re.compile(r"'")
-re_cell_a = re.compile(r"^_cell_length_a")
-re_cell_b = re.compile(r"^_cell_length_b")
-re_cell_c = re.compile(r"^_cell_length_c")
-re_cell_alpha = re.compile(r"^_cell_angle_alpha")
-re_cell_beta = re.compile(r"^_cell_angle_beta")
-re_cell_gamma = re.compile(r"^_cell_angle_gamma")
+re_cell_a = re.compile(r"^\s*_cell_length_a")
+re_cell_b = re.compile(r"^\s*_cell_length_b")
+re_cell_c = re.compile(r"^\s*_cell_length_c")
+re_cell_alpha = re.compile(r"^\s*_cell_angle_alpha")
+re_cell_beta = re.compile(r"^\s*_cell_angle_beta")
+re_cell_gamma = re.compile(r"^\s*_cell_angle_gamma")
+re_comment = re.compile(r"^\s*#")
+
class CIFFile(object):
+
"""
- class for parsing CIF (Crystallographic Information File) files. The class aims
- to provide an additional way of creating material classes instead of manual entering
- of the information the lattice constants and unit cell structure are parsed from the
- CIF file
+ class for parsing CIF (Crystallographic Information File) files. The class
+ aims to provide an additional way of creating material classes instead of
+ manual entering of the information the lattice constants and unit cell
+ structure are parsed from the CIF file
"""
- def __init__(self,filename):
+
+ def __init__(self, filename):
"""
initialization of the CIFFile class
@@ -56,12 +62,12 @@ class CIFFile(object):
filename: filename of the CIF file
"""
self.filename = filename
- self.digits = 3 # number of digits used to check if position is unique
+ self.digits = 3 # number of digits used to check if position is unique
try:
- self.fid = open(self.filename,"r")
+ self.fid = open(self.filename, "r")
except:
- raise IOError("cannot open CIF file %s" %self.filename)
+ raise IOError("cannot open CIF file %s" % self.filename)
self.Parse()
@@ -71,7 +77,7 @@ class CIFFile(object):
"""
class destructor which closes open files
"""
- if not self.fid == None:
+ if self.fid is not None:
self.fid.close()
def Parse(self):
@@ -83,10 +89,10 @@ class CIFFile(object):
self.symops = []
self.atoms = []
- self.lattice_const = numpy.zeros(3,dtype=numpy.double)
- self.lattice_angles = numpy.zeros(3,dtype=numpy.double)
+ self.lattice_const = numpy.zeros(3, dtype=numpy.double)
+ self.lattice_angles = numpy.zeros(3, dtype=numpy.double)
- self.fid.seek(0) # set file pointer to the beginning
+ self.fid.seek(0) # set file pointer to the beginning
loop_start = False
symop_loop = False
atom_loop = False
@@ -96,13 +102,20 @@ class CIFFile(object):
helper function to convert string with possible error
given in brackets to float
"""
- f = float(re.sub(r"\(.+\)",r"",string))
+ f = float(re.sub(r"\(.+\)", r"", string))
return f
for line in self.fid.readlines():
if config.VERBOSITY >= config.DEBUG:
print(line)
- if re_loop.match(line): # start of loop
+
+ # ignore comment lines
+ if re_comment.match(line):
+ continue
+
+ if re_loop.match(line): # start of loop
+ if config.VERBOSITY >= config.DEBUG:
+ print('XU.material: loop start found')
loop_start = True
loop_labels = []
symop_loop = False
@@ -122,38 +135,45 @@ class CIFFile(object):
self.lattice_angles[2] = floatconv(line.split()[1])
if loop_start:
loop_labels.append(line.strip())
- if re_symop.match(line): # start of symmetry op. loop
+ if re_symop.match(line): # start of symmetry op. loop
+ if config.VERBOSITY >= config.DEBUG:
+ print('XU.material: symop-loop identified')
symop_loop = True
loop_start = False
- symop_idx = len(loop_labels)-1
- elif re_atom.match(line): # start of atom position loop
+ symop_idx = len(loop_labels) - 1
+ elif re_atom.match(line): # start of atom position loop
+ if config.VERBOSITY >= config.DEBUG:
+ print('XU.material: atom position-loop identified')
atom_loop = True
- alab_idx = len(loop_labels)-1
+ alab_idx = len(loop_labels) - 1
elif re_atomx.match(line):
- ax_idx = len(loop_labels)-1
+ ax_idx = len(loop_labels) - 1
elif re_atomy.match(line):
- ay_idx = len(loop_labels)-1
+ ay_idx = len(loop_labels) - 1
elif re_atomz.match(line):
- az_idx = len(loop_labels)-1
- loop_start=False
+ az_idx = len(loop_labels) - 1
+ loop_start = False
elif re_emptyline.match(line):
continue
- elif symop_loop: # symmetry operation entry
+ elif symop_loop: # symmetry operation entry
entry = shlex.split(line)[symop_idx]
if re_quote.match(line):
opstr = entry
else:
opstr = "'" + entry + "'"
- opstr = re.sub(r"^'",r"(",opstr)
- opstr = re.sub(r"'$",r")",opstr)
- opstr = re.sub(r"/([1-9])",r"/\1.",opstr) # add a comma to a fraction
+ opstr = re.sub(r"^'", r"(", opstr)
+ opstr = re.sub(r"'$", r")", opstr)
+ # add a comma to a fraction to avoid int division problems
+ opstr = re.sub(r"/([1-9])", r"/\1.", opstr)
self.symops.append(opstr)
- elif atom_loop: # atom label and position
+ elif atom_loop: # atom label and position
asplit = line.split()
alabel = asplit[alab_idx]
- apos = (floatconv(asplit[ax_idx]),floatconv(asplit[ay_idx]),floatconv(asplit[az_idx]))
- self.atoms.append((alabel,apos))
+ apos = (floatconv(asplit[ax_idx]),
+ floatconv(asplit[ay_idx]),
+ floatconv(asplit[az_idx]))
+ self.atoms.append((alabel, apos))
def SymStruct(self):
"""
@@ -168,20 +188,21 @@ class CIFFile(object):
x = a[1][0]
y = a[1][1]
z = a[1][2]
- el = re.sub(r"([1-9])",r"",a[0])
- el = re.sub(r"\(\w*\)",r"",el)
+ el = re.sub(r"([0-9])", r"", a[0])
+ el = re.sub(r"\(\w*\)", r"", el)
for symop in self.symops:
- pos = eval("numpy.array("+ symop+ ")")
+ pos = eval("numpy.array(" + symop + ")")
# check that position is within unit cell
- pos = pos - pos//1
+ pos = pos - pos // 1
# check if position is unique
unique = True
for upos in unique_pos:
- if (numpy.round(upos,self.digits) == numpy.round(pos,self.digits)).all():
+ if (numpy.round(upos, self.digits) ==
+ numpy.round(pos, self.digits)).all():
unique = False
if unique:
unique_pos.append(pos)
- element = eval("elements."+el)
+ element = eval("elements." + el)
self.unique_positions.append((element, unique_pos))
def Lattice(self):
@@ -193,9 +214,9 @@ class CIFFile(object):
for atom in self.unique_positions:
element = atom[0]
for pos in atom[1]:
- lb.append(element,pos)
+ lb.append(element, pos)
- #unit cell vectors
+ # unit cell vectors
ca = numpy.cos(numpy.radians(self.lattice_angles[0]))
cb = numpy.cos(numpy.radians(self.lattice_angles[1]))
cg = numpy.cos(numpy.radians(self.lattice_angles[2]))
@@ -203,11 +224,17 @@ class CIFFile(object):
sb = numpy.sin(numpy.radians(self.lattice_angles[1]))
sg = numpy.sin(numpy.radians(self.lattice_angles[2]))
- a1 = self.lattice_const[0]*numpy.array([1,0,0],dtype=numpy.double)
- a2 = self.lattice_const[1]*numpy.array([cg,sg,0],dtype=numpy.double)
- a3 = self.lattice_const[2]*numpy.array([cb , (ca-cb*cg)/sg , numpy.sqrt(1-ca**2- cb**2-cg**2+2*ca*cb*cg)/sg],dtype=numpy.double)
+ a1 = self.lattice_const[0] * numpy.array([1, 0, 0], dtype=numpy.double)
+ a2 = self.lattice_const[1] * \
+ numpy.array([cg, sg, 0], dtype=numpy.double)
+ a3 = self.lattice_const[2] * numpy.array([
+ cb,
+ (ca - cb * cg) / sg,
+ numpy.sqrt(1 - ca ** 2 - cb ** 2 - cg ** 2
+ + 2 * ca * cb * cg) / sg],
+ dtype=numpy.double)
# create lattice
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
@@ -217,11 +244,12 @@ class CIFFile(object):
"""
ostr = ""
ostr += "unit cell structure\n"
- ostr += "a: %8.4f b: %8.4f c: %8.4f\n" %tuple(self.lattice_const)
- ostr += "alpha: %6.2f beta: %6.2f gamma: %6.2f\n" %tuple(self.lattice_angles)
+ ostr += "a: %8.4f b: %8.4f c: %8.4f\n" % tuple(self.lattice_const)
+ ostr += "alpha: %6.2f beta: %6.2f gamma: %6.2f\n" % tuple(
+ self.lattice_angles)
ostr += "Unique atom positions in unit cell\n"
for atom in self.unique_positions:
- ostr += atom[0].name + " (%d): \n" %atom[0].num
+ ostr += atom[0].name + " (%d): \n" % atom[0].num
for pos in atom[1]:
- ostr += str(numpy.round(pos,self.digits)) + "\n"
+ ostr += str(numpy.round(pos, self.digits)) + "\n"
return ostr
diff --git a/xrayutilities/materials/data/README.txt b/xrayutilities/materials/data/README.txt
new file mode 100644
index 0000000..497f178
--- /dev/null
+++ b/xrayutilities/materials/data/README.txt
@@ -0,0 +1,7 @@
+Notes about origin of files:
+
+nist_atom.dat: included from NIST > Physical Reference Data > Atomic Weights; http://www.nist.gov/pml/data/comp.cfm
+
+f[01]*.dat.xz: database files from XOP project; http://ftp.esrf.eu/pub/scisoft/xop2.3/
+
+*.cif .... structure files from the American Mineralogist database http://rruff.geo.arizona.edu/AMS/amcsd.php
diff --git a/xrayutilities/materials/data/elements.db b/xrayutilities/materials/data/elements.db
index 63ee64d..59328a8 100644
Binary files a/xrayutilities/materials/data/elements.db and b/xrayutilities/materials/data/elements.db differ
diff --git a/xrayutilities/materials/data/elements_alt.db b/xrayutilities/materials/data/elements_alt.db
deleted file mode 100644
index e95dba7..0000000
Binary files a/xrayutilities/materials/data/elements_alt.db and /dev/null differ
diff --git a/xrayutilities/materials/data/f0_InterTables.dat.xz b/xrayutilities/materials/data/f0_InterTables.dat.xz
new file mode 100644
index 0000000..dff6283
Binary files /dev/null and b/xrayutilities/materials/data/f0_InterTables.dat.xz differ
diff --git a/xrayutilities/materials/data/f0_xop.dat.xz b/xrayutilities/materials/data/f0_xop.dat.xz
new file mode 100644
index 0000000..47618ae
Binary files /dev/null and b/xrayutilities/materials/data/f0_xop.dat.xz differ
diff --git a/xrayutilities/materials/data/f1f2_Henke.dat.xz b/xrayutilities/materials/data/f1f2_Henke.dat.xz
new file mode 100644
index 0000000..c31e323
Binary files /dev/null and b/xrayutilities/materials/data/f1f2_Henke.dat.xz differ
diff --git a/xrayutilities/materials/data/f1f2_asf_Kissel.dat.xz b/xrayutilities/materials/data/f1f2_asf_Kissel.dat.xz
new file mode 100644
index 0000000..dd7a8c5
Binary files /dev/null and b/xrayutilities/materials/data/f1f2_asf_Kissel.dat.xz differ
diff --git a/xrayutilities/materials/data/nist_atom.dat b/xrayutilities/materials/data/nist_atom.dat
new file mode 100644
index 0000000..c35a8f3
--- /dev/null
+++ b/xrayutilities/materials/data/nist_atom.dat
@@ -0,0 +1,2840 @@
+# This file is part of xrayutilities.
+#
+# data included from
+# NIST > Physical Reference Data > Atomic Weights
+# see http://www.nist.gov/pml/data/comp.cfm
+# use settings:
+# Linearized ASCII Output
+# Most common isotopes
+
+Atomic Number = 1
+Atomic Symbol = H
+Mass Number = 1
+Relative Atomic Mass = 1.00782503207(10)
+Isotopic Composition = 0.999885(70)
+Standard Atomic Weight = 1.00794(7)
+Notes = g,m,r,b,w
+
+Atomic Number = 1
+Atomic Symbol = D
+Mass Number = 2
+Relative Atomic Mass = 2.0141017778(4)
+Isotopic Composition = 0.000115(70)
+Standard Atomic Weight = 1.00794(7)
+Notes = g,m,r,b,w
+
+Atomic Number = 1
+Atomic Symbol = T
+Mass Number = 3
+Relative Atomic Mass = 3.0160492777(25)
+Isotopic Composition =
+Standard Atomic Weight = 1.00794(7)
+Notes = g,m,r,b,w
+
+Atomic Number = 2
+Atomic Symbol = He
+Mass Number = 3
+Relative Atomic Mass = 3.0160293191(26)
+Isotopic Composition = 0.00000134(3)
+Standard Atomic Weight = 4.002602(2)
+Notes = g,r,a
+
+Atomic Number = 2
+Atomic Symbol = He
+Mass Number = 4
+Relative Atomic Mass = 4.00260325415(6)
+Isotopic Composition = 0.99999866(3)
+Standard Atomic Weight = 4.002602(2)
+Notes = g,r,a
+
+Atomic Number = 3
+Atomic Symbol = Li
+Mass Number = 6
+Relative Atomic Mass = 6.015122795(16)
+Isotopic Composition = 0.0759(4)
+Standard Atomic Weight = 6.941(2)
+Notes = g,m,r,c,i
+
+Atomic Number = 3
+Atomic Symbol = Li
+Mass Number = 7
+Relative Atomic Mass = 7.01600455(8)
+Isotopic Composition = 0.9241(4)
+Standard Atomic Weight = 6.941(2)
+Notes = g,m,r,c,i
+
+Atomic Number = 4
+Atomic Symbol = Be
+Mass Number = 9
+Relative Atomic Mass = 9.0121822(4)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 9.012182(3)
+Notes =
+
+Atomic Number = 5
+Atomic Symbol = B
+Mass Number = 10
+Relative Atomic Mass = 10.0129370(4)
+Isotopic Composition = 0.199(7)
+Standard Atomic Weight = 10.811(7)
+Notes = g,m,r
+
+Atomic Number = 5
+Atomic Symbol = B
+Mass Number = 11
+Relative Atomic Mass = 11.0093054(4)
+Isotopic Composition = 0.801(7)
+Standard Atomic Weight = 10.811(7)
+Notes = g,m,r
+
+Atomic Number = 6
+Atomic Symbol = C
+Mass Number = 12
+Relative Atomic Mass = 12.0000000(0)
+Isotopic Composition = 0.9893(8)
+Standard Atomic Weight = 12.0107(8)
+Notes = g,r
+
+Atomic Number = 6
+Atomic Symbol = C
+Mass Number = 13
+Relative Atomic Mass = 13.0033548378(10)
+Isotopic Composition = 0.0107(8)
+Standard Atomic Weight = 12.0107(8)
+Notes = g,r
+
+Atomic Number = 6
+Atomic Symbol = C
+Mass Number = 14
+Relative Atomic Mass = 14.003241989(4)
+Isotopic Composition =
+Standard Atomic Weight = 12.0107(8)
+Notes = g,r
+
+Atomic Number = 7
+Atomic Symbol = N
+Mass Number = 14
+Relative Atomic Mass = 14.0030740048(6)
+Isotopic Composition = 0.99636(20)
+Standard Atomic Weight = 14.0067(2)
+Notes = g,r,a,d
+
+Atomic Number = 7
+Atomic Symbol = N
+Mass Number = 15
+Relative Atomic Mass = 15.0001088982(7)
+Isotopic Composition = 0.00364(20)
+Standard Atomic Weight = 14.0067(2)
+Notes = g,r,a,d
+
+Atomic Number = 8
+Atomic Symbol = O
+Mass Number = 16
+Relative Atomic Mass = 15.99491461956(16)
+Isotopic Composition = 0.99757(16)
+Standard Atomic Weight = 15.9994(3)
+Notes = g,r,e,w
+
+Atomic Number = 8
+Atomic Symbol = O
+Mass Number = 17
+Relative Atomic Mass = 16.99913170(12)
+Isotopic Composition = 0.00038(1)
+Standard Atomic Weight = 15.9994(3)
+Notes = g,r,e,w
+
+Atomic Number = 8
+Atomic Symbol = O
+Mass Number = 18
+Relative Atomic Mass = 17.9991610(7)
+Isotopic Composition = 0.00205(14)
+Standard Atomic Weight = 15.9994(3)
+Notes = g,r,e,w
+
+Atomic Number = 9
+Atomic Symbol = F
+Mass Number = 19
+Relative Atomic Mass = 18.99840322(7)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 18.9984032(5)
+Notes =
+
+Atomic Number = 10
+Atomic Symbol = Ne
+Mass Number = 20
+Relative Atomic Mass = 19.9924401754(19)
+Isotopic Composition = 0.9048(3)
+Standard Atomic Weight = 20.1797(6)
+Notes = g,m,a
+
+Atomic Number = 10
+Atomic Symbol = Ne
+Mass Number = 21
+Relative Atomic Mass = 20.99384668(4)
+Isotopic Composition = 0.0027(1)
+Standard Atomic Weight = 20.1797(6)
+Notes = g,m,a
+
+Atomic Number = 10
+Atomic Symbol = Ne
+Mass Number = 22
+Relative Atomic Mass = 21.991385114(19)
+Isotopic Composition = 0.0925(3)
+Standard Atomic Weight = 20.1797(6)
+Notes = g,m,a
+
+Atomic Number = 11
+Atomic Symbol = Na
+Mass Number = 23
+Relative Atomic Mass = 22.9897692809(29)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 22.98976928(2)
+Notes =
+
+Atomic Number = 12
+Atomic Symbol = Mg
+Mass Number = 24
+Relative Atomic Mass = 23.985041700(14)
+Isotopic Composition = 0.7899(4)
+Standard Atomic Weight = 24.3050(6)
+Notes =
+
+Atomic Number = 12
+Atomic Symbol = Mg
+Mass Number = 25
+Relative Atomic Mass = 24.98583692(3)
+Isotopic Composition = 0.1000(1)
+Standard Atomic Weight = 24.3050(6)
+Notes =
+
+Atomic Number = 12
+Atomic Symbol = Mg
+Mass Number = 26
+Relative Atomic Mass = 25.982592929(30)
+Isotopic Composition = 0.1101(3)
+Standard Atomic Weight = 24.3050(6)
+Notes =
+
+Atomic Number = 13
+Atomic Symbol = Al
+Mass Number = 27
+Relative Atomic Mass = 26.98153863(12)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 26.9815386(8)
+Notes =
+
+Atomic Number = 14
+Atomic Symbol = Si
+Mass Number = 28
+Relative Atomic Mass = 27.9769265325(19)
+Isotopic Composition = 0.92223(19)
+Standard Atomic Weight = 28.0855(3)
+Notes = r
+
+Atomic Number = 14
+Atomic Symbol = Si
+Mass Number = 29
+Relative Atomic Mass = 28.976494700(22)
+Isotopic Composition = 0.04685(8)
+Standard Atomic Weight = 28.0855(3)
+Notes = r
+
+Atomic Number = 14
+Atomic Symbol = Si
+Mass Number = 30
+Relative Atomic Mass = 29.97377017(3)
+Isotopic Composition = 0.03092(11)
+Standard Atomic Weight = 28.0855(3)
+Notes = r
+
+Atomic Number = 15
+Atomic Symbol = P
+Mass Number = 31
+Relative Atomic Mass = 30.97376163(20)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 30.973762(2)
+Notes =
+
+Atomic Number = 16
+Atomic Symbol = S
+Mass Number = 32
+Relative Atomic Mass = 31.97207100(15)
+Isotopic Composition = 0.9499(26)
+Standard Atomic Weight = 32.065(5)
+Notes = g,r
+
+Atomic Number = 16
+Atomic Symbol = S
+Mass Number = 33
+Relative Atomic Mass = 32.97145876(15)
+Isotopic Composition = 0.0075(2)
+Standard Atomic Weight = 32.065(5)
+Notes = g,r
+
+Atomic Number = 16
+Atomic Symbol = S
+Mass Number = 34
+Relative Atomic Mass = 33.96786690(12)
+Isotopic Composition = 0.0425(24)
+Standard Atomic Weight = 32.065(5)
+Notes = g,r
+
+Atomic Number = 16
+Atomic Symbol = S
+Mass Number = 36
+Relative Atomic Mass = 35.96708076(20)
+Isotopic Composition = 0.0001(1)
+Standard Atomic Weight = 32.065(5)
+Notes = g,r
+
+Atomic Number = 17
+Atomic Symbol = Cl
+Mass Number = 35
+Relative Atomic Mass = 34.96885268(4)
+Isotopic Composition = 0.7576(10)
+Standard Atomic Weight = 35.453(2)
+Notes = m
+
+Atomic Number = 17
+Atomic Symbol = Cl
+Mass Number = 37
+Relative Atomic Mass = 36.96590259(5)
+Isotopic Composition = 0.2424(10)
+Standard Atomic Weight = 35.453(2)
+Notes = m
+
+Atomic Number = 18
+Atomic Symbol = Ar
+Mass Number = 36
+Relative Atomic Mass = 35.967545106(29)
+Isotopic Composition = 0.003365(30)
+Standard Atomic Weight = 39.948(1)
+Notes = g,r,a
+
+Atomic Number = 18
+Atomic Symbol = Ar
+Mass Number = 38
+Relative Atomic Mass = 37.9627324(4)
+Isotopic Composition = 0.000632(5)
+Standard Atomic Weight = 39.948(1)
+Notes = g,r,a
+
+Atomic Number = 18
+Atomic Symbol = Ar
+Mass Number = 40
+Relative Atomic Mass = 39.9623831225(29)
+Isotopic Composition = 0.996003(30)
+Standard Atomic Weight = 39.948(1)
+Notes = g,r,a
+
+Atomic Number = 19
+Atomic Symbol = K
+Mass Number = 39
+Relative Atomic Mass = 38.96370668(20)
+Isotopic Composition = 0.932581(44)
+Standard Atomic Weight = 39.0983(1)
+Notes = g
+
+Atomic Number = 19
+Atomic Symbol = K
+Mass Number = 40
+Relative Atomic Mass = 39.96399848(21)
+Isotopic Composition = 0.000117(1)
+Standard Atomic Weight = 39.0983(1)
+Notes = g
+
+Atomic Number = 19
+Atomic Symbol = K
+Mass Number = 41
+Relative Atomic Mass = 40.96182576(21)
+Isotopic Composition = 0.067302(44)
+Standard Atomic Weight = 39.0983(1)
+Notes = g
+
+Atomic Number = 20
+Atomic Symbol = Ca
+Mass Number = 40
+Relative Atomic Mass = 39.96259098(22)
+Isotopic Composition = 0.96941(156)
+Standard Atomic Weight = 40.078(4)
+Notes = g,f
+
+Atomic Number = 20
+Atomic Symbol = Ca
+Mass Number = 42
+Relative Atomic Mass = 41.95861801(27)
+Isotopic Composition = 0.00647(23)
+Standard Atomic Weight = 40.078(4)
+Notes = g,f
+
+Atomic Number = 20
+Atomic Symbol = Ca
+Mass Number = 43
+Relative Atomic Mass = 42.9587666(3)
+Isotopic Composition = 0.00135(10)
+Standard Atomic Weight = 40.078(4)
+Notes = g,f
+
+Atomic Number = 20
+Atomic Symbol = Ca
+Mass Number = 44
+Relative Atomic Mass = 43.9554818(4)
+Isotopic Composition = 0.02086(110)
+Standard Atomic Weight = 40.078(4)
+Notes = g,f
+
+Atomic Number = 20
+Atomic Symbol = Ca
+Mass Number = 46
+Relative Atomic Mass = 45.9536926(24)
+Isotopic Composition = 0.00004(3)
+Standard Atomic Weight = 40.078(4)
+Notes = g,f
+
+Atomic Number = 20
+Atomic Symbol = Ca
+Mass Number = 48
+Relative Atomic Mass = 47.952534(4)
+Isotopic Composition = 0.00187(21)
+Standard Atomic Weight = 40.078(4)
+Notes = g,f
+
+Atomic Number = 21
+Atomic Symbol = Sc
+Mass Number = 45
+Relative Atomic Mass = 44.9559119(9)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 44.955912(6)
+Notes =
+
+Atomic Number = 22
+Atomic Symbol = Ti
+Mass Number = 46
+Relative Atomic Mass = 45.9526316(9)
+Isotopic Composition = 0.0825(3)
+Standard Atomic Weight = 47.867(1)
+Notes =
+
+Atomic Number = 22
+Atomic Symbol = Ti
+Mass Number = 47
+Relative Atomic Mass = 46.9517631(9)
+Isotopic Composition = 0.0744(2)
+Standard Atomic Weight = 47.867(1)
+Notes =
+
+Atomic Number = 22
+Atomic Symbol = Ti
+Mass Number = 48
+Relative Atomic Mass = 47.9479463(9)
+Isotopic Composition = 0.7372(3)
+Standard Atomic Weight = 47.867(1)
+Notes =
+
+Atomic Number = 22
+Atomic Symbol = Ti
+Mass Number = 49
+Relative Atomic Mass = 48.9478700(9)
+Isotopic Composition = 0.0541(2)
+Standard Atomic Weight = 47.867(1)
+Notes =
+
+Atomic Number = 22
+Atomic Symbol = Ti
+Mass Number = 50
+Relative Atomic Mass = 49.9447912(9)
+Isotopic Composition = 0.0518(2)
+Standard Atomic Weight = 47.867(1)
+Notes =
+
+Atomic Number = 23
+Atomic Symbol = V
+Mass Number = 50
+Relative Atomic Mass = 49.9471585(11)
+Isotopic Composition = 0.00250(4)
+Standard Atomic Weight = 50.9415(1)
+Notes =
+
+Atomic Number = 23
+Atomic Symbol = V
+Mass Number = 51
+Relative Atomic Mass = 50.9439595(11)
+Isotopic Composition = 0.99750(4)
+Standard Atomic Weight = 50.9415(1)
+Notes =
+
+Atomic Number = 24
+Atomic Symbol = Cr
+Mass Number = 50
+Relative Atomic Mass = 49.9460442(11)
+Isotopic Composition = 0.04345(13)
+Standard Atomic Weight = 51.9961(6)
+Notes =
+
+Atomic Number = 24
+Atomic Symbol = Cr
+Mass Number = 52
+Relative Atomic Mass = 51.9405075(8)
+Isotopic Composition = 0.83789(18)
+Standard Atomic Weight = 51.9961(6)
+Notes =
+
+Atomic Number = 24
+Atomic Symbol = Cr
+Mass Number = 53
+Relative Atomic Mass = 52.9406494(8)
+Isotopic Composition = 0.09501(17)
+Standard Atomic Weight = 51.9961(6)
+Notes =
+
+Atomic Number = 24
+Atomic Symbol = Cr
+Mass Number = 54
+Relative Atomic Mass = 53.9388804(8)
+Isotopic Composition = 0.02365(7)
+Standard Atomic Weight = 51.9961(6)
+Notes =
+
+Atomic Number = 25
+Atomic Symbol = Mn
+Mass Number = 55
+Relative Atomic Mass = 54.9380451(7)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 54.938045(5)
+Notes =
+
+Atomic Number = 26
+Atomic Symbol = Fe
+Mass Number = 54
+Relative Atomic Mass = 53.9396105(7)
+Isotopic Composition = 0.05845(35)
+Standard Atomic Weight = 55.845(2)
+Notes =
+
+Atomic Number = 26
+Atomic Symbol = Fe
+Mass Number = 56
+Relative Atomic Mass = 55.9349375(7)
+Isotopic Composition = 0.91754(36)
+Standard Atomic Weight = 55.845(2)
+Notes =
+
+Atomic Number = 26
+Atomic Symbol = Fe
+Mass Number = 57
+Relative Atomic Mass = 56.9353940(7)
+Isotopic Composition = 0.02119(10)
+Standard Atomic Weight = 55.845(2)
+Notes =
+
+Atomic Number = 26
+Atomic Symbol = Fe
+Mass Number = 58
+Relative Atomic Mass = 57.9332756(8)
+Isotopic Composition = 0.00282(4)
+Standard Atomic Weight = 55.845(2)
+Notes =
+
+Atomic Number = 27
+Atomic Symbol = Co
+Mass Number = 59
+Relative Atomic Mass = 58.9331950(7)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 58.933195(5)
+Notes =
+
+Atomic Number = 28
+Atomic Symbol = Ni
+Mass Number = 58
+Relative Atomic Mass = 57.9353429(7)
+Isotopic Composition = 0.680769(89)
+Standard Atomic Weight = 58.6934(4)
+Notes =
+
+Atomic Number = 28
+Atomic Symbol = Ni
+Mass Number = 60
+Relative Atomic Mass = 59.9307864(7)
+Isotopic Composition = 0.262231(77)
+Standard Atomic Weight = 58.6934(4)
+Notes =
+
+Atomic Number = 28
+Atomic Symbol = Ni
+Mass Number = 61
+Relative Atomic Mass = 60.9310560(7)
+Isotopic Composition = 0.011399(6)
+Standard Atomic Weight = 58.6934(4)
+Notes =
+
+Atomic Number = 28
+Atomic Symbol = Ni
+Mass Number = 62
+Relative Atomic Mass = 61.9283451(6)
+Isotopic Composition = 0.036345(17)
+Standard Atomic Weight = 58.6934(4)
+Notes =
+
+Atomic Number = 28
+Atomic Symbol = Ni
+Mass Number = 64
+Relative Atomic Mass = 63.9279660(7)
+Isotopic Composition = 0.009256(9)
+Standard Atomic Weight = 58.6934(4)
+Notes =
+
+Atomic Number = 29
+Atomic Symbol = Cu
+Mass Number = 63
+Relative Atomic Mass = 62.9295975(6)
+Isotopic Composition = 0.6915(15)
+Standard Atomic Weight = 63.546(3)
+Notes = r
+
+Atomic Number = 29
+Atomic Symbol = Cu
+Mass Number = 65
+Relative Atomic Mass = 64.9277895(7)
+Isotopic Composition = 0.3085(15)
+Standard Atomic Weight = 63.546(3)
+Notes = r
+
+Atomic Number = 30
+Atomic Symbol = Zn
+Mass Number = 64
+Relative Atomic Mass = 63.9291422(7)
+Isotopic Composition = 0.48268(321)
+Standard Atomic Weight = 65.38(2)
+Notes =
+
+Atomic Number = 30
+Atomic Symbol = Zn
+Mass Number = 66
+Relative Atomic Mass = 65.9260334(10)
+Isotopic Composition = 0.27975(77)
+Standard Atomic Weight = 65.38(2)
+Notes =
+
+Atomic Number = 30
+Atomic Symbol = Zn
+Mass Number = 67
+Relative Atomic Mass = 66.9271273(10)
+Isotopic Composition = 0.04102(21)
+Standard Atomic Weight = 65.38(2)
+Notes =
+
+Atomic Number = 30
+Atomic Symbol = Zn
+Mass Number = 68
+Relative Atomic Mass = 67.9248442(10)
+Isotopic Composition = 0.19024(123)
+Standard Atomic Weight = 65.38(2)
+Notes =
+
+Atomic Number = 30
+Atomic Symbol = Zn
+Mass Number = 70
+Relative Atomic Mass = 69.9253193(21)
+Isotopic Composition = 0.00631(9)
+Standard Atomic Weight = 65.38(2)
+Notes =
+
+Atomic Number = 31
+Atomic Symbol = Ga
+Mass Number = 69
+Relative Atomic Mass = 68.9255736(13)
+Isotopic Composition = 0.60108(9)
+Standard Atomic Weight = 69.723(1)
+Notes =
+
+Atomic Number = 31
+Atomic Symbol = Ga
+Mass Number = 71
+Relative Atomic Mass = 70.9247013(11)
+Isotopic Composition = 0.39892(9)
+Standard Atomic Weight = 69.723(1)
+Notes =
+
+Atomic Number = 32
+Atomic Symbol = Ge
+Mass Number = 70
+Relative Atomic Mass = 69.9242474(11)
+Isotopic Composition = 0.2038(18)
+Standard Atomic Weight = 72.64(1)
+Notes =
+
+Atomic Number = 32
+Atomic Symbol = Ge
+Mass Number = 72
+Relative Atomic Mass = 71.9220758(18)
+Isotopic Composition = 0.2731(26)
+Standard Atomic Weight = 72.64(1)
+Notes =
+
+Atomic Number = 32
+Atomic Symbol = Ge
+Mass Number = 73
+Relative Atomic Mass = 72.9234589(18)
+Isotopic Composition = 0.0776(8)
+Standard Atomic Weight = 72.64(1)
+Notes =
+
+Atomic Number = 32
+Atomic Symbol = Ge
+Mass Number = 74
+Relative Atomic Mass = 73.9211778(18)
+Isotopic Composition = 0.3672(15)
+Standard Atomic Weight = 72.64(1)
+Notes =
+
+Atomic Number = 32
+Atomic Symbol = Ge
+Mass Number = 76
+Relative Atomic Mass = 75.9214026(18)
+Isotopic Composition = 0.0783(7)
+Standard Atomic Weight = 72.64(1)
+Notes =
+
+Atomic Number = 33
+Atomic Symbol = As
+Mass Number = 75
+Relative Atomic Mass = 74.9215965(20)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 74.92160(2)
+Notes =
+
+Atomic Number = 34
+Atomic Symbol = Se
+Mass Number = 74
+Relative Atomic Mass = 73.9224764(18)
+Isotopic Composition = 0.0089(4)
+Standard Atomic Weight = 78.96(3)
+Notes =
+
+Atomic Number = 34
+Atomic Symbol = Se
+Mass Number = 76
+Relative Atomic Mass = 75.9192136(18)
+Isotopic Composition = 0.0937(29)
+Standard Atomic Weight = 78.96(3)
+Notes =
+
+Atomic Number = 34
+Atomic Symbol = Se
+Mass Number = 77
+Relative Atomic Mass = 76.9199140(18)
+Isotopic Composition = 0.0763(16)
+Standard Atomic Weight = 78.96(3)
+Notes =
+
+Atomic Number = 34
+Atomic Symbol = Se
+Mass Number = 78
+Relative Atomic Mass = 77.9173091(18)
+Isotopic Composition = 0.2377(28)
+Standard Atomic Weight = 78.96(3)
+Notes =
+
+Atomic Number = 34
+Atomic Symbol = Se
+Mass Number = 80
+Relative Atomic Mass = 79.9165213(21)
+Isotopic Composition = 0.4961(41)
+Standard Atomic Weight = 78.96(3)
+Notes =
+
+Atomic Number = 34
+Atomic Symbol = Se
+Mass Number = 82
+Relative Atomic Mass = 81.9166994(22)
+Isotopic Composition = 0.0873(22)
+Standard Atomic Weight = 78.96(3)
+Notes =
+
+Atomic Number = 35
+Atomic Symbol = Br
+Mass Number = 79
+Relative Atomic Mass = 78.9183371(22)
+Isotopic Composition = 0.5069(7)
+Standard Atomic Weight = 79.904(1)
+Notes =
+
+Atomic Number = 35
+Atomic Symbol = Br
+Mass Number = 81
+Relative Atomic Mass = 80.9162906(21)
+Isotopic Composition = 0.4931(7)
+Standard Atomic Weight = 79.904(1)
+Notes =
+
+Atomic Number = 36
+Atomic Symbol = Kr
+Mass Number = 78
+Relative Atomic Mass = 77.9203648(12)
+Isotopic Composition = 0.00355(3)
+Standard Atomic Weight = 83.798(2)
+Notes = g,m,a
+
+Atomic Number = 36
+Atomic Symbol = Kr
+Mass Number = 80
+Relative Atomic Mass = 79.9163790(16)
+Isotopic Composition = 0.02286(10)
+Standard Atomic Weight = 83.798(2)
+Notes = g,m,a
+
+Atomic Number = 36
+Atomic Symbol = Kr
+Mass Number = 82
+Relative Atomic Mass = 81.9134836(19)
+Isotopic Composition = 0.11593(31)
+Standard Atomic Weight = 83.798(2)
+Notes = g,m,a
+
+Atomic Number = 36
+Atomic Symbol = Kr
+Mass Number = 83
+Relative Atomic Mass = 82.914136(3)
+Isotopic Composition = 0.11500(19)
+Standard Atomic Weight = 83.798(2)
+Notes = g,m,a
+
+Atomic Number = 36
+Atomic Symbol = Kr
+Mass Number = 84
+Relative Atomic Mass = 83.911507(3)
+Isotopic Composition = 0.56987(15)
+Standard Atomic Weight = 83.798(2)
+Notes = g,m,a
+
+Atomic Number = 36
+Atomic Symbol = Kr
+Mass Number = 86
+Relative Atomic Mass = 85.91061073(11)
+Isotopic Composition = 0.17279(41)
+Standard Atomic Weight = 83.798(2)
+Notes = g,m,a
+
+Atomic Number = 37
+Atomic Symbol = Rb
+Mass Number = 85
+Relative Atomic Mass = 84.911789738(12)
+Isotopic Composition = 0.7217(2)
+Standard Atomic Weight = 85.4678(3)
+Notes = g
+
+Atomic Number = 37
+Atomic Symbol = Rb
+Mass Number = 87
+Relative Atomic Mass = 86.909180527(13)
+Isotopic Composition = 0.2783(2)
+Standard Atomic Weight = 85.4678(3)
+Notes = g
+
+Atomic Number = 38
+Atomic Symbol = Sr
+Mass Number = 84
+Relative Atomic Mass = 83.913425(3)
+Isotopic Composition = 0.0056(1)
+Standard Atomic Weight = 87.62(1)
+Notes = g,r,f
+
+Atomic Number = 38
+Atomic Symbol = Sr
+Mass Number = 86
+Relative Atomic Mass = 85.9092602(12)
+Isotopic Composition = 0.0986(1)
+Standard Atomic Weight = 87.62(1)
+Notes = g,r,f
+
+Atomic Number = 38
+Atomic Symbol = Sr
+Mass Number = 87
+Relative Atomic Mass = 86.9088771(12)
+Isotopic Composition = 0.0700(1)
+Standard Atomic Weight = 87.62(1)
+Notes = g,r,f
+
+Atomic Number = 38
+Atomic Symbol = Sr
+Mass Number = 88
+Relative Atomic Mass = 87.9056121(12)
+Isotopic Composition = 0.8258(1)
+Standard Atomic Weight = 87.62(1)
+Notes = g,r,f
+
+Atomic Number = 39
+Atomic Symbol = Y
+Mass Number = 89
+Relative Atomic Mass = 88.9058483(27)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 88.90585(2)
+Notes =
+
+Atomic Number = 40
+Atomic Symbol = Zr
+Mass Number = 90
+Relative Atomic Mass = 89.9047044(25)
+Isotopic Composition = 0.5145(40)
+Standard Atomic Weight = 91.224(2)
+Notes = g
+
+Atomic Number = 40
+Atomic Symbol = Zr
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+Relative Atomic Mass = 90.9056458(25)
+Isotopic Composition = 0.1122(5)
+Standard Atomic Weight = 91.224(2)
+Notes = g
+
+Atomic Number = 40
+Atomic Symbol = Zr
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+Relative Atomic Mass = 91.9050408(25)
+Isotopic Composition = 0.1715(8)
+Standard Atomic Weight = 91.224(2)
+Notes = g
+
+Atomic Number = 40
+Atomic Symbol = Zr
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+Relative Atomic Mass = 93.9063152(26)
+Isotopic Composition = 0.1738(28)
+Standard Atomic Weight = 91.224(2)
+Notes = g
+
+Atomic Number = 40
+Atomic Symbol = Zr
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+Relative Atomic Mass = 95.9082734(30)
+Isotopic Composition = 0.0280(9)
+Standard Atomic Weight = 91.224(2)
+Notes = g
+
+Atomic Number = 41
+Atomic Symbol = Nb
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+Relative Atomic Mass = 92.9063781(26)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 92.90638(2)
+Notes =
+
+Atomic Number = 42
+Atomic Symbol = Mo
+Mass Number = 92
+Relative Atomic Mass = 91.906811(4)
+Isotopic Composition = 0.1477(31)
+Standard Atomic Weight = 95.96(2)
+Notes = g
+
+Atomic Number = 42
+Atomic Symbol = Mo
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+Relative Atomic Mass = 93.9050883(21)
+Isotopic Composition = 0.0923(10)
+Standard Atomic Weight = 95.96(2)
+Notes = g
+
+Atomic Number = 42
+Atomic Symbol = Mo
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+Isotopic Composition = 0.1590(9)
+Standard Atomic Weight = 95.96(2)
+Notes = g
+
+Atomic Number = 42
+Atomic Symbol = Mo
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+Relative Atomic Mass = 95.9046795(21)
+Isotopic Composition = 0.1668(1)
+Standard Atomic Weight = 95.96(2)
+Notes = g
+
+Atomic Number = 42
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+Isotopic Composition = 0.0956(5)
+Standard Atomic Weight = 95.96(2)
+Notes = g
+
+Atomic Number = 42
+Atomic Symbol = Mo
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+Isotopic Composition = 0.2419(26)
+Standard Atomic Weight = 95.96(2)
+Notes = g
+
+Atomic Number = 42
+Atomic Symbol = Mo
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+Isotopic Composition = 0.0967(20)
+Standard Atomic Weight = 95.96(2)
+Notes = g
+
+Atomic Number = 43
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+Isotopic Composition =
+Standard Atomic Weight = [98]
+Notes =
+
+Atomic Number = 43
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+Isotopic Composition =
+Standard Atomic Weight = [98]
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+
+Atomic Number = 43
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+Standard Atomic Weight = [98]
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+
+Atomic Number = 44
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+Isotopic Composition = 0.0554(14)
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+Notes = g
+
+Atomic Number = 44
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+Isotopic Composition = 0.0187(3)
+Standard Atomic Weight = 101.07(2)
+Notes = g
+
+Atomic Number = 44
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+Isotopic Composition = 0.1276(14)
+Standard Atomic Weight = 101.07(2)
+Notes = g
+
+Atomic Number = 44
+Atomic Symbol = Ru
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+Isotopic Composition = 0.1260(7)
+Standard Atomic Weight = 101.07(2)
+Notes = g
+
+Atomic Number = 44
+Atomic Symbol = Ru
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+Isotopic Composition = 0.1706(2)
+Standard Atomic Weight = 101.07(2)
+Notes = g
+
+Atomic Number = 44
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+Isotopic Composition = 0.3155(14)
+Standard Atomic Weight = 101.07(2)
+Notes = g
+
+Atomic Number = 44
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+Isotopic Composition = 0.1862(27)
+Standard Atomic Weight = 101.07(2)
+Notes = g
+
+Atomic Number = 45
+Atomic Symbol = Rh
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+Isotopic Composition = 1.0000
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+Notes =
+
+Atomic Number = 46
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+Isotopic Composition = 0.0102(1)
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+Notes = g
+
+Atomic Number = 46
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+Isotopic Composition = 0.1114(8)
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+Notes = g
+
+Atomic Number = 46
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+Isotopic Composition = 0.2233(8)
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+Notes = g
+
+Atomic Number = 46
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+Isotopic Composition = 0.2733(3)
+Standard Atomic Weight = 106.42(1)
+Notes = g
+
+Atomic Number = 46
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+Isotopic Composition = 0.2646(9)
+Standard Atomic Weight = 106.42(1)
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+
+Atomic Number = 46
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+Isotopic Composition = 0.1172(9)
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+
+Atomic Number = 47
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+Isotopic Composition = 0.51839(8)
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+Notes = g
+
+Atomic Number = 47
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+Isotopic Composition = 0.48161(8)
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+
+Atomic Number = 48
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+Isotopic Composition = 0.0125(6)
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+
+Atomic Number = 48
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+Isotopic Composition = 0.0089(3)
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+Notes = g
+
+Atomic Number = 48
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+Isotopic Composition = 0.1249(18)
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+Notes = g
+
+Atomic Number = 48
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+Isotopic Composition = 0.1280(12)
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+Notes = g
+
+Atomic Number = 48
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+Isotopic Composition = 0.2413(21)
+Standard Atomic Weight = 112.411(8)
+Notes = g
+
+Atomic Number = 48
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+Isotopic Composition = 0.1222(12)
+Standard Atomic Weight = 112.411(8)
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+
+Atomic Number = 48
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+Isotopic Composition = 0.2873(42)
+Standard Atomic Weight = 112.411(8)
+Notes = g
+
+Atomic Number = 48
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+Isotopic Composition = 0.0749(18)
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+
+Atomic Number = 49
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+Isotopic Composition = 0.0429(5)
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+
+Atomic Number = 49
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+Isotopic Composition = 0.9571(5)
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+
+Atomic Number = 50
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+
+Atomic Number = 50
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+Isotopic Composition = 0.0066(1)
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+
+Atomic Number = 50
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+Isotopic Composition = 0.0034(1)
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+Notes = g,e
+
+Atomic Number = 50
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+Isotopic Composition = 0.1454(9)
+Standard Atomic Weight = 118.710(7)
+Notes = g,e
+
+Atomic Number = 50
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+Isotopic Composition = 0.0768(7)
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+Notes = g,e
+
+Atomic Number = 50
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+Isotopic Composition = 0.2422(9)
+Standard Atomic Weight = 118.710(7)
+Notes = g,e
+
+Atomic Number = 50
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+Isotopic Composition = 0.0859(4)
+Standard Atomic Weight = 118.710(7)
+Notes = g,e
+
+Atomic Number = 50
+Atomic Symbol = Sn
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+Isotopic Composition = 0.3258(9)
+Standard Atomic Weight = 118.710(7)
+Notes = g,e
+
+Atomic Number = 50
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+Isotopic Composition = 0.0463(3)
+Standard Atomic Weight = 118.710(7)
+Notes = g,e
+
+Atomic Number = 50
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+Standard Atomic Weight = 118.710(7)
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+
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+Isotopic Composition = 0.5721(5)
+Standard Atomic Weight = 121.760(1)
+Notes = g
+
+Atomic Number = 51
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+Relative Atomic Mass = 122.9042140(22)
+Isotopic Composition = 0.4279(5)
+Standard Atomic Weight = 121.760(1)
+Notes = g
+
+Atomic Number = 52
+Atomic Symbol = Te
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+Isotopic Composition = 0.0009(1)
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+Notes = g,h
+
+Atomic Number = 52
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+Isotopic Composition = 0.0255(12)
+Standard Atomic Weight = 127.60(3)
+Notes = g,h
+
+Atomic Number = 52
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+Isotopic Composition = 0.0089(3)
+Standard Atomic Weight = 127.60(3)
+Notes = g,h
+
+Atomic Number = 52
+Atomic Symbol = Te
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+Isotopic Composition = 0.0474(14)
+Standard Atomic Weight = 127.60(3)
+Notes = g,h
+
+Atomic Number = 52
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+Relative Atomic Mass = 124.9044307(16)
+Isotopic Composition = 0.0707(15)
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+Notes = g,h
+
+Atomic Number = 52
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+Isotopic Composition = 0.1884(25)
+Standard Atomic Weight = 127.60(3)
+Notes = g,h
+
+Atomic Number = 52
+Atomic Symbol = Te
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+Isotopic Composition = 0.3174(8)
+Standard Atomic Weight = 127.60(3)
+Notes = g,h
+
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+Isotopic Composition = 0.3408(62)
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+
+Atomic Number = 53
+Atomic Symbol = I
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+Isotopic Composition = 1.0000
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+
+Atomic Number = 54
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+Isotopic Composition = 0.000952(3)
+Standard Atomic Weight = 131.293(6)
+Notes = g,m,a
+
+Atomic Number = 54
+Atomic Symbol = Xe
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+Relative Atomic Mass = 125.904274(7)
+Isotopic Composition = 0.000890(2)
+Standard Atomic Weight = 131.293(6)
+Notes = g,m,a
+
+Atomic Number = 54
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+Isotopic Composition = 0.019102(8)
+Standard Atomic Weight = 131.293(6)
+Notes = g,m,a
+
+Atomic Number = 54
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+Isotopic Composition = 0.264006(82)
+Standard Atomic Weight = 131.293(6)
+Notes = g,m,a
+
+Atomic Number = 54
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+Relative Atomic Mass = 129.9035080(8)
+Isotopic Composition = 0.040710(13)
+Standard Atomic Weight = 131.293(6)
+Notes = g,m,a
+
+Atomic Number = 54
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+Isotopic Composition = 0.212324(30)
+Standard Atomic Weight = 131.293(6)
+Notes = g,m,a
+
+Atomic Number = 54
+Atomic Symbol = Xe
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+Isotopic Composition = 0.269086(33)
+Standard Atomic Weight = 131.293(6)
+Notes = g,m,a
+
+Atomic Number = 54
+Atomic Symbol = Xe
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+Relative Atomic Mass = 133.9053945(9)
+Isotopic Composition = 0.104357(21)
+Standard Atomic Weight = 131.293(6)
+Notes = g,m,a
+
+Atomic Number = 54
+Atomic Symbol = Xe
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+Relative Atomic Mass = 135.907219(8)
+Isotopic Composition = 0.088573(44)
+Standard Atomic Weight = 131.293(6)
+Notes = g,m,a
+
+Atomic Number = 55
+Atomic Symbol = Cs
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+Relative Atomic Mass = 132.905451933(24)
+Isotopic Composition = 1.0000
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+Notes =
+
+Atomic Number = 56
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+Relative Atomic Mass = 129.9063208(30)
+Isotopic Composition = 0.00106(1)
+Standard Atomic Weight = 137.327(7)
+Notes =
+
+Atomic Number = 56
+Atomic Symbol = Ba
+Mass Number = 132
+Relative Atomic Mass = 131.9050613(11)
+Isotopic Composition = 0.00101(1)
+Standard Atomic Weight = 137.327(7)
+Notes =
+
+Atomic Number = 56
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+Mass Number = 134
+Relative Atomic Mass = 133.9045084(4)
+Isotopic Composition = 0.02417(18)
+Standard Atomic Weight = 137.327(7)
+Notes =
+
+Atomic Number = 56
+Atomic Symbol = Ba
+Mass Number = 135
+Relative Atomic Mass = 134.9056886(4)
+Isotopic Composition = 0.06592(12)
+Standard Atomic Weight = 137.327(7)
+Notes =
+
+Atomic Number = 56
+Atomic Symbol = Ba
+Mass Number = 136
+Relative Atomic Mass = 135.9045759(4)
+Isotopic Composition = 0.07854(24)
+Standard Atomic Weight = 137.327(7)
+Notes =
+
+Atomic Number = 56
+Atomic Symbol = Ba
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+Relative Atomic Mass = 136.9058274(5)
+Isotopic Composition = 0.11232(24)
+Standard Atomic Weight = 137.327(7)
+Notes =
+
+Atomic Number = 56
+Atomic Symbol = Ba
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+Relative Atomic Mass = 137.9052472(5)
+Isotopic Composition = 0.71698(42)
+Standard Atomic Weight = 137.327(7)
+Notes =
+
+Atomic Number = 57
+Atomic Symbol = La
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+Relative Atomic Mass = 137.907112(4)
+Isotopic Composition = 0.00090(1)
+Standard Atomic Weight = 138.90547(7)
+Notes = g
+
+Atomic Number = 57
+Atomic Symbol = La
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+Relative Atomic Mass = 138.9063533(26)
+Isotopic Composition = 0.99910(1)
+Standard Atomic Weight = 138.90547(7)
+Notes = g
+
+Atomic Number = 58
+Atomic Symbol = Ce
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+Relative Atomic Mass = 135.907172(14)
+Isotopic Composition = 0.00185(2)
+Standard Atomic Weight = 140.116(1)
+Notes = g,f
+
+Atomic Number = 58
+Atomic Symbol = Ce
+Mass Number = 138
+Relative Atomic Mass = 137.905991(11)
+Isotopic Composition = 0.00251(2)
+Standard Atomic Weight = 140.116(1)
+Notes = g,f
+
+Atomic Number = 58
+Atomic Symbol = Ce
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+Relative Atomic Mass = 139.9054387(26)
+Isotopic Composition = 0.88450(51)
+Standard Atomic Weight = 140.116(1)
+Notes = g,f
+
+Atomic Number = 58
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+Relative Atomic Mass = 141.909244(3)
+Isotopic Composition = 0.11114(51)
+Standard Atomic Weight = 140.116(1)
+Notes = g,f
+
+Atomic Number = 59
+Atomic Symbol = Pr
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+Relative Atomic Mass = 140.9076528(26)
+Isotopic Composition = 1.0000
+Standard Atomic Weight = 140.90765(2)
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+
+Atomic Number = 60
+Atomic Symbol = Nd
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+Relative Atomic Mass = 141.9077233(25)
+Isotopic Composition = 0.272(5)
+Standard Atomic Weight = 144.242(3)
+Notes = g,f
+
+Atomic Number = 60
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+Relative Atomic Mass = 142.9098143(25)
+Isotopic Composition = 0.122(2)
+Standard Atomic Weight = 144.242(3)
+Notes = g,f
+
+Atomic Number = 60
+Atomic Symbol = Nd
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+Relative Atomic Mass = 143.9100873(25)
+Isotopic Composition = 0.238(3)
+Standard Atomic Weight = 144.242(3)
+Notes = g,f
+
+Atomic Number = 60
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+Relative Atomic Mass = 144.9125736(25)
+Isotopic Composition = 0.083(1)
+Standard Atomic Weight = 144.242(3)
+Notes = g,f
+
+Atomic Number = 60
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+Relative Atomic Mass = 145.9131169(25)
+Isotopic Composition = 0.172(3)
+Standard Atomic Weight = 144.242(3)
+Notes = g,f
+
+Atomic Number = 60
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+Relative Atomic Mass = 147.916893(3)
+Isotopic Composition = 0.057(1)
+Standard Atomic Weight = 144.242(3)
+Notes = g,f
+
+Atomic Number = 60
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+Relative Atomic Mass = 149.920891(3)
+Isotopic Composition = 0.056(2)
+Standard Atomic Weight = 144.242(3)
+Notes = g,f
+
+Atomic Number = 61
+Atomic Symbol = Pm
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+Relative Atomic Mass = 144.912749(3)
+Isotopic Composition =
+Standard Atomic Weight = [145]
+Notes =
+
+Atomic Number = 61
+Atomic Symbol = Pm
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+Relative Atomic Mass = 146.9151385(26)
+Isotopic Composition =
+Standard Atomic Weight = [145]
+Notes =
+
+Atomic Number = 62
+Atomic Symbol = Sm
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+Relative Atomic Mass = 143.911999(3)
+Isotopic Composition = 0.0307(7)
+Standard Atomic Weight = 150.36(2)
+Notes = g
+
+Atomic Number = 62
+Atomic Symbol = Sm
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+Relative Atomic Mass = 146.9148979(26)
+Isotopic Composition = 0.1499(18)
+Standard Atomic Weight = 150.36(2)
+Notes = g
+
+Atomic Number = 62
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+Relative Atomic Mass = 147.9148227(26)
+Isotopic Composition = 0.1124(10)
+Standard Atomic Weight = 150.36(2)
+Notes = g
+
+Atomic Number = 62
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+Relative Atomic Mass = 148.9171847(26)
+Isotopic Composition = 0.1382(7)
+Standard Atomic Weight = 150.36(2)
+Notes = g
+
+Atomic Number = 62
+Atomic Symbol = Sm
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+Relative Atomic Mass = 149.9172755(26)
+Isotopic Composition = 0.0738(1)
+Standard Atomic Weight = 150.36(2)
+Notes = g
+
+Atomic Number = 62
+Atomic Symbol = Sm
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+Relative Atomic Mass = 151.9197324(27)
+Isotopic Composition = 0.2675(16)
+Standard Atomic Weight = 150.36(2)
+Notes = g
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+Atomic Number = 62
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+Relative Atomic Mass = 153.9222093(27)
+Isotopic Composition = 0.2275(29)
+Standard Atomic Weight = 150.36(2)
+Notes = g
+
+Atomic Number = 63
+Atomic Symbol = Eu
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+Relative Atomic Mass = 150.9198502(26)
+Isotopic Composition = 0.4781(6)
+Standard Atomic Weight = 151.964(1)
+Notes = g
+
+Atomic Number = 63
+Atomic Symbol = Eu
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+Relative Atomic Mass = 152.9212303(26)
+Isotopic Composition = 0.5219(6)
+Standard Atomic Weight = 151.964(1)
+Notes = g
+
+Atomic Number = 64
+Atomic Symbol = Gd
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+Relative Atomic Mass = 151.9197910(27)
+Isotopic Composition = 0.0020(1)
+Standard Atomic Weight = 157.25(3)
+Notes = g
+
+Atomic Number = 64
+Atomic Symbol = Gd
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+Relative Atomic Mass = 153.9208656(27)
+Isotopic Composition = 0.0218(3)
+Standard Atomic Weight = 157.25(3)
+Notes = g
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+
+Atomic Number = 64
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+
+Atomic Number = 64
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+
+Atomic Number = 64
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+
+Atomic Number = 64
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+Atomic Number = 65
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+
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+
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+Atomic Symbol = Cm
+Mass Number = 248
+Relative Atomic Mass = 248.072349(5)
+Isotopic Composition =
+Standard Atomic Weight = [247]
+Notes =
+
+Atomic Number = 97
+Atomic Symbol = Bk
+Mass Number = 247
+Relative Atomic Mass = 247.070307(6)
+Isotopic Composition =
+Standard Atomic Weight = [247]
+Notes =
+
+Atomic Number = 97
+Atomic Symbol = Bk
+Mass Number = 249
+Relative Atomic Mass = 249.0749867(28)
+Isotopic Composition =
+Standard Atomic Weight = [247]
+Notes =
+
+Atomic Number = 98
+Atomic Symbol = Cf
+Mass Number = 249
+Relative Atomic Mass = 249.0748535(24)
+Isotopic Composition =
+Standard Atomic Weight = [251]
+Notes =
+
+Atomic Number = 98
+Atomic Symbol = Cf
+Mass Number = 250
+Relative Atomic Mass = 250.0764061(22)
+Isotopic Composition =
+Standard Atomic Weight = [251]
+Notes =
+
+Atomic Number = 98
+Atomic Symbol = Cf
+Mass Number = 251
+Relative Atomic Mass = 251.079587(5)
+Isotopic Composition =
+Standard Atomic Weight = [251]
+Notes =
+
+Atomic Number = 98
+Atomic Symbol = Cf
+Mass Number = 252
+Relative Atomic Mass = 252.081626(5)
+Isotopic Composition =
+Standard Atomic Weight = [251]
+Notes =
+
+Atomic Number = 99
+Atomic Symbol = Es
+Mass Number = 252
+Relative Atomic Mass = 252.082980(50)
+Isotopic Composition =
+Standard Atomic Weight = [252]
+Notes =
+
+Atomic Number = 100
+Atomic Symbol = Fm
+Mass Number = 257
+Relative Atomic Mass = 257.095105(7)
+Isotopic Composition =
+Standard Atomic Weight = [257]
+Notes =
+
+Atomic Number = 101
+Atomic Symbol = Md
+Mass Number = 258
+Relative Atomic Mass = 258.098431(5)
+Isotopic Composition =
+Standard Atomic Weight = [258]
+Notes =
+
+Atomic Number = 101
+Atomic Symbol = Md
+Mass Number = 260
+Relative Atomic Mass = 260.10365(34)#
+Isotopic Composition =
+Standard Atomic Weight = [258]
+Notes =
+
+Atomic Number = 102
+Atomic Symbol = No
+Mass Number = 259
+Relative Atomic Mass = 259.10103(11)#
+Isotopic Composition =
+Standard Atomic Weight = [259]
+Notes =
+
+Atomic Number = 103
+Atomic Symbol = Lr
+Mass Number = 262
+Relative Atomic Mass = 262.10963(22)#
+Isotopic Composition =
+Standard Atomic Weight = [262]
+Notes =
+
+Atomic Number = 104
+Atomic Symbol = Rf
+Mass Number = 265
+Relative Atomic Mass = 265.11670(46)#
+Isotopic Composition =
+Standard Atomic Weight = [265]
+Notes =
+
+Atomic Number = 105
+Atomic Symbol = Db
+Mass Number = 268
+Relative Atomic Mass = 268.12545(57)#
+Isotopic Composition =
+Standard Atomic Weight = [268]
+Notes =
+
+Atomic Number = 106
+Atomic Symbol = Sg
+Mass Number = 271
+Relative Atomic Mass = 271.13347(70)#
+Isotopic Composition =
+Standard Atomic Weight = [271]
+Notes =
+
+Atomic Number = 107
+Atomic Symbol = Bh
+Mass Number = 272
+Relative Atomic Mass = 272.13803(65)#
+Isotopic Composition =
+Standard Atomic Weight = [272]
+Notes =
+
+Atomic Number = 108
+Atomic Symbol = Hs
+Mass Number = 270
+Relative Atomic Mass = 270.13465(31)#
+Isotopic Composition =
+Standard Atomic Weight = [270]
+Notes =
+
+Atomic Number = 109
+Atomic Symbol = Mt
+Mass Number = 276
+Relative Atomic Mass = 276.15116(73)#
+Isotopic Composition =
+Standard Atomic Weight = [276]
+Notes =
+
+Atomic Number = 110
+Atomic Symbol = Ds
+Mass Number = 281
+Relative Atomic Mass = 281.16206(78)#
+Isotopic Composition =
+Standard Atomic Weight = [281]
+Notes =
+
+Atomic Number = 111
+Atomic Symbol = Rg
+Mass Number = 280
+Relative Atomic Mass = 280.16447(80)#
+Isotopic Composition =
+Standard Atomic Weight = [280]
+Notes =
+
+Atomic Number = 112
+Atomic Symbol = Cn
+Mass Number = 285
+Relative Atomic Mass = 285.17411(78)#
+Isotopic Composition =
+Standard Atomic Weight = [285]
+Notes =
+
+Atomic Number = 113
+Atomic Symbol = Uut
+Mass Number = 284
+Relative Atomic Mass = 284.17808(86)#
+Isotopic Composition =
+Standard Atomic Weight = [284]
+Notes =
+
+Atomic Number = 114
+Atomic Symbol = Uuq
+Mass Number = 289
+Relative Atomic Mass = 289.18728(79)#
+Isotopic Composition =
+Standard Atomic Weight = [289]
+Notes =
+
+Atomic Number = 115
+Atomic Symbol = Uup
+Mass Number = 288
+Relative Atomic Mass = 288.19249(92)#
+Isotopic Composition =
+Standard Atomic Weight = [288]
+Notes =
+
+Atomic Number = 116
+Atomic Symbol = Uuh
+Mass Number = 293
+Relative Atomic Mass =
+Isotopic Composition =
+Standard Atomic Weight = [293]
+Notes =
+
+Atomic Number = 117
+Atomic Symbol = Uus
+Mass Number = 292
+Relative Atomic Mass = 292.20755(101)#
+Isotopic Composition =
+Standard Atomic Weight = [292]
+Notes =
+
+Atomic Number = 118
+Atomic Symbol = Uuo
+Mass Number = 294
+Relative Atomic Mass =
+Isotopic Composition =
+Standard Atomic Weight = [294]
+Notes =
diff --git a/xrayutilities/materials/database.py b/xrayutilities/materials/database.py
index 99ebedc..3be855e 100644
--- a/xrayutilities/materials/database.py
+++ b/xrayutilities/materials/database.py
@@ -28,17 +28,18 @@ import re
class DataBase(object):
- def __init__(self,fname):
+
+ def __init__(self, fname):
self.fname = fname
- self.h5file = None #HDF5 file object holding the database
- self.h5group = None #Group pointing to the actual element
+ self.h5file = None # HDF5 file object holding the database
+ self.h5group = None # Group pointing to the actual element
self.f0_params = None
self.f1_en = None
- self.f1 = None
+ self.f1 = None
self.f2_en = None
- self.f2 = None
+ self.f2 = None
- def Create(self,dbname,dbdesc):
+ def Create(self, dbname, dbdesc):
"""
Creates a new database. If the database file already exists
its content is delete.
@@ -47,131 +48,129 @@ class DataBase(object):
dbname .............. name of the database
dbdesc .............. a short description of the database
"""
- if self.h5file!=None:
- print("database already opened - close first to create new database")
+ if self.h5file is not None:
+ print("database already opened - "
+ "close first to create new database")
return None
- #tryp to open the database file
+ # tryp to open the database file
try:
- self.h5file = tables.openFile(self.fname,mode="w")
+ self.h5file = tables.openFile(self.fname, mode="w")
except:
- print("cannot create database file %s!" %(self.fname))
+ print("cannot create database file %s!" % (self.fname))
return None
- #set attributes to the root group with database name and
- #description
- self.h5file.setNodeAttr("/","DBName",dbname)
- self.h5file.setNodeAttr("/","DBDesc",dbdesc)
-
+ # set attributes to the root group with database name and
+ # description
+ self.h5file.setNodeAttr("/", "DBName", dbname)
+ self.h5file.setNodeAttr("/", "DBDesc", dbdesc)
- def Open(self,mode="r"):
+ def Open(self, mode="r"):
"""
Open an existing database file.
"""
- if self.h5file!=None:
- print("database already opened - close first to open new database!")
+ if self.h5file is not None:
+ print("database already opened - "
+ "close first to open new database!")
return None
try:
- self.h5file = tables.openFile(self.fname,mode=mode)
+ self.h5file = tables.openFile(self.fname, mode=mode)
except:
- print("cannot open database file %s!" %(self.fname))
+ print("cannot open database file %s!" % (self.fname))
return None
def Close(self):
"""
Close an opend database file.
"""
- if self.h5file == None:
+ if self.h5file is None:
print("no database file opened!")
return None
self.h5file.close()
self.h5file = None
- def CreateMaterial(self,name,description):
+ def CreateMaterial(self, name, description):
"""
- This method creates a new material. If the material group already exists
- the procedure is aborted.
+ This method creates a new material. If the material group already
+ exists the procedure is aborted.
required input arguments:
- name ................... a string with the name of the material
- description ............ a string with a description of the material
+ name .............. a string with the name of the material
+ description ....... a string with a description of the material
"""
- if self.h5file == None:
+ if self.h5file is None:
print("no database file opened!")
return None
try:
- g = self.getNode("/",name)
- #if this operation succeeds the material node already exists and
- #a warning message is printed
+ g = self.getNode("/", name)
+ # if this operation succeeds the material node already exists and
+ # a warning message is printed
print("material node already exists")
return None
except:
pass
- g = self.h5file.createGroup("/",name,title=description)
+ g = self.h5file.createGroup("/", name, title=description)
- def SetWeight(self,weight):
+ def SetWeight(self, weight):
"""
Save weight of the element as float
required input argument:
weight .......... atomic standard weight of the element (float)
"""
- if not isinstance(weight,float):
+ if not isinstance(weight, float):
raise TypeError("weight parameter must be a float!")
self.h5group._v_attrs.atomic_standard_weight = weight
self.h5file.flush()
- #print(self.h5group)
- def SetF0(self,parameters):
+ def SetF0(self, parameters):
"""
Save f0 fit parameters for the set material. The fit parameters
are stored in the following order:
c,a1,b1,.......,a4,b4
required input argument:
- parameters ............... list or numpy array with the fit parameters
+ parameters ........ list or numpy array with the fit parameters
"""
- if isinstance(parameters,list):
- p = numpy.array(parameters,dtype=numpy.float32)
- elif isinstance(parameters,numpy.ndarray):
+ if isinstance(parameters, list):
+ p = numpy.array(parameters, dtype=numpy.float32)
+ elif isinstance(parameters, numpy.ndarray):
p = parameters.astype(numpy.float32)
else:
- raise TypeError("f0 fit parameters must be a list or a numpy array!")
+ raise TypeError("f0 fit parameters must be a "
+ "list or a numpy array!")
try:
- self.h5file.removeNode(self.h5group,"f0")
+ self.h5file.removeNode(self.h5group, "f0")
except:
pass
- a = tables.Float32Atom()
- c = self.h5file.createCArray(self.h5group,"f0",a,[len(p)],title="f0 fit parameters")
-
- c[...] = p
+ c = self.h5file.createArray(self.h5group, "f0", p, "f0 fit parameters")
self.h5file.flush()
- def SetF1(self,en,f1):
+ def SetF1(self, en, f1):
"""
Set f1 tabels values for the active material.
required input arguments:
- en ...................... list or numpy array with energy in (eV)
- f1 ...................... list or numpy array with f1 values
+ en ................ list or numpy array with energy in (eV)
+ f1 ................ list or numpy array with f1 values
"""
- if isinstance(en,list):
- end = numpy.array(en,dtype=numpy.float32)
- elif isinstance(en,numpy.ndarray):
+ if isinstance(en, list):
+ end = numpy.array(en, dtype=numpy.float32)
+ elif isinstance(en, numpy.ndarray):
end = en.astype(numpy.float32)
else:
raise TypeError("energy values must be a list or a numpy array!")
- if isinstance(f1,list):
- f1d = numpy.array(f1,dtype=numpy.float32)
- elif isinstance(f1,numpy.ndarray):
+ if isinstance(f1, list):
+ f1d = numpy.array(f1, dtype=numpy.float32)
+ elif isinstance(f1, numpy.ndarray):
f1d = f1.astype(numpy.float32)
else:
raise TypeError("f1 values must be a list or a numpy array!")
@@ -179,41 +178,40 @@ class DataBase(object):
a = tables.Float32Atom()
try:
- self.h5file.removeNode(self.h5group,"en_f1")
+ self.h5file.removeNode(self.h5group, "en_f1")
except:
pass
try:
- self.h5file.removeNode(self.h5group,"f1")
+ self.h5file.removeNode(self.h5group, "f1")
except:
pass
- c = self.h5file.createCArray(self.h5group,"en_f1",a,end.shape,"f1 energy scale in (eV)")
- c[...] = end
+ c = self.h5file.createArray(self.h5group, "en_f1",
+ end, "f1 energy scale in (eV)")
self.h5file.flush()
- c = self.h5file.createCArray(self.h5group,"f1",a,f1d.shape,"f1 data")
- c[...] = f1d
+ c = self.h5file.createArray(self.h5group, "f1", f1d, "f1 data")
self.h5file.flush()
- def SetF2(self,en,f2):
+ def SetF2(self, en, f2):
"""
Set f2 tabels values for the active material.
required input arguments:
- en ...................... list or numpy array with energy in (eV)
- f2 ...................... list or numpy array with f2 values
+ en ................ list or numpy array with energy in (eV)
+ f2 ................ list or numpy array with f2 values
"""
- if isinstance(en,list):
- end = numpy.array(en,dtype=numpy.float32)
- elif isinstance(en,numpy.ndarray):
+ if isinstance(en, list):
+ end = numpy.array(en, dtype=numpy.float32)
+ elif isinstance(en, numpy.ndarray):
end = en.astype(numpy.float32)
else:
raise TypeError("energy values must be a list or a numpy array!")
- if isinstance(f2,list):
- f2d = numpy.array(f2,dtype=numpy.float32)
- elif isinstance(f2,numpy.ndarray):
+ if isinstance(f2, list):
+ f2d = numpy.array(f2, dtype=numpy.float32)
+ elif isinstance(f2, numpy.ndarray):
f2d = f2.astype(numpy.float32)
else:
raise TypeError("f2 values must be a list or a numpy array!")
@@ -221,53 +219,53 @@ class DataBase(object):
a = tables.Float32Atom()
try:
- self.h5file.removeNode(self.h5group,"en_f2")
+ self.h5file.removeNode(self.h5group, "en_f2")
except:
pass
try:
- self.h5file.removeNode(self.h5group,"f2")
+ self.h5file.removeNode(self.h5group, "f2")
except:
pass
- c = self.h5file.createCArray(self.h5group,"en_f2",a,end.shape,"f2 energy scale in (eV)")
- c[...] = end
+ c = self.h5file.createArray(self.h5group, "en_f2",
+ end, "f2 energy scale in (eV)")
self.h5file.flush()
- c = self.h5file.createCArray(self.h5group,"f2",a,f2d.shape,"f2 data")
- c[...] = f2d
+ c = self.h5file.createArray(self.h5group, "f2", f2d, "f2 data")
self.h5file.flush()
- def SetMaterial(self,name):
+ def SetMaterial(self, name):
"""
- Set a particular material in the database as the actual material.
- All operations like setting and getting optical constants are done for
- this particular material.
+ Set a particular material in the database as the actual material. All
+ operations like setting and getting optical constants are done for this
+ particular material.
requiered input arguments:
name ............... string with the name of the material
"""
try:
- self.h5group = self.h5file.getNode("/",name)
+ self.h5group = self.h5file.getNode("/", name)
except:
print("XU.materials.database: material does not exist!")
try:
self.f0_params = self.h5group.f0
- self.f1_en = self.h5group.en_f1
- self.f1 = self.h5group.f1
- self.f2_en = self.h5group.en_f2
- self.f2 = self.h5group.f2
- self.weight = self.h5group._v_attrs.atomic_standard_weight
+ self.f1_en = self.h5group.en_f1
+ self.f1 = self.h5group.f1
+ self.f2_en = self.h5group.en_f2
+ self.f2 = self.h5group.f2
+ self.weight = self.h5group._v_attrs.atomic_standard_weight
except:
- print("XU.materials.database: some (optical|other) constants are missing!")
- #self.f0_params = None
- #self.f1_en = None
- #self.f1 = None
- #self.f2_en = None
- #self.f2 = None
-
- def GetF0(self,q):
+ print("XU.materials.database: some (optical|other) "
+ "constants are missing!")
+ # self.f0_params = None
+ # self.f1_en = None
+ # self.f1 = None
+ # self.f2_en = None
+ # self.f2 = None
+
+ def GetF0(self, q):
"""
Obtain the f0 scattering factor component for a particular
momentum transfer q.
@@ -275,20 +273,20 @@ class DataBase(object):
required input argument:
q ......... single float value or numpy array
"""
- #get parameters
+ # get parameters
f0_params = self.f0_params.read()
c = f0_params[0]
- k = q/(4.*numpy.pi)
+ k = q / (4. * numpy.pi)
f0 = 0.
- for i in range(1,len(f0_params)-1,2):
+ for i in range(1, len(f0_params) - 1, 2):
a = f0_params[i]
- b = f0_params[i+1]
- f0 += a*numpy.exp(-b*k**2)
+ b = f0_params[i + 1]
+ f0 += a * numpy.exp(-b * k ** 2)
- return f0+c
+ return f0 + c
- def GetF1(self,en):
+ def GetF1(self, en):
"""
Return the second, energy dependent, real part of the scattering
factor for a certain energy en.
@@ -296,16 +294,16 @@ class DataBase(object):
required input arguments:
en ............. float or numpy array with the energy
"""
- #check if energy is coverd by database data
+ # check if energy is covered by database data
endb = self.f1_en.read()
f1db = self.f1.read()
- if1 = scipy.interpolate.interp1d(endb,f1db,kind=1)
+ if1 = scipy.interpolate.interp1d(endb, f1db, kind=1)
f1 = if1(en)
return f1
- def GetF2(self,en):
+ def GetF2(self, en):
"""
Return the imaginary part of the scattering
factor for a certain energy en.
@@ -313,149 +311,149 @@ class DataBase(object):
required input arguments:
en ............. float or numpy array with the energy
"""
- #check if energy is coverd by database data
+ # check if energy is covered by database data
endb = self.f2_en.read()
f2db = self.f2.read()
- if2 = scipy.interpolate.interp1d(endb,f2db,kind=1)
+ if2 = scipy.interpolate.interp1d(endb, f2db, kind=1)
f2 = if2(en)
return f2
def init_material_db(db):
- db.CreateMaterial("H","Hydrogen")
- db.CreateMaterial("He","Helium")
- db.CreateMaterial("Li","Lithium")
- db.CreateMaterial("Be","Berylium")
- db.CreateMaterial("B","Bor")
- db.CreateMaterial("C","Carbon")
- db.CreateMaterial("N","Nitrogen")
- db.CreateMaterial("O","Oxygen")
- db.CreateMaterial("F","Flourine")
- db.CreateMaterial("Ne","Neon")
- db.CreateMaterial("Na","Sodium")
- db.CreateMaterial("Mg","Magnesium")
- db.CreateMaterial("Al","Aluminium")
- db.CreateMaterial("Si","Silicon")
- db.CreateMaterial("P","Phosphorus")
- db.CreateMaterial("S","Sulfur")
- db.CreateMaterial("Cl","Chlorine")
- db.CreateMaterial("Ar","Argon")
- db.CreateMaterial("K","Potassium")
- db.CreateMaterial("Ca","Calcium")
- db.CreateMaterial("Sc","Scandium")
- db.CreateMaterial("Ti","Titanium")
- db.CreateMaterial("V","Vanadium")
- db.CreateMaterial("Cr","Chromium")
- db.CreateMaterial("Mn","Manganese")
- db.CreateMaterial("Fe","Iron")
- db.CreateMaterial("Co","Cobalt")
- db.CreateMaterial("Ni","Nickel")
- db.CreateMaterial("Cu","Copper")
- db.CreateMaterial("Zn","Zinc")
- db.CreateMaterial("Ga","Gallium")
- db.CreateMaterial("Ge","Germanium")
- db.CreateMaterial("As","Arsenic")
- db.CreateMaterial("Se","Selenium")
- db.CreateMaterial("Br","Bromine")
- db.CreateMaterial("Kr","Krypton")
- db.CreateMaterial("Rb","Rubidium")
- db.CreateMaterial("Sr","Strontium")
- db.CreateMaterial("Y","Yttrium")
- db.CreateMaterial("Zr","Zirconium")
- db.CreateMaterial("Nb","Niobium")
- db.CreateMaterial("Mo","Molybdenum")
- db.CreateMaterial("Tc","Technetium")
- db.CreateMaterial("Ru","Ruthenium")
- db.CreateMaterial("Rh","Rhodium")
- db.CreateMaterial("Pd","Palladium")
- db.CreateMaterial("Ag","Silver")
- db.CreateMaterial("Cd","Cadmium")
- db.CreateMaterial("In","Indium")
- db.CreateMaterial("Sn","Tin")
- db.CreateMaterial("Sb","Antimony")
- db.CreateMaterial("Te","Tellurium")
- db.CreateMaterial("I","Iodine")
- db.CreateMaterial("Xe","Xenon")
- db.CreateMaterial("Cs","Caesium")
- db.CreateMaterial("Ba","Barium")
- db.CreateMaterial("La","Lanthanum")
- db.CreateMaterial("Ce","Cerium")
- db.CreateMaterial("Pr","Praseordymium")
- db.CreateMaterial("Nd","Neodymium")
- db.CreateMaterial("Pm","Promethium")
- db.CreateMaterial("Sm","Samarium")
- db.CreateMaterial("Eu","Europium")
- db.CreateMaterial("Gd","Gadolinium")
- db.CreateMaterial("Tb","Terbium")
- db.CreateMaterial("Dy","Dysprosium")
- db.CreateMaterial("Ho","Holmium")
- db.CreateMaterial("Er","Erbium")
- db.CreateMaterial("Tm","Thulium")
- db.CreateMaterial("Yb","Ytterbium")
- db.CreateMaterial("Lu","Lutetium")
- db.CreateMaterial("Hf","Hafnium")
- db.CreateMaterial("Ta","Tantalum")
- db.CreateMaterial("W","Tungsten")
- db.CreateMaterial("Re","Rhenium")
- db.CreateMaterial("Os","Osmium")
- db.CreateMaterial("Ir","Iridium")
- db.CreateMaterial("Pt","Platinum")
- db.CreateMaterial("Au","Gold")
- db.CreateMaterial("Hg","Mercury")
- db.CreateMaterial("Tl","Thallium")
- db.CreateMaterial("Pb","Lead")
- db.CreateMaterial("Bi","Bismuth")
- db.CreateMaterial("Po","Polonium")
- db.CreateMaterial("At","Astatine")
- db.CreateMaterial("Rn","Radon")
- db.CreateMaterial("Fr","Fancium")
- db.CreateMaterial("Ra","Radium")
- db.CreateMaterial("Ac","Actinium")
- db.CreateMaterial("Th","Thorium")
- db.CreateMaterial("Pa","Protactinium")
- db.CreateMaterial("U","Urianium")
-
-
-
-#functions to read database files
-def add_f0_from_intertab(db,itabfile):
+ db.CreateMaterial("H", "Hydrogen")
+ db.CreateMaterial("He", "Helium")
+ db.CreateMaterial("Li", "Lithium")
+ db.CreateMaterial("Be", "Berylium")
+ db.CreateMaterial("B", "Bor")
+ db.CreateMaterial("C", "Carbon")
+ db.CreateMaterial("N", "Nitrogen")
+ db.CreateMaterial("O", "Oxygen")
+ db.CreateMaterial("F", "Flourine")
+ db.CreateMaterial("Ne", "Neon")
+ db.CreateMaterial("Na", "Sodium")
+ db.CreateMaterial("Mg", "Magnesium")
+ db.CreateMaterial("Al", "Aluminium")
+ db.CreateMaterial("Si", "Silicon")
+ db.CreateMaterial("P", "Phosphorus")
+ db.CreateMaterial("S", "Sulfur")
+ db.CreateMaterial("Cl", "Chlorine")
+ db.CreateMaterial("Ar", "Argon")
+ db.CreateMaterial("K", "Potassium")
+ db.CreateMaterial("Ca", "Calcium")
+ db.CreateMaterial("Sc", "Scandium")
+ db.CreateMaterial("Ti", "Titanium")
+ db.CreateMaterial("V", "Vanadium")
+ db.CreateMaterial("Cr", "Chromium")
+ db.CreateMaterial("Mn", "Manganese")
+ db.CreateMaterial("Fe", "Iron")
+ db.CreateMaterial("Co", "Cobalt")
+ db.CreateMaterial("Ni", "Nickel")
+ db.CreateMaterial("Cu", "Copper")
+ db.CreateMaterial("Zn", "Zinc")
+ db.CreateMaterial("Ga", "Gallium")
+ db.CreateMaterial("Ge", "Germanium")
+ db.CreateMaterial("As", "Arsenic")
+ db.CreateMaterial("Se", "Selenium")
+ db.CreateMaterial("Br", "Bromine")
+ db.CreateMaterial("Kr", "Krypton")
+ db.CreateMaterial("Rb", "Rubidium")
+ db.CreateMaterial("Sr", "Strontium")
+ db.CreateMaterial("Y", "Yttrium")
+ db.CreateMaterial("Zr", "Zirconium")
+ db.CreateMaterial("Nb", "Niobium")
+ db.CreateMaterial("Mo", "Molybdenum")
+ db.CreateMaterial("Tc", "Technetium")
+ db.CreateMaterial("Ru", "Ruthenium")
+ db.CreateMaterial("Rh", "Rhodium")
+ db.CreateMaterial("Pd", "Palladium")
+ db.CreateMaterial("Ag", "Silver")
+ db.CreateMaterial("Cd", "Cadmium")
+ db.CreateMaterial("In", "Indium")
+ db.CreateMaterial("Sn", "Tin")
+ db.CreateMaterial("Sb", "Antimony")
+ db.CreateMaterial("Te", "Tellurium")
+ db.CreateMaterial("I", "Iodine")
+ db.CreateMaterial("Xe", "Xenon")
+ db.CreateMaterial("Cs", "Caesium")
+ db.CreateMaterial("Ba", "Barium")
+ db.CreateMaterial("La", "Lanthanum")
+ db.CreateMaterial("Ce", "Cerium")
+ db.CreateMaterial("Pr", "Praseordymium")
+ db.CreateMaterial("Nd", "Neodymium")
+ db.CreateMaterial("Pm", "Promethium")
+ db.CreateMaterial("Sm", "Samarium")
+ db.CreateMaterial("Eu", "Europium")
+ db.CreateMaterial("Gd", "Gadolinium")
+ db.CreateMaterial("Tb", "Terbium")
+ db.CreateMaterial("Dy", "Dysprosium")
+ db.CreateMaterial("Ho", "Holmium")
+ db.CreateMaterial("Er", "Erbium")
+ db.CreateMaterial("Tm", "Thulium")
+ db.CreateMaterial("Yb", "Ytterbium")
+ db.CreateMaterial("Lu", "Lutetium")
+ db.CreateMaterial("Hf", "Hafnium")
+ db.CreateMaterial("Ta", "Tantalum")
+ db.CreateMaterial("W", "Tungsten")
+ db.CreateMaterial("Re", "Rhenium")
+ db.CreateMaterial("Os", "Osmium")
+ db.CreateMaterial("Ir", "Iridium")
+ db.CreateMaterial("Pt", "Platinum")
+ db.CreateMaterial("Au", "Gold")
+ db.CreateMaterial("Hg", "Mercury")
+ db.CreateMaterial("Tl", "Thallium")
+ db.CreateMaterial("Pb", "Lead")
+ db.CreateMaterial("Bi", "Bismuth")
+ db.CreateMaterial("Po", "Polonium")
+ db.CreateMaterial("At", "Astatine")
+ db.CreateMaterial("Rn", "Radon")
+ db.CreateMaterial("Fr", "Fancium")
+ db.CreateMaterial("Ra", "Radium")
+ db.CreateMaterial("Ac", "Actinium")
+ db.CreateMaterial("Th", "Thorium")
+ db.CreateMaterial("Pa", "Protactinium")
+ db.CreateMaterial("U", "Urianium")
+
+
+# functions to read database files
+def add_f0_from_intertab(db, itabfile):
"""
Read f0 data from international tables of crystallography and add
it to the database.
"""
- #parse the inter. tab. file
+ # parse the inter. tab. file
try:
- itf = open(itabfile,"r")
+ itf = open(itabfile, "r")
except:
print("cannot open f0 database file")
return None
- #some regular expressions
+ # some regular expressions
elementstr = re.compile(r"^#S")
multiblank = re.compile(r"\s+")
invalidelem = re.compile(r"[^A-Za-z]")
while True:
lb = itf.readline()
- if lb == "": break
+ if lb == "":
+ break
lb = lb.strip()
if elementstr.match(lb):
- #found new element
+ # found new element
lb = multiblank.split(lb)
ename = lb[2]
- #check if this is not some funny isotope
+ # check if this is not some funny isotope
- if invalidelem.findall(ename)==[]:
- print("set element %s" %ename)
+ if invalidelem.findall(ename) == []:
+ print("set element %s" % ename)
db.SetMaterial(ename)
- #make one dummy read
+ # make one dummy read
itf.readline()
itf.readline()
- #read fit parameters
+ # read fit parameters
lb = itf.readline()
lb = lb.strip()
lb = multiblank.split(lb)
@@ -463,49 +461,50 @@ def add_f0_from_intertab(db,itabfile):
a2 = float(lb[1])
a3 = float(lb[2])
a4 = float(lb[3])
- c = float(lb[4])
+ c = float(lb[4])
b1 = float(lb[5])
b2 = float(lb[6])
b3 = float(lb[7])
b4 = float(lb[8])
- db.SetF0([c,a1,b1,a2,b2,a3,b3,a4,b4])
-
+ db.SetF0([c, a1, b1, a2, b2, a3, b3, a4, b4])
itf.close()
-def add_f0_from_xop(db,xopfile):
+
+def add_f0_from_xop(db, xopfile):
"""
Read f0 data from f0_xop.dat and add
it to the database.
"""
- #parse the xop file
+ # parse the xop file
try:
- xop = open(xopfile,"r")
+ xop = open(xopfile, "r")
except:
print("cannot open f0 database file")
return None
- #some regular expressions
+ # some regular expressions
elementstr = re.compile(r"^#S")
multiblank = re.compile(r"\s+")
invalidelem = re.compile(r"[^A-Za-z]")
while True:
lb = xop.readline()
- if lb == "": break
+ if lb == "":
+ break
lb = lb.strip()
if elementstr.match(lb):
- #found new element
+ # found new element
lb = multiblank.split(lb)
ename = lb[2]
- #check if this is not some funny isotope
+ # check if this is not some funny isotope
- if invalidelem.findall(ename)==[]:
- print("set element %s" %ename)
+ if invalidelem.findall(ename) == []:
+ print("set element %s" % ename)
db.SetMaterial(ename)
- #make nine dummy reads
+ # make nine dummy reads
xop.readline()
xop.readline()
xop.readline()
@@ -515,7 +514,7 @@ def add_f0_from_xop(db,xopfile):
xop.readline()
xop.readline()
xop.readline()
- #read fit parameters
+ # read fit parameters
lb = xop.readline()
lb = lb.strip()
lb = multiblank.split(lb)
@@ -524,53 +523,56 @@ def add_f0_from_xop(db,xopfile):
a3 = float(lb[2])
a4 = float(lb[3])
a5 = float(lb[4])
- c = float(lb[5])
+ c = float(lb[5])
b1 = float(lb[6])
b2 = float(lb[7])
b3 = float(lb[8])
b4 = float(lb[9])
b5 = float(lb[10])
- db.SetF0([c,a1,b1,a2,b2,a3,b3,a4,b4,a5,b5])
+ db.SetF0([c, a1, b1, a2, b2, a3, b3, a4, b4, a5, b5])
xop.close()
-def add_f1f2_from_henkedb(db,henkefile):
+
+def add_f1f2_from_henkedb(db, henkefile):
"""
Read f1 and f2 data from Henke database and add
it to the database.
"""
- #parse the inter. tab. file
+ # parse the inter. tab. file
try:
- hf = open(henkefile,"r")
+ hf = open(henkefile, "r")
except:
print("cannot open f1f2 database file")
return None
- #some regular expressions
+ # some regular expressions
elementstr = re.compile(r"^#S")
multiblank = re.compile(r"\s+")
invalidelem = re.compile(r"[^A-Za-z]")
while True:
lb = hf.readline()
- if lb == "": break
+ if lb == "":
+ break
lb = lb.strip()
if elementstr.match(lb):
- #found new element
+ # found new element
lb = multiblank.split(lb)
enum = lb[1]
ename = lb[2]
- #check if this is not some funny isotope
+ # check if this is not some funny isotope
- if invalidelem.findall(ename)==[]:
- print("set element %s"%ename)
+ if invalidelem.findall(ename) == []:
+ print("set element %s" % ename)
db.SetMaterial(ename)
- #make one dummy read
- for i in range(5): hf.readline()
+ # make one dummy read
+ for i in range(5):
+ hf.readline()
- #read data
+ # read data
en_list = []
f1_list = []
f2_list = []
@@ -579,55 +581,59 @@ def add_f1f2_from_henkedb(db,henkefile):
lb = lb.strip()
lb = multiblank.split(lb)
en = float(lb[0])
- f1 = float(lb[1])-float(enum) #to account for wrong f1 definition in Henke db
+ # to account for wrong f1 definition in Henke db
+ f1 = float(lb[1]) - float(enum)
f2 = float(lb[2])
en_list.append(en)
f1_list.append(f1)
f2_list.append(f2)
- if en==30000.:
- db.SetF1(en_list,f1_list)
- db.SetF2(en_list,f2_list)
+ if en == 30000.:
+ db.SetF1(en_list, f1_list)
+ db.SetF2(en_list, f2_list)
break
hf.close()
-def add_f1f2_from_kissel(db,kisselfile):
+
+def add_f1f2_from_kissel(db, kisselfile):
"""
Read f1 and f2 data from Henke database and add
it to the database.
"""
- #parse the f1f2 file
+ # parse the f1f2 file
try:
- kf = open(kisselfile,"r")
+ kf = open(kisselfile, "r")
except:
print("cannot open f1f2 database file")
return None
- #some regular expressions
+ # some regular expressions
elementstr = re.compile(r"^#S")
multiblank = re.compile(r"\s+")
invalidelem = re.compile(r"[^A-Za-z]")
while True:
lb = kf.readline()
- if lb == "": break
+ if lb == "":
+ break
lb = lb.strip()
if elementstr.match(lb):
- #found new element
+ # found new element
lb = multiblank.split(lb)
enum = lb[1]
ename = lb[2]
- #check if this is not some funny isotope
+ # check if this is not some funny isotope
- if invalidelem.findall(ename)==[]:
- print("set element %s"%ename)
+ if invalidelem.findall(ename) == []:
+ print("set element %s" % ename)
db.SetMaterial(ename)
- #make 28 dummy reads
- for i in range(28): kf.readline()
+ # make 28 dummy reads
+ for i in range(28):
+ kf.readline()
- #read data
+ # read data
en_list = []
f1_list = []
f2_list = []
@@ -636,15 +642,16 @@ def add_f1f2_from_kissel(db,kisselfile):
lb = lb.strip()
lb = multiblank.split(lb)
try:
- en = float(lb[0])*1000 # convert energy
- f1 = float(lb[4])-float(enum) #to account for wrong f1 definition in Henke db
+ en = float(lb[0]) * 1000 # convert energy
+ # to account for wrong f1 definition in Henke db
+ f1 = float(lb[4]) - float(enum)
f2 = float(lb[5])
en_list.append(en)
f1_list.append(f1)
f2_list.append(f2)
- if en==10000000.:
- db.SetF1(en_list,f1_list)
- db.SetF2(en_list,f2_list)
+ if en == 10000000.:
+ db.SetF1(en_list, f1_list)
+ db.SetF2(en_list, f2_list)
break
except:
print(lb)
@@ -652,13 +659,14 @@ def add_f1f2_from_kissel(db,kisselfile):
kf.close()
-def add_f1f2_from_ascii_file(db,asciifile,element):
+
+def add_f1f2_from_ascii_file(db, asciifile, element):
"""
- Read f1 and f2 data for specific element from ASCII file (3 columns) and save
- it to the database.
+ Read f1 and f2 data for specific element from ASCII file (3 columns) and
+ save it to the database.
"""
- #parse the f1f2 file
+ # parse the f1f2 file
try:
af = numpy.loadtxt(asciifile)
except:
@@ -666,26 +674,26 @@ def add_f1f2_from_ascii_file(db,asciifile,element):
return None
db.SetMaterial(element)
- en = af[:,0]
- f1 = af[:,1]
- f2 = af[:,2]
- db.SetF1(en,f1)
- db.SetF2(en,f2)
+ en = af[:, 0]
+ f1 = af[:, 1]
+ f2 = af[:, 2]
+ db.SetF1(en, f1)
+ db.SetF2(en, f2)
-def add_mass_from_NIST(db,nistfile):
+def add_mass_from_NIST(db, nistfile):
"""
Read atoms standard mass and save it to the database.
"""
- #parse the nist file
+ # parse the nist file
try:
- nf = open(nistfile,"r")
+ nf = open(nistfile, "r")
except:
print("cannot open NIST data file")
return None
- #some regular expressions
+ # some regular expressions
commentline = re.compile(r"^#")
isotope = re.compile(r"^Atomic Number =")
standardw = re.compile(r"^Standard Atomic Weight")
@@ -694,11 +702,12 @@ def add_mass_from_NIST(db,nistfile):
while True:
lb = nf.readline()
- if lb == "": break
+ if lb == "":
+ break
lb = lb.strip()
if isotope.match(lb):
- #found new element
+ # found new element
lb = multiblank.split(lb)
enum = int(lb[-1])
lb = nf.readline()
@@ -706,18 +715,18 @@ def add_mass_from_NIST(db,nistfile):
lb = multiblank.split(lb)
ename = lb[-1]
- print("set element %s"%ename)
+ print("set element %s" % ename)
db.SetMaterial(ename)
- #read data
+ # read data
while True:
lb = nf.readline()
lb = lb.strip()
if standardw.match(lb):
lb = multiblank.split(lb)
try:
- w = float(number.findall(lb[-1])[0]) # extract weight
- db.SetWeight(w*scipy.constants.atomic_mass)
+ w = float(number.findall(lb[-1])[0]) # extract weight
+ db.SetWeight(w * scipy.constants.atomic_mass)
break
except:
print(lb)
diff --git a/xrayutilities/materials/elements.py b/xrayutilities/materials/elements.py
index 67dbb99..cc73305 100644
--- a/xrayutilities/materials/elements.py
+++ b/xrayutilities/materials/elements.py
@@ -18,95 +18,95 @@
from .lattice import Atom
-Ac = Atom("Ac",89)
-Ag = Atom("Ag",47)
-Al = Atom("Al",13)
-Ar = Atom("Ar",18)
-As = Atom("As",33)
-At = Atom("At",85)
-Au = Atom("Au",79)
-B = Atom("B",5)
-Ba = Atom("Ba",56)
-Be = Atom("Be",4)
-Bi = Atom("Bi",83)
-Br = Atom("Br",35)
-C = Atom("C",6)
-Ca = Atom("Ca",20)
-Cd = Atom("Cd",48)
-Ce = Atom("Ce",58)
-Cl = Atom("Cl",17)
-Co = Atom("Co",27)
-Cr = Atom("Cr",24)
-Cs = Atom("Cs",55)
-Cu = Atom("Cu",29)
-Dy = Atom("Dy",66)
-Er = Atom("Er",68)
-Eu = Atom("Eu",63)
-F = Atom("F",9)
-Fe = Atom("Fe",26)
-Fr = Atom("Fr",87)
-Ga = Atom("Ga",31)
-Gd = Atom("Gd",64)
-Ge = Atom("Ge",32)
-H = Atom("H",1)
-He = Atom("He",2)
-Hf = Atom("Hf",72)
-Hg = Atom("Hg",80)
-Ho = Atom("Ho",67)
-I = Atom("I",53)
-In = Atom("In",49)
-Ir = Atom("Ir",77)
-K = Atom("K",19)
-Kr = Atom("Kr",36)
-La = Atom("La",57)
-Li = Atom("Li",3)
-Lu = Atom("Lu",71)
-Mg = Atom("Mg",12)
-Mn = Atom("Mn",25)
-Mo = Atom("Mo",42)
-N = Atom("N",7)
-Na = Atom("Na",11)
-Nb = Atom("Nb",41)
-Nd = Atom("Nd",60)
-Ne = Atom("Ne",10)
-Ni = Atom("Ni",28)
-O = Atom("O",8)
-Os = Atom("Os",76)
-P = Atom("P",15)
-Pa = Atom("Pa",91)
-Pb = Atom("Pb",82)
-Pd = Atom("Pd",46)
-Pm = Atom("Pm",61)
-Po = Atom("Po",84)
-Pr = Atom("Pr",59)
-Pt = Atom("Pt",78)
-Ra = Atom("Ra",88)
-Rb = Atom("Rb",37)
-Re = Atom("Re",75)
-Rh = Atom("Rh",45)
-Rn = Atom("Rn",86)
-Ru = Atom("Ru",44)
-S = Atom("S",16)
-Sb = Atom("Sb",51)
-Sc = Atom("Sc",21)
-Se = Atom("Se",34)
-Si = Atom("Si",14)
-Sm = Atom("Sm",62)
-Sn = Atom("Sn",50)
-Sr = Atom("Sr",38)
-Ta = Atom("Ta",73)
-Tb = Atom("Tb",65)
-Tc = Atom("Tc",43)
-Te = Atom("Te",52)
-Th = Atom("Th",90)
-Ti = Atom("Ti",22)
-Tl = Atom("Tl",81)
-Tm = Atom("Tm",69)
-U = Atom("U",92)
-V = Atom("V",23)
-W = Atom("W",74)
-Xe = Atom("Xe",54)
-Y = Atom("Y",39)
-Yb = Atom("Yb",70)
-Zn = Atom("Zn",30)
-Zr = Atom("Zr",40)
+Ac = Atom("Ac", 89)
+Ag = Atom("Ag", 47)
+Al = Atom("Al", 13)
+Ar = Atom("Ar", 18)
+As = Atom("As", 33)
+At = Atom("At", 85)
+Au = Atom("Au", 79)
+B = Atom("B", 5)
+Ba = Atom("Ba", 56)
+Be = Atom("Be", 4)
+Bi = Atom("Bi", 83)
+Br = Atom("Br", 35)
+C = Atom("C", 6)
+Ca = Atom("Ca", 20)
+Cd = Atom("Cd", 48)
+Ce = Atom("Ce", 58)
+Cl = Atom("Cl", 17)
+Co = Atom("Co", 27)
+Cr = Atom("Cr", 24)
+Cs = Atom("Cs", 55)
+Cu = Atom("Cu", 29)
+Dy = Atom("Dy", 66)
+Er = Atom("Er", 68)
+Eu = Atom("Eu", 63)
+F = Atom("F", 9)
+Fe = Atom("Fe", 26)
+Fr = Atom("Fr", 87)
+Ga = Atom("Ga", 31)
+Gd = Atom("Gd", 64)
+Ge = Atom("Ge", 32)
+H = Atom("H", 1)
+He = Atom("He", 2)
+Hf = Atom("Hf", 72)
+Hg = Atom("Hg", 80)
+Ho = Atom("Ho", 67)
+I = Atom("I", 53)
+In = Atom("In", 49)
+Ir = Atom("Ir", 77)
+K = Atom("K", 19)
+Kr = Atom("Kr", 36)
+La = Atom("La", 57)
+Li = Atom("Li", 3)
+Lu = Atom("Lu", 71)
+Mg = Atom("Mg", 12)
+Mn = Atom("Mn", 25)
+Mo = Atom("Mo", 42)
+N = Atom("N", 7)
+Na = Atom("Na", 11)
+Nb = Atom("Nb", 41)
+Nd = Atom("Nd", 60)
+Ne = Atom("Ne", 10)
+Ni = Atom("Ni", 28)
+O = Atom("O", 8)
+Os = Atom("Os", 76)
+P = Atom("P", 15)
+Pa = Atom("Pa", 91)
+Pb = Atom("Pb", 82)
+Pd = Atom("Pd", 46)
+Pm = Atom("Pm", 61)
+Po = Atom("Po", 84)
+Pr = Atom("Pr", 59)
+Pt = Atom("Pt", 78)
+Ra = Atom("Ra", 88)
+Rb = Atom("Rb", 37)
+Re = Atom("Re", 75)
+Rh = Atom("Rh", 45)
+Rn = Atom("Rn", 86)
+Ru = Atom("Ru", 44)
+S = Atom("S", 16)
+Sb = Atom("Sb", 51)
+Sc = Atom("Sc", 21)
+Se = Atom("Se", 34)
+Si = Atom("Si", 14)
+Sm = Atom("Sm", 62)
+Sn = Atom("Sn", 50)
+Sr = Atom("Sr", 38)
+Ta = Atom("Ta", 73)
+Tb = Atom("Tb", 65)
+Tc = Atom("Tc", 43)
+Te = Atom("Te", 52)
+Th = Atom("Th", 90)
+Ti = Atom("Ti", 22)
+Tl = Atom("Tl", 81)
+Tm = Atom("Tm", 69)
+U = Atom("U", 92)
+V = Atom("V", 23)
+W = Atom("W", 74)
+Xe = Atom("Xe", 54)
+Y = Atom("Y", 39)
+Yb = Atom("Yb", 70)
+Zn = Atom("Zn", 30)
+Zr = Atom("Zr", 40)
diff --git a/xrayutilities/materials/lattice.py b/xrayutilities/materials/lattice.py
index eab9042..c289f75 100644
--- a/xrayutilities/materials/lattice.py
+++ b/xrayutilities/materials/lattice.py
@@ -22,6 +22,7 @@ module handling crystal lattice structures
import numpy
from numpy.linalg import norm
+import numbers
import atexit
import os.path
@@ -32,26 +33,37 @@ from .. import config
from .. import utilities
from ..exception import InputError
-_db = database.DataBase(os.path.join(__path__[0],"data",config.DBNAME))
+_db = database.DataBase(os.path.join(__path__[0], "data", config.DBNAME))
_db.Open()
+
def _db_cleanup():
_db.Close()
atexit.register(_db_cleanup)
+
class Atom(object):
- def __init__(self,name,num):
+
+ def __init__(self, name, num):
self.name = name
self.num = num
_db.SetMaterial(self.name)
self.weight = _db.weight
- def f0(self,q):
+ def __key__(self):
+ """ key function to return the elements number """
+ return self.num
+
+ def __lt__(self, other_el):
+ """ make elements sortable by their key """
+ return self.__key__() < other_el.__key__()
+
+ def f0(self, q):
_db.SetMaterial(self.name)
- if isinstance(q,numpy.ndarray) or isinstance(q,list):
- d = numpy.zeros((len(q)),dtype=numpy.double)
+ if isinstance(q, numpy.ndarray) or isinstance(q, list):
+ d = numpy.zeros((len(q)), dtype=numpy.double)
for i in range(len(q)):
d[i] = _db.GetF0(q[i])
@@ -59,14 +71,14 @@ class Atom(object):
else:
return _db.GetF0(q)
- def f1(self,en="config"):
- if en=="config":
+ def f1(self, en="config"):
+ if en == "config":
en = utilities.energy(config.ENERGY)
_db.SetMaterial(self.name)
- if isinstance(en,numpy.ndarray) or isinstance(en,list):
- d = numpy.zeros((len(en)),dtype=numpy.double)
+ if isinstance(en, numpy.ndarray) or isinstance(en, list):
+ d = numpy.zeros((len(en)), dtype=numpy.double)
for i in range(len(en)):
d[i] = _db.GetF1(utilities.energy(en[i]))
@@ -74,14 +86,14 @@ class Atom(object):
else:
return _db.GetF1(utilities.energy(en))
- def f2(self,en="config"):
- if en=="config":
+ def f2(self, en="config"):
+ if en == "config":
en = utilities.energy(config.ENERGY)
_db.SetMaterial(self.name)
- if isinstance(en,numpy.ndarray) or isinstance(en,list):
- d = numpy.zeros((len(en)),dtype=numpy.double)
+ if isinstance(en, numpy.ndarray) or isinstance(en, list):
+ d = numpy.zeros((len(en)), dtype=numpy.double)
for i in range(len(en)):
d[i] = _db.GetF2(utilities.energy(en[i]))
@@ -89,39 +101,41 @@ class Atom(object):
else:
return _db.GetF2(utilities.energy(en))
- def f(self,q,en="config"):
+ def f(self, q, en="config"):
"""
function to calculate the atomic structure factor F
Parameter
---------
q: momentum transfer
- en: energy for which F should be calculated,
- if omitted the value from the xrayutilities configuration is used
+ en: energy for which F should be calculated, if omitted the value
+ from the xrayutilities configuration is used
Returns
-------
f (float)
"""
- f = self.f0(norm(q))+self.f1(en)+1.j*self.f2(en)
+ f = self.f0(norm(q)) + self.f1(en) + 1.j * self.f2(en)
return f
def __str__(self):
ostr = self.name
- ostr += " (%2d)" %self.num
+ ostr += " (%2d)" % self.num
return ostr
class LatticeBase(list):
+
"""
- The LatticeBase class implements a container for a set of
- points that form the base of a crystal lattice. An instance of this class
- can be treated as a simple container object.
+ The LatticeBase class implements a container for a set of points that form
+ the base of a crystal lattice. An instance of this class can be treated as
+ a simple container object.
"""
- def __init__(self,*args,**keyargs):
- list.__init__(self,*args,**keyargs)
- def append(self,atom,pos,occ=1.0,b=0.):
+ def __init__(self, *args, **keyargs):
+ list.__init__(self, *args, **keyargs)
+
+ def append(self, atom, pos, occ=1.0, b=0.):
"""
add new Atom to the lattice base
@@ -130,127 +144,136 @@ class LatticeBase(list):
atom: atom object to be added
pos: position of the atom
occ: occupancy (default=1.0)
- b: b-factor of the atom used as exp(-b*q**2/(4*pi)**2) to reduce the
- intensity of this atom (only used in case of temp=0 in StructureFactor
- and chi calculation)
+ b: b-factor of the atom used as exp(-b*q**2/(4*pi)**2) to reduce
+ the intensity of this atom (only used in case of temp=0 in
+ StructureFactor and chi calculation)
"""
- if not isinstance(atom,Atom):
- raise TypeError("atom must be an instance of class xrayutilities.materials.Atom")
+ if not isinstance(atom, Atom):
+ raise TypeError("atom must be an instance of class "
+ "xrayutilities.materials.Atom")
- if isinstance(pos,list):
- pos = numpy.array(pos,dtype=numpy.double)
- elif isinstance(pos,numpy.ndarray):
+ if isinstance(pos, list):
+ pos = numpy.array(pos, dtype=numpy.double)
+ elif isinstance(pos, numpy.ndarray):
pos = pos
else:
raise TypeError("Atom position must be array or list!")
- list.append(self,(atom,pos,occ,b))
+ list.append(self, (atom, pos, occ, b))
+ def __setitem__(self, key, data):
+ (atom, pos, occ, b) = data
+ if not isinstance(atom, Atom):
+ raise TypeError("atom must be an instance of class "
+ "xrayutilities.materials.Atom!")
- def __setitem__(self,key,data):
- (atom,pos,occ,b) = data
- if not isinstance(atom,Atom):
- raise TypeError("atom must be an instance of class xrayutilities.materials.Atom!")
-
- if isinstance(pos,list):
- p = numpy.array(pos,dtype=numpy.double)
- elif isinstance(pos,numpy.ndarray):
+ if isinstance(pos, list):
+ p = numpy.array(pos, dtype=numpy.double)
+ elif isinstance(pos, numpy.ndarray):
p = pos
else:
raise TypeError("point must be a list or numpy array of shape (3)")
- if not numpy.isscalar(occ):
- raise TypeError("occupation (occ) must be a float/numerical value")
- if not numpy.isscalar(b):
- raise TypeError("occupation (occ) must be a float/numerical value")
+ if not isinstance(occ, numbers.Number):
+ raise TypeError("occupation (occ) must be a numerical value")
+ if not isinstance(b, numbers.Number):
+ raise TypeError("occupation (occ) must be a numerical value")
- list.__setitem__(self,key,(atom,p,float(occ),float(b)))
+ list.__setitem__(self, key, (atom, p, float(occ), float(b)))
def __str__(self):
ostr = ""
for i in range(list.__len__(self)):
- (atom,p,occ,b) = list.__getitem__(self,i)
+ (atom, p, occ, b) = list.__getitem__(self, i)
- ostr += "Base point %i: %s (%f %f %f) occ=%4.2f b=%4.2f\n" %(i,atom.__str__(),p[0],p[1],p[2],occ,b)
+ ostr += "Base point %i: %s (%f %f %f) occ=%4.2f b=%4.2f\n" % (
+ i, atom.__str__(), p[0], p[1], p[2], occ, b)
return ostr
class Lattice(object):
+
"""
class Lattice:
- This object represents a Bravais lattice. A lattice consists of a
- base
+ This object represents a Bravais lattice. A lattice consists of a base and
+ unit cell defined by three vectors.
"""
- def __init__(self,a1,a2,a3,base=None):
- if isinstance(a1,list):
- self.a1 = numpy.array(a1,dtype=numpy.double)
- elif isinstance(a1,numpy.ndarray):
+
+ def __init__(self, a1, a2, a3, base=None):
+ if isinstance(a1, list):
+ self.a1 = numpy.array(a1, dtype=numpy.double)
+ elif isinstance(a1, numpy.ndarray):
self.a1 = a1
else:
raise TypeError("a1 must be a list or a numpy array")
- if isinstance(a2,list):
- self.a2 = numpy.array(a2,dtype=numpy.double)
- elif isinstance(a1,numpy.ndarray):
+ if isinstance(a2, list):
+ self.a2 = numpy.array(a2, dtype=numpy.double)
+ elif isinstance(a1, numpy.ndarray):
self.a2 = a2
else:
raise TypeError("a2 must be a list or a numpy array")
- if isinstance(a3,list):
- self.a3 = numpy.array(a3,dtype=numpy.double)
- elif isinstance(a3,numpy.ndarray):
+ if isinstance(a3, list):
+ self.a3 = numpy.array(a3, dtype=numpy.double)
+ elif isinstance(a3, numpy.ndarray):
self.a3 = a3
else:
raise TypeError("a3 must be a list or a numpy array")
- if base!=None:
- if not isinstance(base,LatticeBase):
- raise TypeError("lattice base must be an instance of class xrayutilities.materials.LatticeBase")
+ if base is not None:
+ if not isinstance(base, LatticeBase):
+ raise TypeError("lattice base must be an instance of class "
+ "xrayutilities.materials.LatticeBase")
else:
self.base = base
else:
self.base = None
- m = numpy.transpose(numpy.array([self.a1,self.a2,self.a3]))
+ m = numpy.transpose(numpy.array([self.a1, self.a2, self.a3]))
self.transform = math.Transform(m)
- def ApplyStrain(self,eps):
+ def ApplyStrain(self, eps):
"""
Applies a certain strain on a lattice. The result is a change
- in the base vectors.
+ in the base vectors. The full strain matrix (3x3) needs to be given.
+ Note: NO elastic response of the material will be considered!
requiered input arguments:
eps .............. a 3x3 matrix independent strain components
"""
- if isinstance(eps,list):
- eps = numpy.array(eps,dtype=numpy.double)
+ if isinstance(eps, (list, tuple)):
+ eps = numpy.array(eps, dtype=numpy.double)
+ if eps.shape != (3, 3):
+ raise InputError("ApplyStrain needs a 3x3 matrix "
+ "with strain values")
- u1 = (eps*self.a1[numpy.newaxis,:]).sum(axis=1)
+ u1 = (eps * self.a1[numpy.newaxis, :]).sum(axis=1)
self.a1 = self.a1 + u1
- u2 = (eps*self.a2[numpy.newaxis,:]).sum(axis=1)
+ u2 = (eps * self.a2[numpy.newaxis, :]).sum(axis=1)
self.a2 = self.a2 + u2
- u3 = (eps*self.a3[numpy.newaxis,:]).sum(axis=1)
+ u3 = (eps * self.a3[numpy.newaxis, :]).sum(axis=1)
self.a3 = self.a3 + u3
def ReciprocalLattice(self):
V = self.UnitCellVolume()
- p = 2.*numpy.pi/V
- b1 = p*numpy.cross(self.a2,self.a3)
- b2 = p*numpy.cross(self.a3,self.a1)
- b3 = p*numpy.cross(self.a1,self.a2)
+ p = 2. * numpy.pi / V
+ b1 = p * numpy.cross(self.a2, self.a3)
+ b2 = p * numpy.cross(self.a3, self.a1)
+ b3 = p * numpy.cross(self.a1, self.a2)
- return Lattice(b1,b2,b3)
+ return Lattice(b1, b2, b3)
def UnitCellVolume(self):
"""
function to calculate the unit cell volume of a lattice (angstrom^3)
"""
- V = numpy.dot(self.a3,numpy.cross(self.a1,self.a2))
+ V = numpy.abs(numpy.dot(self.a3, numpy.cross(self.a1, self.a2)))
return V
- def GetPoint(self,*args):
+ def GetPoint(self, *args):
"""
determine lattice points with indices given in the argument
@@ -264,20 +287,25 @@ class Lattice(object):
>>> xu.materials.Si.lattice.GetPoint((1,1,1))
array([ 5.43104, 5.43104, 5.43104])
"""
- if len(args)<3:
+ if len(args) < 3:
args = args[0]
- if len(args)<3:
+ if len(args) < 3:
raise InputError("need 3 indices for the lattice point")
return self.transform(args)
def __str__(self):
ostr = ""
- ostr += "a1 = (%f %f %f), %f\n" %(self.a1[0],self.a1[1],self.a1[2],math.VecNorm(self.a1))
- ostr += "a2 = (%f %f %f), %f\n" %(self.a2[0],self.a2[1],self.a2[2],math.VecNorm(self.a2))
- ostr += "a3 = (%f %f %f), %f\n" %(self.a3[0],self.a3[1],self.a3[2],math.VecNorm(self.a3))
- ostr += "alpha = %f, beta = %f, gamma = %f\n" %(math.VecAngle(self.a2,self.a3,deg=True), \
- math.VecAngle(self.a1,self.a3,deg=True),math.VecAngle(self.a1,self.a2,deg=True))
+ ostr += "a1 = (%f %f %f), %f\n" % (self.a1[0], self.a1[1], self.a1[2],
+ math.VecNorm(self.a1))
+ ostr += "a2 = (%f %f %f), %f\n" % (self.a2[0], self.a2[1], self.a2[2],
+ math.VecNorm(self.a2))
+ ostr += "a3 = (%f %f %f), %f\n" % (self.a3[0], self.a3[1], self.a3[2],
+ math.VecNorm(self.a3))
+ ostr += "alpha = %f, beta = %f, gamma = %f\n" % (
+ math.VecAngle(self.a2, self.a3, deg=True),
+ math.VecAngle(self.a1, self.a3, deg=True),
+ math.VecAngle(self.a1, self.a2, deg=True))
if self.base:
ostr += "Lattice base:\n"
@@ -285,7 +313,8 @@ class Lattice(object):
return ostr
-#some idiom functions to simplify lattice creation
+# some idiom functions to simplify lattice creation
+
def CubicLattice(a):
"""
@@ -295,15 +324,15 @@ def CubicLattice(a):
a ................ lattice parameter
return value:
- an instance of Lattice class
+ an instance of Lattice class
"""
- return Lattice([a,0,0],[0,a,0],[0,0,a])
+ return Lattice([a, 0, 0], [0, a, 0], [0, 0, a])
-def GeneralPrimitiveLattice(a,b,c,alpha,beta,gamma):
+def GeneralPrimitiveLattice(a, b, c, alpha, beta, gamma):
- #create lattice vectors
+ # create lattice vectors
ca = numpy.cos(numpy.radians(alpha))
cb = numpy.cos(numpy.radians(beta))
cg = numpy.cos(numpy.radians(gamma))
@@ -311,326 +340,397 @@ def GeneralPrimitiveLattice(a,b,c,alpha,beta,gamma):
sb = numpy.sin(numpy.radians(beta))
sg = numpy.sin(numpy.radians(gamma))
- a1 = a*numpy.array([1,0,0],dtype=numpy.double)
- a2 = b*numpy.array([cg,sg,0],dtype=numpy.double)
- a3 = c*numpy.array([cb , (ca-cb*cg)/sg , numpy.sqrt(1-ca**2-cb**2-cg**2+2*ca*cb*cg)/sg],dtype=numpy.double)
- l = Lattice(a1,a2,a3)
+ a1 = a * numpy.array([1, 0, 0], dtype=numpy.double)
+ a2 = b * numpy.array([cg, sg, 0], dtype=numpy.double)
+ a3 = c * numpy.array([
+ cb,
+ (ca - cb * cg) / sg,
+ numpy.sqrt(1 - ca ** 2 - cb ** 2 - cg ** 2 + 2 * ca * cb * cg) / sg],
+ dtype=numpy.double)
+ l = Lattice(a1, a2, a3)
return l
-#some lattice related functions
+# some lattice related functions
+
-def ZincBlendeLattice(aa,ab,a):
- #create lattice base
+def ZincBlendeLattice(aa, ab, a):
+ # create lattice base
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0])
- lb.append(aa,[0.5,0,0.5])
- lb.append(aa,[0,0.5,0.5])
- lb.append(ab,[0.25,0.25,0.25])
- lb.append(ab,[0.75,0.75,0.25])
- lb.append(ab,[0.75,0.25,0.75])
- lb.append(ab,[0.25,0.75,0.75])
-
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,a,0]
- a3 = [0,0,a]
-
- l = Lattice(a1,a2,a3,base=lb)
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0])
+ lb.append(aa, [0.5, 0, 0.5])
+ lb.append(aa, [0, 0.5, 0.5])
+ lb.append(ab, [0.25, 0.25, 0.25])
+ lb.append(ab, [0.75, 0.75, 0.25])
+ lb.append(ab, [0.75, 0.25, 0.75])
+ lb.append(ab, [0.25, 0.75, 0.75])
+
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, a]
+
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def DiamondLattice(aa,a):
+
+def DiamondLattice(aa, a):
# Diamond is ZincBlende with two times the same atom
- return ZincBlendeLattice(aa,aa,a)
+ return ZincBlendeLattice(aa, aa, a)
-def FCCLattice(aa,a):
- #create lattice base
+
+def FCCLattice(aa, a):
+ # create lattice base
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0])
- lb.append(aa,[0.5,0,0.5])
- lb.append(aa,[0,0.5,0.5])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0])
+ lb.append(aa, [0.5, 0, 0.5])
+ lb.append(aa, [0, 0.5, 0.5])
+
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, a]
+
+ l = Lattice(a1, a2, a3, base=lb)
+
+ return l
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,a,0]
- a3 = [0,0,a]
- l = Lattice(a1,a2,a3,base=lb)
+def FCCSharedLattice(aa, ab, occa, occb, a):
+ # create lattice base
+ lb = LatticeBase()
+ lb.append(aa, [0, 0, 0], occ=occa)
+ lb.append(aa, [0.5, 0.5, 0], occ=occa)
+ lb.append(aa, [0.5, 0, 0.5], occ=occa)
+ lb.append(aa, [0, 0.5, 0.5], occ=occa)
+ lb.append(ab, [0, 0, 0], occ=occb)
+ lb.append(ab, [0.5, 0.5, 0], occ=occb)
+ lb.append(ab, [0.5, 0, 0.5], occ=occb)
+ lb.append(ab, [0, 0.5, 0.5], occ=occb)
+
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, a]
+
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def BCCLattice(aa,a):
- #create lattice base
+
+def BCCLattice(aa, a):
+ # create lattice base
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0.5])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0.5])
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,a,0]
- a3 = [0,0,a]
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, a]
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def HCPLattice(aa,a,c):
- #create lattice base
+
+def HCPLattice(aa, a, c):
+ # create lattice base
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[1/3.,2/3.,0.5])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [1 / 3., 2 / 3., 0.5])
- #create lattice vectors
- a1 = numpy.array([a,0.,0.],dtype=numpy.double)
- a2 = numpy.array([-a/2.,numpy.sqrt(3)*a/2.,0.],dtype=numpy.double)
- a3 = numpy.array([0.,0.,c],dtype=numpy.double)
+ # create lattice vectors
+ a1 = numpy.array([a, 0., 0.], dtype=numpy.double)
+ a2 = numpy.array([-a / 2., numpy.sqrt(3) * a / 2., 0.], dtype=numpy.double)
+ a3 = numpy.array([0., 0., c], dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def BCTLattice(aa,a,c):
+
+def BCTLattice(aa, a, c):
# body centered tetragonal lattice
- #create lattice base
+ # create lattice base
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0.5])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0.5])
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,a,0]
- a3 = [0,0,c]
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, c]
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def RockSaltLattice(aa,ab,a):
- #create lattice base; data from http://cst-www.nrl.navy.mil/lattice/index.html
+
+def RockSaltLattice(aa, ab, a):
+ """
+ creates the primitive unit cell of a RockSalt structure.
+ For the more commonly used cubic reprentation see RockSalt_Cubic_Lattice
+ """
+ # create lattice base; data from
+ # http://cst-www.nrl.navy.mil/lattice/index.html
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.materials.RockSaltLattice: Warning; NaCl lattice is not using a cubic lattice structure")
+ print("XU.materials.RockSaltLattice: Warning; "
+ "NaCl lattice is not using a cubic lattice structure")
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(ab,[0.5,0.5,0.5])
+ lb.append(aa, [0, 0, 0])
+ lb.append(ab, [0.5, 0.5, 0.5])
- #create lattice vectors
- a1 = [0,0.5*a,0.5*a]
- a2 = [0.5*a,0,0.5*a]
- a3 = [0.5*a,0.5*a,0]
+ # create lattice vectors
+ a1 = [0, 0.5 * a, 0.5 * a]
+ a2 = [0.5 * a, 0, 0.5 * a]
+ a3 = [0.5 * a, 0.5 * a, 0]
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def RockSalt_Cubic_Lattice(aa,ab,a):
+
+def RockSalt_Cubic_Lattice(aa, ab, a):
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0])
- lb.append(aa,[0,0.5,0.5])
- lb.append(aa,[0.5,0,0.5])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0])
+ lb.append(aa, [0, 0.5, 0.5])
+ lb.append(aa, [0.5, 0, 0.5])
+
+ lb.append(ab, [0.5, 0, 0])
+ lb.append(ab, [0, 0.5, 0])
+ lb.append(ab, [0, 0, 0.5])
+ lb.append(ab, [0.5, 0.5, 0.5])
+
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, a]
+
+ l = Lattice(a1, a2, a3, base=lb)
+
+ return l
- lb.append(ab,[0.5,0,0])
- lb.append(ab,[0,0.5,0])
- lb.append(ab,[0,0,0.5])
- lb.append(ab,[0.5,0.5,0.5])
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,a,0]
- a3 = [0,0,a]
+def CsClLattice(aa, ab, a):
+ # create lattice base
+ lb = LatticeBase()
+ lb.append(aa, [0, 0, 0])
+ lb.append(ab, [0.5, 0.5, 0.5])
+
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, a]
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def RutileLattice(aa,ab,a,c,u):
- #create lattice base; data from http://cst-www.nrl.navy.mil/lattice/index.html
+
+def RutileLattice(aa, ab, a, c, u):
+ # create lattice base; data from
+ # http://cst-www.nrl.navy.mil/lattice/index.html
# P4_2/mmm(136) aa=2a,ab=4f; x \approx 0.305 (VO_2)
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0.5])
- lb.append(ab,[u,u,0.])
- lb.append(ab,[-u,-u,0.])
- lb.append(ab,[0.5+u,0.5-u,0.5])
- lb.append(ab,[0.5-u,0.5+u,0.5])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0.5])
+ lb.append(ab, [u, u, 0.])
+ lb.append(ab, [-u, -u, 0.])
+ lb.append(ab, [0.5 + u, 0.5 - u, 0.5])
+ lb.append(ab, [0.5 - u, 0.5 + u, 0.5])
- #create lattice vectors
- a1 = [a,0.,0.]
- a2 = [0.,a,0.]
- a3 = [0.,0.,c]
+ # create lattice vectors
+ a1 = [a, 0., 0.]
+ a2 = [0., a, 0.]
+ a3 = [0., 0., c]
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def BaddeleyiteLattice(aa,ab,a,b,c,beta,deg=True):
- #create lattice base; data from http://cst-www.nrl.navy.mil/lattice/index.html
+
+def BaddeleyiteLattice(aa, ab, a, b, c, beta, deg=True):
+ # create lattice base; data from
+ # http://cst-www.nrl.navy.mil/lattice/index.html
# P2_1/c(14), aa=4e,ab=2*4e
lb = LatticeBase()
- lb.append(aa,[0.242,0.975,0.025])
- lb.append(aa,[-0.242,0.975+0.5,-0.025+0.5])
- lb.append(aa,[-0.242,-0.975,-0.025])
- lb.append(aa,[0.242,-0.975+0.5,0.025+0.5])
-
- lb.append(ab,[0.1,0.21,0.20])
- lb.append(ab,[-0.1,0.21+0.5,-0.20+0.5])
- lb.append(ab,[-0.1,-0.21,-0.20])
- lb.append(ab,[0.1,-0.21+0.5,0.20+0.5])
-
- lb.append(ab,[0.39,0.69,0.29])
- lb.append(ab,[-0.39,0.69+0.5,-0.29+0.5])
- lb.append(ab,[-0.39,-0.69,-0.29])
- lb.append(ab,[0.39,-0.69+0.5,0.29+0.5])
-
- #create lattice vectors
- d2r= numpy.pi/180.
- if deg: beta=beta*d2r
- a1 = numpy.array([a,0.,0.],dtype=numpy.double)
- a2 = numpy.array([0.,b,0.],dtype=numpy.double)
- a3 = numpy.array([c*numpy.cos(beta),0.,c*numpy.sin(beta)],dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ lb.append(aa, [0.242, 0.975, 0.025])
+ lb.append(aa, [-0.242, 0.975 + 0.5, -0.025 + 0.5])
+ lb.append(aa, [-0.242, -0.975, -0.025])
+ lb.append(aa, [0.242, -0.975 + 0.5, 0.025 + 0.5])
+
+ lb.append(ab, [0.1, 0.21, 0.20])
+ lb.append(ab, [-0.1, 0.21 + 0.5, -0.20 + 0.5])
+ lb.append(ab, [-0.1, -0.21, -0.20])
+ lb.append(ab, [0.1, -0.21 + 0.5, 0.20 + 0.5])
+
+ lb.append(ab, [0.39, 0.69, 0.29])
+ lb.append(ab, [-0.39, 0.69 + 0.5, -0.29 + 0.5])
+ lb.append(ab, [-0.39, -0.69, -0.29])
+ lb.append(ab, [0.39, -0.69 + 0.5, 0.29 + 0.5])
+
+ # create lattice vectors
+ d2r = numpy.pi / 180.
+ if deg:
+ beta = beta * d2r
+ a1 = numpy.array([a, 0., 0.], dtype=numpy.double)
+ a2 = numpy.array([0., b, 0.], dtype=numpy.double)
+ a3 = numpy.array([c * numpy.cos(beta), 0., c * numpy.sin(beta)],
+ dtype=numpy.double)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def WurtziteLattice(aa,ab,a,c,u=3/8.,biso=0.):
- #create lattice base: data from laue atlas (hexagonal ZnS)
+
+def WurtziteLattice(aa, ab, a, c, u=3 / 8., biso=0.):
+ # create lattice base: data from laue atlas (hexagonal ZnS)
# P63mc; aa=4e,ab=4e
lb = LatticeBase()
- lb.append(aa,[0.,0.,0.],b=biso)
- lb.append(aa,[1/3.,2/3.,0.5],b=biso)
+ lb.append(aa, [0., 0., 0.], b=biso)
+ lb.append(aa, [1 / 3., 2 / 3., 0.5], b=biso)
- lb.append(ab,[0.,0,u],b=biso)
- lb.append(ab,[1/3.,2/3.,u+0.5],b=biso)
+ lb.append(ab, [0., 0, u], b=biso)
+ lb.append(ab, [1 / 3., 2 / 3., u + 0.5], b=biso)
- #create lattice vectors
- a1 = numpy.array([a,0.,0.],dtype=numpy.double)
- a2 = numpy.array([-a/2.,numpy.sqrt(3)*a/2.,0.],dtype=numpy.double)
- a3 = numpy.array([0.,0.,c],dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ # create lattice vectors
+ a1 = numpy.array([a, 0., 0.], dtype=numpy.double)
+ a2 = numpy.array([-a / 2., numpy.sqrt(3) * a / 2., 0.], dtype=numpy.double)
+ a3 = numpy.array([0., 0., c], dtype=numpy.double)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def NiAsLattice(aa,ab,a,c,biso=0.):
- #create lattice base: hexagonal NiAs
+def NiAsLattice(aa, ab, a, c, biso=0.):
+ # create lattice base: hexagonal NiAs
# P63mc; aa=2a,ab=2c
lb = LatticeBase()
- lb.append(aa,[0.,0.,0.],b=biso)
- lb.append(aa,[0.,0.,0.5],b=biso)
+ lb.append(aa, [0., 0., 0.], b=biso)
+ lb.append(aa, [0., 0., 0.5], b=biso)
- lb.append(ab,[1/3.,2/3.,0.25],b=biso)
- lb.append(ab,[2/3.,1/3.,0.75],b=biso)
+ lb.append(ab, [1 / 3., 2 / 3., 0.25], b=biso)
+ lb.append(ab, [2 / 3., 1 / 3., 0.75], b=biso)
- #create lattice vectors
- a1 = numpy.array([a,0.,0.],dtype=numpy.double)
- a2 = numpy.array([-a/2.,numpy.sqrt(3)*a/2.,0.],dtype=numpy.double)
- a3 = numpy.array([0.,0.,c],dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ # create lattice vectors
+ a1 = numpy.array([a, 0., 0.], dtype=numpy.double)
+ a2 = numpy.array([-a / 2., numpy.sqrt(3) * a / 2., 0.], dtype=numpy.double)
+ a3 = numpy.array([0., 0., c], dtype=numpy.double)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def Hexagonal4HLattice(aa,ab,a,c,u=3/16.,v1=1/4.,v2=7/16.):
- #create lattice base: data from laue atlas (hexagonal ZnS) + brainwork by B. Mandl and D. Kriegner
+def Hexagonal4HLattice(aa, ab, a, c, u=3 / 16., v1=1 / 4., v2=7 / 16.):
+ # create lattice base: data from laue atlas (hexagonal ZnS) + brainwork by
+ # B. Mandl and D. Kriegner
# ABAC
lb = LatticeBase()
- lb.append(aa,[0.,0.,0.]) # A
- lb.append(aa,[1/3.,2/3.,v1]) # B
- lb.append(aa,[2/3.,1/3.,0.5]) # C
- lb.append(aa,[1/3.,2/3.,0.5+v1]) # B
-
- lb.append(ab,[0.,0.,u]) # A
- lb.append(ab,[1/3.,2/3.,v2]) # B
- lb.append(ab,[2/3.,1/3.,0.5+u]) # C
- lb.append(ab,[1/3.,2/3.,0.5+v2]) # B
-
- #create lattice vectors
- a1 = numpy.array([a,0.,0.],dtype=numpy.double)
- a2 = numpy.array([-a/2.,numpy.sqrt(3)*a/2.,0.],dtype=numpy.double)
- a3 = numpy.array([0.,0.,c],dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ lb.append(aa, [0., 0., 0.]) # A
+ lb.append(aa, [1 / 3., 2 / 3., v1]) # B
+ lb.append(aa, [2 / 3., 1 / 3., 0.5]) # C
+ lb.append(aa, [1 / 3., 2 / 3., 0.5 + v1]) # B
+
+ lb.append(ab, [0., 0., u]) # A
+ lb.append(ab, [1 / 3., 2 / 3., v2]) # B
+ lb.append(ab, [2 / 3., 1 / 3., 0.5 + u]) # C
+ lb.append(ab, [1 / 3., 2 / 3., 0.5 + v2]) # B
+
+ # create lattice vectors
+ a1 = numpy.array([a, 0., 0.], dtype=numpy.double)
+ a2 = numpy.array([-a / 2., numpy.sqrt(3) * a / 2., 0.], dtype=numpy.double)
+ a3 = numpy.array([0., 0., c], dtype=numpy.double)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def Hexagonal6HLattice(aa,ab,a,c):
- #create lattice base: https://www.ifm.liu.se/semicond/new_page/research/sic/Chapter2.html + brainwork by B. Mandl and D. Kriegner
+
+def Hexagonal6HLattice(aa, ab, a, c):
+ # create lattice base:
+ # https://www.ifm.liu.se/semicond/new_page/research/sic/Chapter2.html +
+ # brainwork by B. Mandl and D. Kriegner
# ABCACB
lb = LatticeBase()
- lb.append(aa,[0.,0.,0.]) # A
- lb.append(aa,[1/3.,2/3.,1/6.]) # B
- lb.append(aa,[2/3.,1/3.,2/6.]) # C
- lb.append(aa,[0.,0.,3/6.]) # A
- lb.append(aa,[2/3.,1/3.,4/6.]) # C
- lb.append(aa,[1/3.,2/3.,5/6.]) # B
-
- lb.append(ab,[0.,0.,0.+3/24.]) # A
- lb.append(ab,[1/3.,2/3.,1/6.+3/24.]) # B
- lb.append(ab,[2/3.,1/3.,2/6.+3/24.]) # C
- lb.append(ab,[0.,0.,3/6.+3/24.]) # A
- lb.append(ab,[2/3.,1/3.,4/6.+3/24.]) # C
- lb.append(ab,[1/3.,2/3.,5/6.+3/24.]) # B
-
- #create lattice vectors
- a1 = numpy.array([a,0.,0.],dtype=numpy.double)
- a2 = numpy.array([-a/2.,numpy.sqrt(3)*a/2.,0.],dtype=numpy.double)
- a3 = numpy.array([0.,0.,c],dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ lb.append(aa, [0., 0., 0.]) # A
+ lb.append(aa, [1 / 3., 2 / 3., 1 / 6.]) # B
+ lb.append(aa, [2 / 3., 1 / 3., 2 / 6.]) # C
+ lb.append(aa, [0., 0., 3 / 6.]) # A
+ lb.append(aa, [2 / 3., 1 / 3., 4 / 6.]) # C
+ lb.append(aa, [1 / 3., 2 / 3., 5 / 6.]) # B
+
+ lb.append(ab, [0., 0., 0. + 3 / 24.]) # A
+ lb.append(ab, [1 / 3., 2 / 3., 1 / 6. + 3 / 24.]) # B
+ lb.append(ab, [2 / 3., 1 / 3., 2 / 6. + 3 / 24.]) # C
+ lb.append(ab, [0., 0., 3 / 6. + 3 / 24.]) # A
+ lb.append(ab, [2 / 3., 1 / 3., 4 / 6. + 3 / 24.]) # C
+ lb.append(ab, [1 / 3., 2 / 3., 5 / 6. + 3 / 24.]) # B
+
+ # create lattice vectors
+ a1 = numpy.array([a, 0., 0.], dtype=numpy.double)
+ a2 = numpy.array([-a / 2., numpy.sqrt(3) * a / 2., 0.], dtype=numpy.double)
+ a3 = numpy.array([0., 0., c], dtype=numpy.double)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def TrigonalR3mh(aa,a,c):
+
+def TrigonalR3mh(aa, a, c):
# create Lattice base from american mineralogist: R3mh (166)
# http://rruff.geo.arizona.edu/AMS/download.php?id=12092.amc&down=amc
lb = LatticeBase()
- lb.append(aa,[0.,0.,0.23349])
- lb.append(aa,[2/3.,1/3.,1/3.+0.23349])
- lb.append(aa,[1/3.,2/3.,2/3.+0.23349])
+ lb.append(aa, [0., 0., 0.23349])
+ lb.append(aa, [2 / 3., 1 / 3., 1 / 3. + 0.23349])
+ lb.append(aa, [1 / 3., 2 / 3., 2 / 3. + 0.23349])
- #create lattice vectors
- a1 = numpy.array([a,0.,0.],dtype=numpy.double)
- a2 = numpy.array([a/2.,numpy.sqrt(3)*a/2.,0.],dtype=numpy.double)
- a3 = numpy.array([0.,0.,c],dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ # create lattice vectors
+ a1 = numpy.array([a, 0., 0.], dtype=numpy.double)
+ a2 = numpy.array([a / 2., numpy.sqrt(3) * a / 2., 0.], dtype=numpy.double)
+ a3 = numpy.array([0., 0., c], dtype=numpy.double)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def Hexagonal3CLattice(aa,ab,a,c):
- #create lattice base: data from laue atlas (hexagonal ZnS) + brainwork by B. Mandl and D. Kriegner
+
+def Hexagonal3CLattice(aa, ab, a, c):
+ # create lattice base: data from laue atlas (hexagonal ZnS) + brainwork by
+ # B. Mandl and D. Kriegner
lb = LatticeBase()
- lb.append(aa,[0.,0.,0.])
- lb.append(aa,[1/3.,2/3.,1/3.])
- lb.append(aa,[2/3.,1/3.,2/3.])
+ lb.append(aa, [0., 0., 0.])
+ lb.append(aa, [1 / 3., 2 / 3., 1 / 3.])
+ lb.append(aa, [2 / 3., 1 / 3., 2 / 3.])
- lb.append(ab,[0.,0.,0.+1/4.])
- lb.append(ab,[1/3.,2/3.,1/3.+1/4.])
- lb.append(ab,[2/3.,1/3.,2/3.+1/4.])
+ lb.append(ab, [0., 0., 0. + 1 / 4.])
+ lb.append(ab, [1 / 3., 2 / 3., 1 / 3. + 1 / 4.])
+ lb.append(ab, [2 / 3., 1 / 3., 2 / 3. + 1 / 4.])
- #create lattice vectors
- a1 = numpy.array([a,0.,0.],dtype=numpy.double)
- a2 = numpy.array([-a/2.,numpy.sqrt(3)*a/2.,0.],dtype=numpy.double)
- a3 = numpy.array([0.,0.,c],dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ # create lattice vectors
+ a1 = numpy.array([a, 0., 0.], dtype=numpy.double)
+ a2 = numpy.array([-a / 2., numpy.sqrt(3) * a / 2., 0.], dtype=numpy.double)
+ a3 = numpy.array([0., 0., c], dtype=numpy.double)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def QuartzLattice(aa,ab,a,b,c):
- #create lattice base: data from american mineralogist 65 (1980) 920-930
+
+def QuartzLattice(aa, ab, a, b, c):
+ # create lattice base: data from american mineralogist 65 (1980) 920-930
lb = LatticeBase()
- lb.append(aa,[0.4697,0.,0.])
- lb.append(aa,[0.,0.4697,2/3.])
- lb.append(aa,[-0.4697,-0.4697,1/3.])
-
- lb.append(ab,[0.4135,0.2669,0.1191])
- lb.append(ab,[0.2669,0.4135,2/3.-0.1191])
- lb.append(ab,[-0.2669,0.4135-0.2669,2/3.+0.1191])
- lb.append(ab,[-0.4135,-0.4135+0.2669,1/3.-0.1191])
- lb.append(ab,[-0.4135+0.2669,-0.4135,1/3.+0.1191])
- lb.append(ab,[0.4135-0.2669,-0.2669,-0.1191])
-
- #create lattice vectors alpha=beta=90 gamma=120
+ lb.append(aa, [0.4697, 0., 0.])
+ lb.append(aa, [0., 0.4697, 2 / 3.])
+ lb.append(aa, [-0.4697, -0.4697, 1 / 3.])
+
+ lb.append(ab, [0.4135, 0.2669, 0.1191])
+ lb.append(ab, [0.2669, 0.4135, 2 / 3. - 0.1191])
+ lb.append(ab, [-0.2669, 0.4135 - 0.2669, 2 / 3. + 0.1191])
+ lb.append(ab, [-0.4135, -0.4135 + 0.2669, 1 / 3. - 0.1191])
+ lb.append(ab, [-0.4135 + 0.2669, -0.4135, 1 / 3. + 0.1191])
+ lb.append(ab, [0.4135 - 0.2669, -0.2669, -0.1191])
+
+ # create lattice vectors alpha=beta=90 gamma=120
ca = numpy.cos(numpy.radians(90))
cb = numpy.cos(numpy.radians(90))
cg = numpy.cos(numpy.radians(120))
@@ -638,133 +738,146 @@ def QuartzLattice(aa,ab,a,b,c):
sb = numpy.sin(numpy.radians(90))
sg = numpy.sin(numpy.radians(120))
- a1 = a*numpy.array([1,0,0],dtype=numpy.double)
- a2 = b*numpy.array([cg,sg,0],dtype=numpy.double)
- a3 = c*numpy.array([cb , (ca-cb*cg)/sg , numpy.sqrt(1-ca**2-cb**2-cg**2+2*ca*cb*cg)/sg],dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ a1 = a * numpy.array([1, 0, 0], dtype=numpy.double)
+ a2 = b * numpy.array([cg, sg, 0], dtype=numpy.double)
+ a3 = c * numpy.array([
+ cb,
+ (ca - cb * cg) / sg,
+ numpy.sqrt(1 - ca ** 2 - cb ** 2 - cg ** 2 + 2 * ca * cb * cg) / sg],
+ dtype=numpy.double)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def TetragonalIndiumLattice(aa,a,c):
- #create lattice base: I4/mmm (139) site symmetry (2a)
- # data from: Journal of less common-metals 7 (1964) 17-22 (see american mineralogist database)
+
+def TetragonalIndiumLattice(aa, a, c):
+ # create lattice base: I4/mmm (139) site symmetry (2a)
+ # data from: Journal of less common-metals 7 (1964) 17-22 (see american
+ # mineralogist database)
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0.5])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0.5])
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,a,0]
- a3 = [0,0,c]
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, c]
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def TetragonalTinLattice(aa,a,c):
- #create lattice base: I4_1/amd (141) site symmetry (4a)
+
+def TetragonalTinLattice(aa, a, c):
+ # create lattice base: I4_1/amd (141) site symmetry (4a)
# data from: Wykhoff (see american mineralogist database)
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0.5])
- lb.append(aa,[0.0,0.5,0.25])
- lb.append(aa,[0.5,0.0,0.75])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0.5])
+ lb.append(aa, [0.0, 0.5, 0.25])
+ lb.append(aa, [0.5, 0.0, 0.75])
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,a,0]
- a3 = [0,0,c]
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, c]
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def NaumanniteLattice(aa,ab,a,b,c):
- #create lattice base: P 21 21 21
+
+def NaumanniteLattice(aa, ab, a, b, c):
+ # create lattice base: P 21 21 21
# data from: american mineralogist
# http://rruff.geo.arizona.edu/AMS/download.php?id=00261.amc&down=amc
lb = LatticeBase()
- lb.append(aa,[0.107,0.369,0.456])
- lb.append(aa,[0.5-0.107,0.5+0.369,0.5-0.456])
- lb.append(aa,[0.5+0.107,-0.369,-0.456])
- lb.append(aa,[-0.107,0.5-0.369,0.5+0.456])
+ lb.append(aa, [0.107, 0.369, 0.456])
+ lb.append(aa, [0.5 - 0.107, 0.5 + 0.369, 0.5 - 0.456])
+ lb.append(aa, [0.5 + 0.107, -0.369, -0.456])
+ lb.append(aa, [-0.107, 0.5 - 0.369, 0.5 + 0.456])
- lb.append(aa,[0.728,0.029,0.361])
- lb.append(aa,[0.5-0.728,0.5+0.029,0.5-0.361])
- lb.append(aa,[0.5+0.728,-0.029,-0.361])
- lb.append(aa,[-0.728,0.5-0.029,0.5+0.361])
+ lb.append(aa, [0.728, 0.029, 0.361])
+ lb.append(aa, [0.5 - 0.728, 0.5 + 0.029, 0.5 - 0.361])
+ lb.append(aa, [0.5 + 0.728, -0.029, -0.361])
+ lb.append(aa, [-0.728, 0.5 - 0.029, 0.5 + 0.361])
- lb.append(ab,[0.358,0.235,0.149])
- lb.append(ab,[0.5-0.358,0.5+0.235,0.5-0.149])
- lb.append(ab,[0.5+0.358,-0.235,-0.149])
- lb.append(ab,[-0.358,0.5-0.235,0.5+0.149])
+ lb.append(ab, [0.358, 0.235, 0.149])
+ lb.append(ab, [0.5 - 0.358, 0.5 + 0.235, 0.5 - 0.149])
+ lb.append(ab, [0.5 + 0.358, -0.235, -0.149])
+ lb.append(ab, [-0.358, 0.5 - 0.235, 0.5 + 0.149])
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,b,0]
- a3 = [0,0,c]
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, b, 0]
+ a3 = [0, 0, c]
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def CubicFm3mBaF2(aa,ab,a):
- #create lattice base: F m 3 m
+
+def CubicFm3mBaF2(aa, ab, a):
+ # create lattice base: F m 3 m
# American Mineralogist Database: Frankdicksonite
lb = LatticeBase()
- lb.append(aa,[0.,0.,0.])
- lb.append(aa,[0.,0.5,0.5])
- lb.append(aa,[0.5,0.,0.5])
- lb.append(aa,[0.5,0.5,0.])
-
- lb.append(ab,[0.25,0.25,0.25])
- lb.append(ab,[0.25,0.75,0.75])
- lb.append(ab,[0.75,0.25,0.75])
- lb.append(ab,[0.75,0.75,0.25])
- lb.append(ab,[0.25,0.75,0.25])
- lb.append(ab,[0.25,0.25,0.75])
- lb.append(ab,[0.75,0.75,0.75])
- lb.append(ab,[0.75,0.25,0.25])
-
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,a,0]
- a3 = [0,0,a]
-
- l = Lattice(a1,a2,a3,base=lb)
+ lb.append(aa, [0., 0., 0.])
+ lb.append(aa, [0., 0.5, 0.5])
+ lb.append(aa, [0.5, 0., 0.5])
+ lb.append(aa, [0.5, 0.5, 0.])
+
+ lb.append(ab, [0.25, 0.25, 0.25])
+ lb.append(ab, [0.25, 0.75, 0.75])
+ lb.append(ab, [0.75, 0.25, 0.75])
+ lb.append(ab, [0.75, 0.75, 0.25])
+ lb.append(ab, [0.25, 0.75, 0.25])
+ lb.append(ab, [0.25, 0.25, 0.75])
+ lb.append(ab, [0.75, 0.75, 0.75])
+ lb.append(ab, [0.75, 0.25, 0.25])
+
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, a]
+
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def CuMnAsLattice(aa,ab,ac,a,b,c):
- # data from: http://www.sciencedirect.com/science/article/pii/S0304885311008900 and private communication X. Marti
+
+def CuMnAsLattice(aa, ab, ac, a, b, c):
+ # data from:
+ # http://www.sciencedirect.com/science/article/pii/S0304885311008900 and
+ # private communication X. Marti
# unique positions of Cu (2a) (0, 0, 0)
# Mn (2c) (0,0.5,0.2840)
# As (2c) (0,0.5,0.6895)
lb = LatticeBase()
- lb.append(aa,[0,0,0])
- lb.append(aa,[0.5,0.5,0])
- lb.append(ab,[0,0.5,0.2840])
- lb.append(ab,[0.5,0,1-0.2840])
- lb.append(ac,[0,0.5,0.6895])
- lb.append(ac,[0.5,0,1-0.6895])
+ lb.append(aa, [0, 0, 0])
+ lb.append(aa, [0.5, 0.5, 0])
+ lb.append(ab, [0, 0.5, 0.2840])
+ lb.append(ab, [0.5, 0, 1 - 0.2840])
+ lb.append(ac, [0, 0.5, 0.6895])
+ lb.append(ac, [0.5, 0, 1 - 0.6895])
- #create lattice vectors
- a1 = [a,0,0]
- a2 = [0,b,0]
- a3 = [0,0,c]
+ # create lattice vectors
+ a1 = [a, 0, 0]
+ a2 = [0, b, 0]
+ a3 = [0, 0, c]
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def PerovskiteTypeRhombohedral(aa,ab,ac,a,ang):
- #create lattice base
+
+def PerovskiteTypeRhombohedral(aa, ab, ac, a, ang):
+ # create lattice base
lb = LatticeBase()
- lb.append(aa,[0.,0.,0.])
- lb.append(ab,[0.5,0.5,0.5])
- lb.append(ac,[0.5,0.5,0.])
- lb.append(ac,[0.,0.5,0.5])
- lb.append(ac,[0.5,0.,0.5])
+ lb.append(aa, [0., 0., 0.])
+ lb.append(ab, [0.5, 0.5, 0.5])
+ lb.append(ac, [0.5, 0.5, 0.])
+ lb.append(ac, [0., 0.5, 0.5])
+ lb.append(ac, [0.5, 0., 0.5])
ca = numpy.cos(numpy.radians(ang))
cb = numpy.cos(numpy.radians(ang))
@@ -773,27 +886,31 @@ def PerovskiteTypeRhombohedral(aa,ab,ac,a,ang):
sb = numpy.sin(numpy.radians(ang))
sg = numpy.sin(numpy.radians(ang))
- a1 = a*numpy.array([1,0,0],dtype=numpy.double)
- a2 = a*numpy.array([cg,sg,0],dtype=numpy.double)
- a3 = a*numpy.array([cb , (ca-cb*cg)/sg , numpy.sqrt(1-ca**2-cb**2-cg**2+2*ca*cb*cg)/sg],dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ a1 = a * numpy.array([1, 0, 0], dtype=numpy.double)
+ a2 = a * numpy.array([cg, sg, 0], dtype=numpy.double)
+ a3 = a * numpy.array([
+ cb,
+ (ca - cb * cg) / sg,
+ numpy.sqrt(1 - ca ** 2 - cb ** 2 - cg ** 2 + 2 * ca * cb * cg) / sg],
+ dtype=numpy.double)
+ l = Lattice(a1, a2, a3, base=lb)
return l
-def GeTeRhombohedral(aa,ab,a,ang,x=0.237):
- #create lattice base
+def GeTeRhombohedral(aa, ab, a, ang, x=0.237):
+ # create lattice base
lb = LatticeBase()
- lb.append(aa,[0.-x,0.-x,0.-x])
- lb.append(aa,[0.5-x,0.5-x,0.0-x])
- lb.append(aa,[0.5-x,0.-x,0.5-x])
- lb.append(aa,[0.0-x,0.5-x,0.5-x])
- lb.append(ab,[0.+x,0.+x,0.+x])
- lb.append(ab,[0.5+x,0.5+x,0.0+x])
- lb.append(ab,[0.5+x,0.+x,0.5+x])
- lb.append(ab,[0.0+x,0.5+x,0.5+x])
-
- #create lattice vectors
+ lb.append(aa, [0. - x, 0. - x, 0. - x])
+ lb.append(aa, [0.5 - x, 0.5 - x, 0.0 - x])
+ lb.append(aa, [0.5 - x, 0. - x, 0.5 - x])
+ lb.append(aa, [0.0 - x, 0.5 - x, 0.5 - x])
+ lb.append(ab, [0. + x, 0. + x, 0. + x])
+ lb.append(ab, [0.5 + x, 0.5 + x, 0.0 + x])
+ lb.append(ab, [0.5 + x, 0. + x, 0.5 + x])
+ lb.append(ab, [0.0 + x, 0.5 + x, 0.5 + x])
+
+ # create lattice vectors
ca = numpy.cos(numpy.radians(ang))
cb = numpy.cos(numpy.radians(ang))
cg = numpy.cos(numpy.radians(ang))
@@ -801,78 +918,83 @@ def GeTeRhombohedral(aa,ab,a,ang,x=0.237):
sb = numpy.sin(numpy.radians(ang))
sg = numpy.sin(numpy.radians(ang))
- a1 = a*numpy.array([1,0,0],dtype=numpy.double)
- a2 = a*numpy.array([cg,sg,0],dtype=numpy.double)
- a3 = a*numpy.array([cb , (ca-cb*cg)/sg , numpy.sqrt(1-ca**2-cb**2-cg**2+2*ca*cb*cg)/sg],dtype=numpy.double)
+ a1 = a * numpy.array([1, 0, 0], dtype=numpy.double)
+ a2 = a * numpy.array([cg, sg, 0], dtype=numpy.double)
+ a3 = a * numpy.array([
+ cb,
+ (ca - cb * cg) / sg,
+ numpy.sqrt(1 - ca ** 2 - cb ** 2 - cg ** 2 + 2 * ca * cb * cg) / sg],
+ dtype=numpy.double)
- l = Lattice(a1,a2,a3,base=lb)
+ l = Lattice(a1, a2, a3, base=lb)
+
+ return l
- return l
-def MagnetiteLattice( aa , ab , ac , a ,x = 0.255):
+def MagnetiteLattice(aa, ab, ac, a, x=0.255):
lb = LatticeBase()
- #Fe1
- lb.append(aa,[0.125,0.125,0.125])
- lb.append(aa,[0.875,0.375,0.375])
- lb.append(aa,[0.375,.875,.375])
- lb.append(aa,[0.375,0.375,.875])
- lb.append(aa,[.875,.875,.875])
- lb.append(aa,[.125,.625,.625])
- lb.append(aa,[.625,.125,.625])
- lb.append(aa,[.625,.625,.125])
- #Fe2
- lb.append(ab,[0.5,0.5,0.5])
- lb.append(ab,[.5,0.75,0.75])
- lb.append(ab,[0.75,0.75,0.5])
- lb.append(ab,[0.75,0.5,0.75])
- lb.append(ab,[0.5,0.25,.25])
- lb.append(ab,[.25,.25,.5])
- lb.append(ab,[.25,.5,.25])
- lb.append(ab,[.5,0,0])
- lb.append(ab,[.75,.25,0])
- lb.append(ab,[.75,0,.25])
- lb.append(ab,[.25,.75,0])
- lb.append(ab,[.25,0,.75])
- lb.append(ab,[0,.5,0])
- lb.append(ab,[0,.75,.25])
- lb.append(ab,[0,.25,.75])
- lb.append(ab,[0,0,.5])
- #O
- lb.append(ac,[x,x,x])
- lb.append(ac,[1-x,x+0.25,x+0.25])
- lb.append(ac,[1-x+0.25,1-x+0.25,x])
- lb.append(ac,[x+0.25,1-x,x+0.25])
- lb.append(ac,[x,1-x+0.25,1-x+0.25])
- lb.append(ac,[x+0.25,x+0.25,1-x])
- lb.append(ac,[1-x+0.25,x,1-x+0.25])
- lb.append(ac,[1-x,1-x,1-x])
- lb.append(ac,[x,.75-x,.75-x])
- lb.append(ac,[x-.25,x-.25,1-x])
- lb.append(ac,[.75-x,x,.75-x])
- lb.append(ac,[1-x,x-.25,x-.25])
- lb.append(ac,[.75-x,.75-x,x])
- lb.append(ac,[x-.25,1-x,x-.25])
- lb.append(ac,[x,.5+x,.5+x])
- lb.append(ac,[1-x+.25,.25+x,.5+x])
- lb.append(ac,[.25+x,.5-x,x-.25])
- lb.append(ac,[x+.25,x-.25,.5-x])
- lb.append(ac,[1-x+.25,.5+x,1-.25-x])
- lb.append(ac,[1-x,.5-x,.5-x])
- lb.append(ac,[x-.25,.25+x,.5-x])
- lb.append(ac,[.75-x,.5+x,1-x+.25])
- lb.append(ac,[.75-x,1-x+.25,.5+x])
- lb.append(ac,[x-.25,.5-x,.25+x])
- lb.append(ac,[.5+x,x,.5+x])
- lb.append(ac,[.5-x,.25+x,x-.25])
- lb.append(ac,[.5+x,1-x+.25,.75-x])
- lb.append(ac,[.5-x,1-x,.5-x])
- lb.append(ac,[.5+x,.75-x,1-x+.25])
- lb.append(ac,[.5-x,x-.25,x+.25])
- lb.append(ac,[.5+x,.5+x,x])
- lb.append(ac,[.5-x,.5-x,1-x])
-
- a1=[ a , 0 , 0 ]
- a2=[ 0 , a , 0 ]
- a3=[ 0 , 0 , a ]
- l = Lattice(a1,a2,a3,base=lb)
- return l
\ No newline at end of file
+ # Fe1
+ lb.append(aa, [0.125, 0.125, 0.125])
+ lb.append(aa, [0.875, 0.375, 0.375])
+ lb.append(aa, [0.375, .875, .375])
+ lb.append(aa, [0.375, 0.375, .875])
+ lb.append(aa, [.875, .875, .875])
+ lb.append(aa, [.125, .625, .625])
+ lb.append(aa, [.625, .125, .625])
+ lb.append(aa, [.625, .625, .125])
+ # Fe2
+ lb.append(ab, [0.5, 0.5, 0.5])
+ lb.append(ab, [.5, 0.75, 0.75])
+ lb.append(ab, [0.75, 0.75, 0.5])
+ lb.append(ab, [0.75, 0.5, 0.75])
+ lb.append(ab, [0.5, 0.25, .25])
+ lb.append(ab, [.25, .25, .5])
+ lb.append(ab, [.25, .5, .25])
+ lb.append(ab, [.5, 0, 0])
+ lb.append(ab, [.75, .25, 0])
+ lb.append(ab, [.75, 0, .25])
+ lb.append(ab, [.25, .75, 0])
+ lb.append(ab, [.25, 0, .75])
+ lb.append(ab, [0, .5, 0])
+ lb.append(ab, [0, .75, .25])
+ lb.append(ab, [0, .25, .75])
+ lb.append(ab, [0, 0, .5])
+ # O
+ lb.append(ac, [x, x, x])
+ lb.append(ac, [1 - x, x + 0.25, x + 0.25])
+ lb.append(ac, [1 - x + 0.25, 1 - x + 0.25, x])
+ lb.append(ac, [x + 0.25, 1 - x, x + 0.25])
+ lb.append(ac, [x, 1 - x + 0.25, 1 - x + 0.25])
+ lb.append(ac, [x + 0.25, x + 0.25, 1 - x])
+ lb.append(ac, [1 - x + 0.25, x, 1 - x + 0.25])
+ lb.append(ac, [1 - x, 1 - x, 1 - x])
+ lb.append(ac, [x, .75 - x, .75 - x])
+ lb.append(ac, [x - .25, x - .25, 1 - x])
+ lb.append(ac, [.75 - x, x, .75 - x])
+ lb.append(ac, [1 - x, x - .25, x - .25])
+ lb.append(ac, [.75 - x, .75 - x, x])
+ lb.append(ac, [x - .25, 1 - x, x - .25])
+ lb.append(ac, [x, .5 + x, .5 + x])
+ lb.append(ac, [1 - x + .25, .25 + x, .5 + x])
+ lb.append(ac, [.25 + x, .5 - x, x - .25])
+ lb.append(ac, [x + .25, x - .25, .5 - x])
+ lb.append(ac, [1 - x + .25, .5 + x, 1 - .25 - x])
+ lb.append(ac, [1 - x, .5 - x, .5 - x])
+ lb.append(ac, [x - .25, .25 + x, .5 - x])
+ lb.append(ac, [.75 - x, .5 + x, 1 - x + .25])
+ lb.append(ac, [.75 - x, 1 - x + .25, .5 + x])
+ lb.append(ac, [x - .25, .5 - x, .25 + x])
+ lb.append(ac, [.5 + x, x, .5 + x])
+ lb.append(ac, [.5 - x, .25 + x, x - .25])
+ lb.append(ac, [.5 + x, 1 - x + .25, .75 - x])
+ lb.append(ac, [.5 - x, 1 - x, .5 - x])
+ lb.append(ac, [.5 + x, .75 - x, 1 - x + .25])
+ lb.append(ac, [.5 - x, x - .25, x + .25])
+ lb.append(ac, [.5 + x, .5 + x, x])
+ lb.append(ac, [.5 - x, .5 - x, 1 - x])
+
+ a1 = [a, 0, 0]
+ a2 = [0, a, 0]
+ a3 = [0, 0, a]
+ l = Lattice(a1, a2, a3, base=lb)
+ return l
diff --git a/xrayutilities/materials/material.py b/xrayutilities/materials/material.py
index 121c35f..621ae8c 100644
--- a/xrayutilities/materials/material.py
+++ b/xrayutilities/materials/material.py
@@ -14,7 +14,7 @@
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
# Copyright (C) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
-# Copyright (C) 2009-2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2009-2012,2014 Dominik Kriegner <dominik.kriegner at gmail.com>
# Copyright (C) 2012 Tanja Etzelstorfer <tanja.etzelstorfer at jku.at>
"""
@@ -25,6 +25,8 @@ import copy
import numpy
import scipy.optimize
import warnings
+import operator
+import numbers
from . import lattice
from . import elements
@@ -33,18 +35,20 @@ from .. import utilities
from .. import config
from ..exception import InputError
-map_ijkl2ij = {"00":0,"11":1,"22":2,
- "12":3,"20":4,"01":5,
- "21":6,"02":7,"10":8}
-map_ij2ijkl = {"0":[0,0],"1":[1,1],"2":[2,2],
- "3":[1,2],"4":[2,0],"5":[0,1],
- "6":[2,1],"7":[0,2],"8":[1,0]}
+map_ijkl2ij = {"00": 0, "11": 1, "22": 2,
+ "12": 3, "20": 4, "01": 5,
+ "21": 6, "02": 7, "10": 8}
+map_ij2ijkl = {"0": [0, 0], "1": [1, 1], "2": [2, 2],
+ "3": [1, 2], "4": [2, 0], "5": [0, 1],
+ "6": [2, 1], "7": [0, 2], "8": [1, 0]}
+
+
+def index_map_ijkl2ij(i, j):
+ return map_ijkl2ij["%i%i" % (i, j)]
-def index_map_ijkl2ij(i,j):
- return map_ijkl2ij["%i%i" %(i,j)]
def index_map_ij2ijkl(ij):
- return map_ij2ijkl["%i" %ij]
+ return map_ij2ijkl["%i" % ij]
def Cij2Cijkl(cij):
@@ -59,25 +63,26 @@ def Cij2Cijkl(cij):
cijkl .............. (3,3,3,3) cijkl tensor as numpy array
"""
- #first have to build a 9x9 matrix from the 6x6 one
- m = numpy.zeros((9,9),dtype=numpy.double)
- m[0:6,0:6] = cij[:,:]
- m[6:9,0:6] = cij[3:6,:]
- m[0:6,6:9] = cij[:,3:6]
- m[6:9,6:9] = cij[3:6,3:6]
-
- #now create the full tensor
- cijkl = numpy.zeros((3,3,3,3),dtype=numpy.double)
-
- for i in range(0,3):
- for j in range(0,3):
- for k in range(0,3):
- for l in range(0,3):
- mi = index_map_ijkl2ij(i,j)
- mj = index_map_ijkl2ij(k,l)
- cijkl[i,j,k,l] = m[mi,mj]
+ # first have to build a 9x9 matrix from the 6x6 one
+ m = numpy.zeros((9, 9), dtype=numpy.double)
+ m[0:6, 0:6] = cij[:, :]
+ m[6:9, 0:6] = cij[3:6, :]
+ m[0:6, 6:9] = cij[:, 3:6]
+ m[6:9, 6:9] = cij[3:6, 3:6]
+
+ # now create the full tensor
+ cijkl = numpy.zeros((3, 3, 3, 3), dtype=numpy.double)
+
+ for i in range(0, 3):
+ for j in range(0, 3):
+ for k in range(0, 3):
+ for l in range(0, 3):
+ mi = index_map_ijkl2ij(i, j)
+ mj = index_map_ijkl2ij(k, l)
+ cijkl[i, j, k, l] = m[mi, mj]
return cijkl
+
def Cijkl2Cij(cijkl):
"""
Converts the full rank 4 tensor of the elastic constants to
@@ -90,26 +95,28 @@ def Cijkl2Cij(cijkl):
cij ................ (6,6) cij matrix as a numpy array
"""
- #build the temporary 9x9 matrix
- m = numpy.zeros((9,9),dtype=numpy.double)
+ # build the temporary 9x9 matrix
+ m = numpy.zeros((9, 9), dtype=numpy.double)
- for i in range(0,9):
- for j in range(0,9):
+ for i in range(0, 9):
+ for j in range(0, 9):
ij = index_map_ij2ijkl(i)
kl = index_map_ij2ijkl(j)
- m[i,j] = cijkl[ij[0],ij[1],kl[0],kl[1]]
+ m[i, j] = cijkl[ij[0], ij[1], kl[0], kl[1]]
- cij = m[0:6,0:6]
+ cij = m[0:6, 0:6]
return cij
+
class Material(object):
- def __init__(self,name,lat,cij=None,thetaDebye=None):
- if cij==None:
- self.cij = numpy.zeros((6,6),dtype=numpy.double)
- elif isinstance(cij,list):
- self.cij = numpy.array(cij,dtype=numpy.double)
- elif isinstance(cij,numpy.ndarray):
+
+ def __init__(self, name, lat, cij=None, thetaDebye=None):
+ if cij is None:
+ self.cij = numpy.zeros((6, 6), dtype=numpy.double)
+ elif isinstance(cij, list):
+ self.cij = numpy.array(cij, dtype=numpy.double)
+ elif isinstance(cij, numpy.ndarray):
self.cij = cij
else:
raise TypeError("Elastic constants must be a list or numpy array!")
@@ -119,22 +126,21 @@ class Material(object):
self.rlattice = lat.ReciprocalLattice()
self.cijkl = Cij2Cijkl(self.cij)
self.transform = None
- if numpy.isscalar(thetaDebye):
+ if isinstance(thetaDebye, numbers.Number):
self.thetaDebye = float(thetaDebye)
else:
self.thetaDebye = thetaDebye
-
- def __getattr__(self,name):
+ def __getattr__(self, name):
if name.startswith("c"):
index = name[1:]
- if len(index)>2:
+ if len(index) > 2:
raise AttributeError("Cij indices must be between 1 and 6")
- i=int(index[0])
- j=int(index[1])
+ i = int(index[0])
+ j = int(index[1])
- if i>6 or i<1 or j>6 or j<1:
+ if i > 6 or i < 1 or j > 6 or j < 1:
raise AttributeError("Cij indices must be between 1 and 6")
if self.transform:
@@ -142,16 +148,16 @@ class Material(object):
else:
cij = self.cij
- return cij[i-1,j-1]
+ return cij[i - 1, j - 1]
def _getmu(self):
- return self.cij[3,3]
+ return self.cij[3, 3]
def _getlam(self):
- return self.cij[0,1]
+ return self.cij[0, 1]
def _getnu(self):
- return self.lam/2./(self.mu+self.lam)
+ return self.lam / 2. / (self.mu + self.lam)
def _geta1(self):
return self.lattice.a1
@@ -174,9 +180,9 @@ class Material(object):
def _get_matrixB(self):
return self.rlattice.transform.matrix
- mu = property(_getmu)
+ mu = property(_getmu)
lam = property(_getlam)
- nu = property(_getnu)
+ nu = property(_getnu)
a1 = property(_geta1)
a2 = property(_geta2)
a3 = property(_geta3)
@@ -185,7 +191,7 @@ class Material(object):
b3 = property(_getb3)
B = property(_get_matrixB)
- def Q(self,*hkl):
+ def Q(self, *hkl):
"""
Return the Q-space position for a certain material.
@@ -194,76 +200,201 @@ class Material(object):
( or Q(h,k,l) is also possible)
"""
- if len(hkl)<3:
+ if len(hkl) < 3:
hkl = hkl[0]
- if len(hkl)<3:
+ if len(hkl) < 3:
raise InputError("need 3 indices for the lattice point")
- p = self.rlattice.GetPoint(hkl[0],hkl[1],hkl[2])
+ p = self.rlattice.GetPoint(hkl[0], hkl[1], hkl[2])
return p
- def delta(self,en="config"):
+ def environment(self, *pos, **kwargs):
+ """
+ Returns a list of neighboring atoms for a given position within the the
+ unit cell.
+
+ Parameters
+ ----------
+ pos: list or numpy array with the fractional coordinated in the
+ unit cell
+
+ keyword arguments:
+ maxdist: maximum distance wanted in the list of neighbors
+ (default: 7)
+
+ Returns
+ -------
+ list of tuples with (distance,atomType,multiplicity) giving distance
+ (sorted) and type of neighboring atoms together with the amount of
+ atoms at the given distance
+
+ """
+
+ for k in kwargs.keys():
+ if k not in ['maxdist']:
+ raise Exception("unknown keyword argument given: allowed is"
+ "only 'maxdist': maximum distance needed in "
+ "the output")
+
+ # kwargs
+ if "maxdist" in kwargs:
+ maxdist = kwargs['maxdist']
+ else:
+ maxdist = 7
+
+ if len(pos) < 3:
+ pos = pos[0]
+ if len(pos) < 3:
+ raise InputError("need 3 coordinates of the "
+ "reference position")
+
+ refpos = self.lattice.a1 * \
+ pos[0] + self.lattice.a2 * pos[1] + self.lattice.a3 * pos[2]
+
+ l = []
+ Na = 2 * int(numpy.ceil(maxdist / numpy.linalg.norm(self.lattice.a1)))
+ Nb = 2 * int(numpy.ceil(maxdist / numpy.linalg.norm(self.lattice.a2)))
+ Nc = 2 * int(numpy.ceil(maxdist / numpy.linalg.norm(self.lattice.a3)))
+ if numpy.iterable(self.lattice.base):
+ for a, p, o, b in self.lattice.base:
+ ucpos = (self.lattice.a1 * p[0] +
+ self.lattice.a2 * p[1] +
+ self.lattice.a3 * p[2])
+ for i in range(-Na, Na + 1):
+ for j in range(-Nb, Nb + 1):
+ for k in range(-Nc, Nc + 1):
+ atpos = ucpos + (self.lattice.a1 * i +
+ self.lattice.a2 * j +
+ self.lattice.a3 * k)
+ distance = numpy.linalg.norm(atpos - refpos)
+ if distance <= maxdist:
+ l.append((distance, a))
+ else:
+ for i in range(-Na, Na + 1):
+ for j in range(-Nb, Nb + 1):
+ for k in range(-Nc, Nc + 1):
+ atpos = (self.lattice.a1 * i +
+ self.lattice.a2 * j +
+ self.lattice.a3 * k)
+ distance = numpy.linalg.norm(atpos - refpos)
+ if distance <= maxdist:
+ l.append((distance, '__dummy__'))
+
+ # sort
+ l.sort(key=operator.itemgetter(1))
+ l.sort(key=operator.itemgetter(0))
+ rl = []
+ mult = 1
+ for i in range(1, len(l)):
+ if numpy.abs(l[i - 1][0] - l[i][0]) < config.EPSILON:
+ mult += 1
+ else:
+ rl.append((l[i - 1][0], l[i - 1][1], mult))
+ mult = 1
+ rl.append((l[-1][0], l[-1][1], mult))
+
+ return rl
+
+ def planeDistance(self, *hkl):
+ """
+ determines the lattice plane spacing for the planes specified by (hkl)
+
+ Parameters
+ ----------
+ h,k,l: Miller indices of the lattice planes given either as
+ list,tuple or seperate arguments
+
+ Returns
+ -------
+ d: the lattice plane spacing as float
+
+ Examples
+ --------
+ >>> xu.materials.Si.planeDistance(0,0,4)
+ 1.3577600000000001
+
+ or
+
+ >>> xu.materials.Si.planeDistance((1,1,1))
+ 3.1356124059796255
+
+ """
+ if len(hkl) < 3:
+ hkl = hkl[0]
+ if len(hkl) < 3:
+ raise InputError("need 3 indices for the lattice point")
+
+ d = 2 * numpy.pi / numpy.linalg.norm(self.rlattice.GetPoint(hkl))
+
+ return d
+
+ def delta(self, en="config"):
"""
function to calculate the real part of the deviation of the
refractive index from 1 (n=1-delta+i*beta)
Parameter
---------
- en: x-ray energy eV,
- if omitted the value from the xrayutilities configuration is used
+ en: x-ray energy eV, if omitted the value from the xrayutilities
+ configuration is used
Returns
-------
delta (float)
"""
- r_e = 2.8179402894e-15 * 1e10 # angstrom (classical electron radius) r_e = 1/(4pi*eps_0)*e^2/(m_e*c^2)
+ # angstrom (classical electron radius) r_e =
+ # 1/(4pi*eps_0)*e^2/(m_e*c^2)
+ r_e = 2.8179402894e-15 * 1e10
- if en=="config":
+ if en == "config":
en = utilities.energy(config.ENERGY)
- lam = utilities.lam2en(en)
+ lam = utilities.en2lam(en)
delta = 0.
for atpos in self.lattice.base:
at = atpos[0]
- delta += numpy.real(at.f(0.,en))
+ delta += numpy.real(at.f(0., en))
- delta *= r_e/(2*numpy.pi)*lam**2/self.lattice.UnitCellVolume()
+ delta *= r_e / (2 * numpy.pi) * lam ** 2 / \
+ self.lattice.UnitCellVolume()
return delta
- def beta(self,en="config"):
+ def beta(self, en="config"):
"""
function to calculate the imaginary part of the deviation
of the refractive index from 1 (n=1-delta+i*beta)
Parameter
---------
- en: x-ray energy eV,
- if omitted the value from the xrayutilities configuration is used
+ en: x-ray energy eV, if omitted the value from the xrayutilities
+ configuration is used
Returns
-------
beta (float)
"""
-
- r_e = 1/(4*numpy.pi*scipy.constants.epsilon_0)*scipy.constants.e**2/(scipy.constants.electron_mass*scipy.constants.speed_of_light**2)*1e10
- # angstrom (classical electron radius) r_e = 1/(4pi*eps_0)*e^2/(m_e*c^2)
- if en=="config":
+ c = scipy.constants
+ r_e = 1 / (4 * numpy.pi * c.epsilon_0) * c.e ** 2 / \
+ (c.electron_mass * c.speed_of_light ** 2) * 1e10
+ # angstrom (classical electron radius) r_e =
+ # 1/(4pi*eps_0)*e^2/(m_e*c^2)
+ if en == "config":
en = utilities.energy(config.ENERGY)
- lam = utilities.lam2en(en)
+ lam = utilities.en2lam(en)
beta = 0.
for atpos in self.lattice.base:
at = atpos[0]
- beta += numpy.imag(at.f(0.,en))
+ beta += numpy.imag(at.f(0., en))
- beta *= r_e/(2*numpy.pi)*lam**2/self.lattice.UnitCellVolume()
+ beta *= r_e / (2 * numpy.pi) * lam ** 2 / self.lattice.UnitCellVolume()
return beta
- def chih(self,q,en="config",temp=0,polarization='S'):
+ def chih(self, q, en="config", temp=0, polarization='S'):
"""
calculates the complex polarizability of a material for a certain
momentum transfer and energy
@@ -271,8 +402,8 @@ class Material(object):
Parameter
---------
q: momentum transfer in (1/A)
- en: xray energy in eV,
- if omitted the value from the xrayutilities configuration is used
+ en: xray energy in eV, if omitted the value from the xrayutilities
+ configuration is used
temp: temperature used for Debye-Waller-factor calculation
polarization: either 'S' (default) sigma or 'P' pi polarization
@@ -281,93 +412,98 @@ class Material(object):
(abs(chih_real),abs(chih_imag)) complex polarizability
"""
- if isinstance(q,(list,tuple)):
- q = numpy.array(q,dtype=numpy.double)
- elif isinstance(q,numpy.ndarray):
+ if isinstance(q, (list, tuple)):
+ q = numpy.array(q, dtype=numpy.double)
+ elif isinstance(q, numpy.ndarray):
pass
else:
raise TypeError("q must be a list or numpy array!")
- if en=="config":
+ if en == "config":
en = utilities.energy(config.ENERGY)
- if self.lattice.base==None:
- return (0,0)
+ if self.lattice.base is None:
+ return (0, 0)
- #Debye Waller factor calculation
- if temp!=0 and self.thetaDebye:
+ # Debye Waller factor calculation
+ if temp != 0 and self.thetaDebye:
# W(q) = 3/2* hbar^2*q^2/(m*kB*tD) * (D1(tD/T)/(tD/T) + 1/4)
# DWF = exp(-W(q)) consistent with Vaclav H. and several books
# -> do not trust Wikipedia!?
hbar = scipy.constants.hbar
kb = scipy.constants.Boltzmann
- x = self.thetaDebye/float(temp)
+ x = self.thetaDebye / float(temp)
m = 0.
- for a,p,o,b in self.lattice.base:
+ for a, p, o, b in self.lattice.base:
m += a.weight
- m = m/len(self.lattice.base)
- exponentf = 3/2.*hbar**2*1.0e20/(m*kb*self.thetaDebye) * ( math.Debye1(x)/x + 0.25)
+ m = m / len(self.lattice.base)
+ exponentf = 3 / 2. * hbar ** 2 * 1.0e20 / \
+ (m * kb * self.thetaDebye) * (math.Debye1(x) / x + 0.25)
if config.VERBOSITY >= config.DEBUG:
- print("XU.materials.StructureFactor: DWF = exp(-W*q**2) W= %g"%exponentf)
- dwf = numpy.exp(-exponentf*math.VecNorm(q)**2)
+ print("XU.materials.StructureFactor: DWF = exp(-W*q**2) W= %g"
+ % exponentf)
+ dwf = numpy.exp(-exponentf * math.VecNorm(q) ** 2)
else:
dwf = 1.0
- sr = 0.+0.j
- si = 0.+0.j
- for a,p,o,b in self.lattice.base: # a: atom, p: position, o: occupancy, b: temperatur-factor
+ sr = 0. + 0.j
+ si = 0. + 0.j
+ # a: atom, p: position, o: occupancy, b: temperatur-factor
+ for a, p, o, b in self.lattice.base:
r = self.lattice.GetPoint(p)
- if temp==0:
- dwf = numpy.exp(-b*math.VecNorm(q)**2/(4*numpy.pi)**2)
- fr = numpy.real(a.f(q,en))*o
- fi = numpy.imag(a.f(q,en))*o
- sr += fr*numpy.exp(-1.j*math.VecDot(q,r))*dwf
- si += fi*numpy.exp(-1.j*math.VecDot(q,r))*dwf
-
-
- #classical electron radius
- r_e = 1/(4*numpy.pi*scipy.constants.epsilon_0)*scipy.constants.e**2/(scipy.constants.electron_mass*scipy.constants.speed_of_light**2)*1e10
- lam = utilities.lam2en(en)
-
- f = -lam**2*r_e/(numpy.pi*self.lattice.UnitCellVolume())
- rchi = numpy.abs(f*sr)
- ichi = numpy.abs(f*si)
-
- return rchi,ichi
-
- def chi0(self,en="config"):
+ if temp == 0:
+ dwf = numpy.exp(-b * math.VecNorm(q) ** 2 /
+ (4 * numpy.pi) ** 2)
+ fr = numpy.real(a.f(q, en)) * o
+ fi = numpy.imag(a.f(q, en)) * o
+ sr += fr * numpy.exp(-1.j * math.VecDot(q, r)) * dwf
+ si += fi * numpy.exp(-1.j * math.VecDot(q, r)) * dwf
+
+ # classical electron radius
+ c = scipy.constants
+ r_e = 1 / (4 * numpy.pi * c.epsilon_0) * c.e ** 2 / \
+ (c.electron_mass * c.speed_of_light ** 2) * 1e10
+ lam = utilities.en2lam(en)
+
+ f = -lam ** 2 * r_e / (numpy.pi * self.lattice.UnitCellVolume())
+ rchi = numpy.abs(f * sr)
+ ichi = numpy.abs(f * si)
+
+ return rchi, ichi
+
+ def chi0(self, en="config"):
"""
calculates the complex chi_0 values often needed in simulations.
They are closely related to delta and beta
(n = 1 + chi_r0/2 + i*chi_i0/2 vs. n = 1 - delta + i*beta)
"""
- return (-2*self.delta(en)+2j*self.beta(en))
+ return (-2 * self.delta(en) + 2j * self.beta(en))
- def idx_refraction(self,en="config"):
+ def idx_refraction(self, en="config"):
"""
function to calculate the complex index of refraction of a material
in the x-ray range
Parameter
---------
- en: energy of the x-rays,
- if omitted the value from the xrayutilities configuration is used
+ en: energy of the x-rays, if omitted the value from the
+ xrayutilities configuration is used
Returns
-------
n (complex)
"""
- n = 1. - self.delta(en) + 1.j*self.beta(en)
+ n = 1. - self.delta(en) + 1.j * self.beta(en)
return n
- def critical_angle(self,en="config",deg=True):
+ def critical_angle(self, en="config", deg=True):
"""
calculate critical angle for total external reflection
Parameter
---------
- en: energy of the x-rays,
- if omitted the value from the xrayutilities configuration is used
+ en: energy of the x-rays, if omitted the value from the
+ xrayutilities configuration is used
deg: return angle in degree if True otherwise radians (default:True)
Returns
@@ -383,36 +519,38 @@ class Material(object):
return alphac
- def dTheta(self,Q,en="config"):
+ def dTheta(self, Q, en="config"):
"""
function to calculate the refractive peak shift
Parameter
---------
Q: momentum transfer (1/A)
- en: x-ray energy (eV),
- if omitted the value from the xrayutilities configuration is used
+ en: x-ray energy (eV), if omitted the value from the xrayutilities
+ configuration is used
Returns
-------
deltaTheta: peak shift in degree
"""
- if en=="config":
+ if en == "config":
en = utilities.energy(config.ENERGY)
- lam = utilities.lam2en(en)
- dth = numpy.degrees(2*self.delta(en)/numpy.sin(2*numpy.arcsin(lam*numpy.linalg.norm(Q)/(4*numpy.pi))))
+ lam = utilities.en2lam(en)
+ dth = numpy.degrees(
+ 2 * self.delta(en) / numpy.sin(2 * numpy.arcsin(
+ lam * numpy.linalg.norm(Q) / (4 * numpy.pi))))
return dth
def __str__(self):
- ostr ="Material: %s\n" %self.name
+ ostr = "Material: %s\n" % self.name
ostr += "Elastic constants:\n"
- ostr += "c11 = %e\n" %self.c11
- ostr += "c12 = %e\n" %self.c12
- ostr += "c44 = %e\n" %self.c44
- ostr += "mu = %e\n" %self.mu
- ostr += "lam = %e\n" %self.lam
- ostr += "nu = %e\n" %self.nu
+ ostr += "c11 = %e\n" % self.c11
+ ostr += "c12 = %e\n" % self.c12
+ ostr += "c44 = %e\n" % self.c44
+ ostr += "mu = %e\n" % self.mu
+ ostr += "lam = %e\n" % self.lam
+ ostr += "nu = %e\n" % self.nu
ostr += "Lattice:\n"
ostr += self.lattice.__str__()
ostr += "Reciprocal lattice:\n"
@@ -420,7 +558,7 @@ class Material(object):
return ostr
- def StructureFactor(self,q,en="config",temp=0):
+ def StructureFactor(self, q, en="config", temp=0):
"""
caluclates the structure factor of a material
for a certain momentum transfer and energy
@@ -430,8 +568,8 @@ class Material(object):
---------
q: vectorial momentum transfer (vectors as list,tuple
or numpy array are valid)
- en: energy in eV,
- if omitted the value from the xrayutilities configuration is used
+ en: energy in eV, if omitted the value from the xrayutilities
+ configuration is used
temp: temperature used for Debye-Waller-factor calculation
Returns
@@ -439,48 +577,53 @@ class Material(object):
the complex structure factor
"""
- if isinstance(q,(list,tuple)):
- q = numpy.array(q,dtype=numpy.double)
- elif isinstance(q,numpy.ndarray):
+ if isinstance(q, (list, tuple)):
+ q = numpy.array(q, dtype=numpy.double)
+ elif isinstance(q, numpy.ndarray):
pass
else:
raise TypeError("q must be a list or numpy array!")
- if en=="config":
+ if en == "config":
en = utilities.energy(config.ENERGY)
- if self.lattice.base==None: return 1.
+ if self.lattice.base is None:
+ return 1.
- #Debye Waller factor calculation
- if temp!=0 and self.thetaDebye:
+ # Debye Waller factor calculation
+ if temp != 0 and self.thetaDebye:
# W(q) = 3/2* hbar^2*q^2/(m*kB*tD) * (D1(tD/T)/(tD/T) + 1/4)
# DWF = exp(-W(q)) consistent with Vaclav H. and several books
# -> do not trust Wikipedia!?
hbar = scipy.constants.hbar
kb = scipy.constants.Boltzmann
- x = self.thetaDebye/float(temp)
+ x = self.thetaDebye / float(temp)
m = 0.
- for a,p,o,b in self.lattice.base:
+ for a, p, o, b in self.lattice.base:
m += a.weight
- m = m/len(self.lattice.base)
- exponentf = 3/2.*hbar**2*1.0e20/(m*kb*self.thetaDebye) * ( math.Debye1(x)/x + 0.25)
+ m = m / len(self.lattice.base)
+ exponentf = 3 / 2. * hbar ** 2 * 1.0e20 / \
+ (m * kb * self.thetaDebye) * (math.Debye1(x) / x + 0.25)
if config.VERBOSITY >= config.DEBUG:
- print("XU.materials.StructureFactor: DWF = exp(-W*q**2) W= %g"%exponentf)
- dwf = numpy.exp(-exponentf*math.VecNorm(q)**2)
+ print("XU.materials.StructureFactor: DWF = exp(-W*q**2) W= %g"
+ % exponentf)
+ dwf = numpy.exp(-exponentf * math.VecNorm(q) ** 2)
else:
dwf = 1.0
- s = 0.+0.j
- for a,p,o,b in self.lattice.base: # a: atom, p: position, o: occupancy, b: temperatur-factor
+ s = 0. + 0.j
+ # a: atom, p: position, o: occupancy, b: temperatur-factor
+ for a, p, o, b in self.lattice.base:
r = self.lattice.GetPoint(p)
- if temp==0:
- dwf = numpy.exp(-b*math.VecNorm(q)**2/(4*numpy.pi)**2)
- f = a.f(q,en)*o
- s += f*numpy.exp(-1.j*math.VecDot(q,r))*dwf
+ if temp == 0:
+ dwf = numpy.exp(-b * math.VecNorm(q) ** 2 /
+ (4 * numpy.pi) ** 2)
+ f = a.f(q, en) * o
+ s += f * numpy.exp(-1.j * math.VecDot(q, r)) * dwf
return s
- def StructureFactorForEnergy(self,q0,en,temp=0):
+ def StructureFactorForEnergy(self, q0, en, temp=0):
"""
caluclates the structure factor of a material
for a certain momentum transfer and a bunch of energies
@@ -496,43 +639,47 @@ class Material(object):
-------
complex valued structure factor array
"""
- if isinstance(q0,(list,tuple)):
- q = numpy.array(q0,dtype=numpy.double)
- elif isinstance(q0,numpy.ndarray):
+ if isinstance(q0, (list, tuple)):
+ q = numpy.array(q0, dtype=numpy.double)
+ elif isinstance(q0, numpy.ndarray):
q = q0
else:
raise TypeError("q must be a list or numpy array!")
qnorm = math.VecNorm(q)
- if isinstance(en,(list,tuple)):
- en = numpy.array(en,dtype=numpy.double)
- elif isinstance(en,numpy.ndarray):
+ if isinstance(en, (list, tuple)):
+ en = numpy.array(en, dtype=numpy.double)
+ elif isinstance(en, numpy.ndarray):
pass
else:
- raise TypeError("Energy data must be provided as a list or numpy array!")
+ raise TypeError("Energy data must be provided as a list "
+ "or numpy array!")
- if self.lattice.base==None: return numpy.ones(len(en))
+ if self.lattice.base is None:
+ return numpy.ones(len(en))
- #Debye Waller factor calculation
- if temp!=0 and self.thetaDebye:
+ # Debye Waller factor calculation
+ if temp != 0 and self.thetaDebye:
# W(q) = 3/2* hbar^2*q^2/(m*kB*tD) * (D1(tD/T)/(tD/T) + 1/4)
# DWF = exp(-W(q)) consistent with Vaclav H. and several books
# -> do not trust Wikipedia!?
hbar = scipy.constants.hbar
kb = scipy.constants.Boltzmann
- x = self.thetaDebye/float(temp)
+ x = self.thetaDebye / float(temp)
m = 0.
- for a,p,o,b in self.lattice.base:
+ for a, p, o, b in self.lattice.base:
m += a.weight
- m = m/len(self.lattice.base)
- exponentf = 3/2.*hbar**2*1.0e20/(m*kb*self.thetaDebye) * ( math.Debye1(x)/x + 0.25)
+ m = m / len(self.lattice.base)
+ exponentf = 3 / 2. * hbar ** 2 * 1.0e20 / \
+ (m * kb * self.thetaDebye) * (math.Debye1(x) / x + 0.25)
if config.VERBOSITY >= config.DEBUG:
- print("XU.materials.StructureFactor: DWF = exp(-W*q**2) W= %g"%exponentf)
- dwf = numpy.exp(-exponentf*qnorm**2)
+ print("XU.materials.StructureFactor: DWF = exp(-W*q**2) W= %g"
+ % exponentf)
+ dwf = numpy.exp(-exponentf * qnorm ** 2)
else:
dwf = 1.0
- # create list of different atoms and buffer the scattering factors
+ # create list of different atoms and buffer the scattering factors
atoms = []
f = []
types = []
@@ -541,22 +688,22 @@ class Material(object):
idx = atoms.index(at[0])
types.append(idx)
except ValueError:
- #add atom type to list and calculate the scattering factor
+ # add atom type to list and calculate the scattering factor
types.append(len(atoms))
- f.append( at[0].f(qnorm,en) )
+ f.append(at[0].f(qnorm, en))
atoms.append(at[0])
- s = 0.+0.j
+ s = 0. + 0.j
for i in range(len(self.lattice.base)):
- a,p,o,b = self.lattice.base[i]
- if temp==0:
- dwf = numpy.exp(-b*qnorm**2/(4*numpy.pi)**2)
+ a, p, o, b = self.lattice.base[i]
+ if temp == 0:
+ dwf = numpy.exp(-b * qnorm ** 2 / (4 * numpy.pi) ** 2)
r = self.lattice.GetPoint(p)
- s += f[types[i]]*o*dwf*numpy.exp(-1.j*math.VecDot(q,r))
+ s += f[types[i]] * o * dwf * numpy.exp(-1.j * math.VecDot(q, r))
return s
- def StructureFactorForQ(self,q,en0="config",temp=0):
+ def StructureFactorForQ(self, q, en0="config", temp=0):
"""
caluclates the structure factor of a material
for a bunch of momentum transfers and a certain energy
@@ -567,46 +714,50 @@ class Material(object):
list of vectores (list, tuple or array) of length 3
e.g.: (Si.Q(0,0,4),Si.Q(0,0,4.1),...) or
numpy.array([Si.Q(0,0,4),Si.Q(0,0,4.1)])
- en0: energy value in eV,
- if omitted the value from the xrayutilities configuration is used
+ en0: energy value in eV, if omitted the value from the xrayutilities
+ configuration is used
temp: temperature used for Debye-Waller-factor calculation
Returns
-------
complex valued structure factor array
"""
- if isinstance(q,(list,tuple)):
- q = numpy.array(q,dtype=numpy.double)
- elif isinstance(q,numpy.ndarray):
+ if isinstance(q, (list, tuple)):
+ q = numpy.array(q, dtype=numpy.double)
+ elif isinstance(q, numpy.ndarray):
pass
else:
raise TypeError("q must be a list or numpy array!")
if len(q.shape) != 2:
- raise ValueError("q does not have the correct shape (shape = %s)" %str(q.shape))
+ raise ValueError("q does not have the correct shape (shape = %s)"
+ % str(q.shape))
qnorm = numpy.zeros(len(q))
for j in range(len(q)):
qnorm[j] = numpy.linalg.norm(q[j])
- if en0=="config":
+ if en0 == "config":
en0 = utilities.energy(config.ENERGY)
- if self.lattice.base==None: return numpy.ones(len(q))
+ if self.lattice.base is None:
+ return numpy.ones(len(q))
- #Debye Waller factor calculation
- if temp!=0 and self.thetaDebye:
+ # Debye Waller factor calculation
+ if temp != 0 and self.thetaDebye:
# W(q) = 3/2* hbar^2*q^2/(m*kB*tD) * (D1(tD/T)/(tD/T) + 1/4)
# DWF = exp(-W(q)) consistent with Vaclav H. and several books
# -> do not trust Wikipedia!?
hbar = scipy.constants.hbar
kb = scipy.constants.Boltzmann
- x = self.thetaDebye/float(temp)
+ x = self.thetaDebye / float(temp)
m = 0.
- for a,p,o,b in self.lattice.base:
+ for a, p, o, b in self.lattice.base:
m += a.weight
- m = m/len(self.lattice.base)
- exponentf = 3/2.*hbar**2*1.0e20/(m*kb*self.thetaDebye) * ( math.Debye1(x)/x + 0.25)
+ m = m / len(self.lattice.base)
+ exponentf = 3 / 2. * hbar ** 2 * 1.0e20 / \
+ (m * kb * self.thetaDebye) * (math.Debye1(x) / x + 0.25)
if config.VERBOSITY >= config.DEBUG:
- print("XU.materials.StructureFactor: DWF = exp(-W*q**2) W= %g"%exponentf)
+ print("XU.materials.StructureFactor: DWF = exp(-W*q**2) W= %g"
+ % exponentf)
else:
exponentf = 1.0
@@ -619,54 +770,68 @@ class Material(object):
idx = atoms.index(at[0])
types.append(idx)
except ValueError:
- #add atom type to list and calculate the scattering factor
+ # add atom type to list and calculate the scattering factor
types.append(len(atoms))
f_q = at[0].f0(qnorm)
- f.append( (f_q + at[0].f1(en0) +1.j*at[0].f2(en0)) )
+ f.append((f_q + at[0].f1(en0) + 1.j * at[0].f2(en0)))
atoms.append(at[0])
- s = 0.+0.j
+ s = 0. + 0.j
for i in range(len(self.lattice.base)):
- a,p,o,b = self.lattice.base[i]
+ a, p, o, b = self.lattice.base[i]
- if temp!=0 and self.thetaDebye:
- dwf = numpy.exp(-exponentf*qnorm**2)
+ if temp != 0 and self.thetaDebye:
+ dwf = numpy.exp(-exponentf * qnorm ** 2)
else:
- dwf = numpy.exp(-b*qnorm**2/(4*numpy.pi)**2)
+ dwf = numpy.exp(-b * qnorm ** 2 / (4 * numpy.pi) ** 2)
r = self.lattice.GetPoint(p)
- s += f[types[i]]*o*numpy.exp(-1.j*numpy.dot(q,r))*dwf
+ s += f[types[i]] * o * numpy.exp(-1.j * numpy.dot(q, r)) * dwf
return s
- # still a lot of overhead, because normally we do have 2 different types of atoms in a 8 atom base, but we calculate all 8 times which is obviously not necessary. One would have to reorganize the things in the LatticeBase class, and introduce something like an atom type and than only store the type in the List.
+ # still a lot of overhead, because normally we do have 2 different
+ # types of atoms in a 8 atom base, but we calculate all 8 times which
+ # is obviously not necessary. One would have to reorganize the things
+ # in the LatticeBase class, and introduce something like an atom type
+ # and than only store the type in the List.
- def ApplyStrain(self,strain,**keyargs):
- #let strain act on the base vectors
+ def ApplyStrain(self, strain):
+ """
+ Applies a certain strain on the lattice of the material. The result is
+ a change in the base vectors of the real space as well as reciprocal
+ space lattice. The full strain matrix (3x3) needs to be given. Note:
+ NO elastic response of the material will be considered!
+ """
+ # let strain act on the base vectors
self.lattice.ApplyStrain(strain)
- #recalculate the reciprocal lattice
+ # recalculate the reciprocal lattice
self.rlattice = self.lattice.ReciprocalLattice()
- def GetMismatch(self,mat):
+ def GetMismatch(self, mat):
"""
Calculate the mismatch strain between the material and a second
material
"""
- raise NotImplementedError("XU.material.GetMismatch: not implemented yet")
+ raise NotImplementedError("XU.material.GetMismatch: "
+ "not implemented yet")
def distances(self):
"""
- function to obtain distances of atoms in the crystal up to the unit cell size (largest value of a,b,c is the cut-off)
+ function to obtain distances of atoms in the crystal up to the unit
+ cell size (largest value of a,b,c is the cut-off)
- returns a list of tuples with distance d and number of occurence n
+ returns a list of tuples with distance d and number of occurence n
[(d1,n1),(d2,n2),...]
- Note: if the base of the material is empty the list will be empty
+ Note: if the base of the material is empty the list will be empty
"""
if not self.lattice.base:
return []
- cutoff = numpy.max((numpy.linalg.norm(self.lattice.a1), numpy.linalg.norm(self.lattice.a2), numpy.linalg.norm(self.lattice.a3)))
+ cutoff = numpy.max((numpy.linalg.norm(self.lattice.a1),
+ numpy.linalg.norm(self.lattice.a2),
+ numpy.linalg.norm(self.lattice.a3)))
tmp_data = []
@@ -675,29 +840,32 @@ class Material(object):
for j in range(len(self.lattice.base)):
at2 = self.lattice.base[j]
dis = numpy.linalg.norm(self.lattice.GetPoint(at1[1] - at2[1]))
- dis2 = numpy.linalg.norm(self.lattice.GetPoint(at1[1] - at2[1]+numpy.array((1,0,0))))
- dis3 = numpy.linalg.norm(self.lattice.GetPoint(at1[1] - at2[1]+numpy.array((0,1,0))))
- dis4 = numpy.linalg.norm(self.lattice.GetPoint(at1[1] - at2[1]+numpy.array((0,0,1))))
- dis5 = numpy.linalg.norm(self.lattice.GetPoint(at1[1] - at2[1]+numpy.array((-1,0,0))))
- dis6 = numpy.linalg.norm(self.lattice.GetPoint(at1[1] - at2[1]+numpy.array((0,-1,0))))
- dis7 = numpy.linalg.norm(self.lattice.GetPoint(at1[1] - at2[1]+numpy.array((0,0,-1))))
- distances = [dis,dis2,dis3,dis4,dis5,dis6,dis7]
-
- distances.sort()
+ dis2 = numpy.linalg.norm(self.lattice.GetPoint(
+ at1[1] - at2[1] + numpy.array((1, 0, 0))))
+ dis3 = numpy.linalg.norm(self.lattice.GetPoint(
+ at1[1] - at2[1] + numpy.array((0, 1, 0))))
+ dis4 = numpy.linalg.norm(self.lattice.GetPoint(
+ at1[1] - at2[1] + numpy.array((0, 0, 1))))
+ dis5 = numpy.linalg.norm(self.lattice.GetPoint(
+ at1[1] - at2[1] + numpy.array((-1, 0, 0))))
+ dis6 = numpy.linalg.norm(self.lattice.GetPoint(
+ at1[1] - at2[1] + numpy.array((0, -1, 0))))
+ dis7 = numpy.linalg.norm(self.lattice.GetPoint(
+ at1[1] - at2[1] + numpy.array((0, 0, -1))))
+ distances = sorted([dis, dis2, dis3, dis4, dis5, dis6, dis7])
for dis in distances:
if dis < cutoff:
tmp_data.append(dis)
-
-
# sort the list and compress equal entries
tmp_data.sort()
self._distances = [0]
self._dis_hist = [0]
for dis in tmp_data:
- if numpy.round( dis - self._distances[-1], int(numpy.abs(numpy.log10(config.EPSILON))) ) == 0:
+ if numpy.round(dis - self._distances[-1],
+ int(numpy.abs(numpy.log10(config.EPSILON)))) == 0:
self._dis_hist[-1] += 1
else:
self._distances.append(dis)
@@ -706,34 +874,40 @@ class Material(object):
# create return value
ret = []
for i in range(len(self._distances)):
- ret.append((self._distances[i],self._dis_hist[i]))
-
+ ret.append((self._distances[i], self._dis_hist[i]))
+
return ret
-def CubicElasticTensor(c11,c12,c44):
+def CubicElasticTensor(c11, c12, c44):
"""
Assemble the 6x6 matrix of elastic constants for a cubic material from the
three independent components of a cubic crystal
Parameter
---------
- c11,c12,c44: independent components of the elastic tensor of cubic materials
+ c11,c12,c44: independent components of the elastic tensor of cubic
+ materials
Returns
-------
6x6 materix with elastic constants
"""
- m = numpy.zeros((6,6),dtype=numpy.double)
- m[0,0] = c11; m[1,1] = c11; m[2,2] = c11
- m[3,3] = c44; m[4,4] = c44; m[5,5] = c44
- m[0,1] = m[0,2] = c12
- m[1,0] = m[1,2] = c12
- m[2,0] = m[2,1] = c12
+ m = numpy.zeros((6, 6), dtype=numpy.double)
+ m[0, 0] = c11
+ m[1, 1] = c11
+ m[2, 2] = c11
+ m[3, 3] = c44
+ m[4, 4] = c44
+ m[5, 5] = c44
+ m[0, 1] = m[0, 2] = c12
+ m[1, 0] = m[1, 2] = c12
+ m[2, 0] = m[2, 1] = c12
return m
-def HexagonalElasticTensor(c11,c12,c13,c33,c44):
+
+def HexagonalElasticTensor(c11, c12, c13, c33, c44):
"""
Assemble the 6x6 matrix of elastic constants for a hexagonal material from
the five independent components of a hexagonal crystal
@@ -748,19 +922,19 @@ def HexagonalElasticTensor(c11,c12,c13,c33,c44):
6x6 materix with elastic constants
"""
- m = numpy.zeros((6,6),dtype=numpy.double)
- m[0,0] = m[1,1] = c11
- m[2,2] = c33
- m[3,3] = m[4,4] = c44
- m[5,5] = 0.5*(c11-c12)
- m[0,1] = m[1,0] = c12
- m[0,2] = m[1,2] = m[2,0] = m[2,1] = c12
+ m = numpy.zeros((6, 6), dtype=numpy.double)
+ m[0, 0] = m[1, 1] = c11
+ m[2, 2] = c33
+ m[3, 3] = m[4, 4] = c44
+ m[5, 5] = 0.5 * (c11 - c12)
+ m[0, 1] = m[1, 0] = c12
+ m[0, 2] = m[1, 2] = m[2, 0] = m[2, 1] = c12
return m
# define general material usefull for peak position calculations
-def GeneralUC(a=4,b=4,c=4,alpha=90,beta=90,gamma=90,name="General"):
+def GeneralUC(a=4, b=4, c=4, alpha=90, beta=90, gamma=90, name="General"):
"""
general material with primitive unit cell but possibility for different
a,b,c and alpha,beta,gamma
@@ -774,12 +948,14 @@ def GeneralUC(a=4,b=4,c=4,alpha=90,beta=90,gamma=90,name="General"):
returns a Material object with the specified properties
"""
- return Material(name,lattice.GeneralPrimitiveLattice(a,b,c,alpha,beta,gamma))
+ return Material(name, lattice.GeneralPrimitiveLattice(
+ a, b, c, alpha, beta, gamma))
class Alloy(Material):
- def __init__(self,matA,matB,x):
- Material.__init__(self,"None",copy.copy(matA.lattice),matA.cij)
+
+ def __init__(self, matA, matB, x):
+ Material.__init__(self, "None", copy.copy(matA.lattice), matA.cij)
self.matA = matA
self.matB = matB
self._xb = 0
@@ -790,27 +966,31 @@ class Alloy(Material):
method to set the composition of the Alloy.
x is the atomic fraction of the component B
"""
- return (latB-latA)*x + latA
+ return (latB - latA) * x + latA
def _getxb(self):
return self._xb
- def _setxb(self,x):
+ def _setxb(self, x):
self._xb = x
- self.name = "%s(%2.2f)%s(%2.2f)" %(self.matA.name,1.-x,self.matB.name,x)
- #modify the lattice
- self.lattice.a1 = self.lattice_const_AB(self.matA.lattice.a1, self.matB.lattice.a1, x)
- self.lattice.a2 = self.lattice_const_AB(self.matA.lattice.a2, self.matB.lattice.a2, x)
- self.lattice.a3 = self.lattice_const_AB(self.matA.lattice.a3, self.matB.lattice.a3, x)
+ self.name = ("%s(%2.2f)%s(%2.2f)"
+ % (self.matA.name, 1. - x, self.matB.name, x))
+ # modify the lattice
+ self.lattice.a1 = self.lattice_const_AB(
+ self.matA.lattice.a1, self.matB.lattice.a1, x)
+ self.lattice.a2 = self.lattice_const_AB(
+ self.matA.lattice.a2, self.matB.lattice.a2, x)
+ self.lattice.a3 = self.lattice_const_AB(
+ self.matA.lattice.a3, self.matB.lattice.a3, x)
self.rlattice = self.lattice.ReciprocalLattice()
- #set elastic constants
- self.cij = (self.matB.cij-self.matA.cij)*x+self.matA.cij
- self.cijkl = (self.matB.cijkl-self.matA.cijkl)*x+self.matA.cijkl
+ # set elastic constants
+ self.cij = (self.matB.cij - self.matA.cij) * x + self.matA.cij
+ self.cijkl = (self.matB.cijkl - self.matA.cijkl) * x + self.matA.cijkl
- x = property(_getxb,_setxb)
+ x = property(_getxb, _setxb)
- def RelaxationTriangle(self,hkl,sub,exp):
+ def RelaxationTriangle(self, hkl, sub, exp):
"""
function which returns the relaxation trianlge for a
Alloy of given composition. Reciprocal space coordinates are
@@ -819,74 +999,92 @@ class Alloy(Material):
Parameter
---------
hkl : Miller Indices
- sub : substrate material or lattice constant (Instance of Material class or float)
- exp : Experiment class from which the Transformation object and ndir are needed
+ sub : substrate material or lattice constant (Instance of Material
+ class or float)
+ exp : Experiment class from which the Transformation object and ndir
+ are needed
Returns
-------
- qy,qz : reciprocal space coordinates of the corners of the relaxation triangle
+ qy,qz : reciprocal space coordinates of the corners of the relaxation
+ triangle
"""
- if isinstance(hkl,(list,tuple,numpy.ndarray)):
- hkl = numpy.array(hkl,dtype=numpy.double)
+ if isinstance(hkl, (list, tuple, numpy.ndarray)):
+ hkl = numpy.array(hkl, dtype=numpy.double)
else:
- raise TypeError("First argument (hkl) must be of type list, tuple or numpy.ndarray")
- #if not isinstance(exp,xrayutilities.Experiment):
- # raise TypeError("Third argument (exp) must be an instance of xrayutilities.Experiment")
- transform =exp.Transform
- ndir =exp.ndir/numpy.linalg.norm(exp.ndir)
-
- if isinstance(sub,Material):
+ raise TypeError("First argument (hkl) must be of type "
+ "list, tuple or numpy.ndarray")
+ # if not isinstance(exp,xrayutilities.Experiment):
+ # raise TypeError("Third argument (exp) must be an instance of "
+ # "xrayutilities.Experiment")
+ transform = exp.Transform
+ ndir = exp.ndir / numpy.linalg.norm(exp.ndir)
+
+ if isinstance(sub, Material):
asub = numpy.linalg.norm(sub.lattice.a1)
- elif isinstance(sub,float):
+ elif isinstance(sub, float):
asub = sub
else:
- raise TypeError("Second argument (sub) must be of type float or an instance of xrayutilities.materials.Material")
+ raise TypeError("Second argument (sub) must be of type float or "
+ "an instance of xrayutilities.materials.Material")
- # test if inplane direction of hkl is the same as the one for the experiment otherwise warn the user
- hklinplane = numpy.cross(numpy.cross(exp.ndir,hkl),exp.ndir)
- if (numpy.linalg.norm(numpy.cross(hklinplane,exp.idir)) > config.EPSILON):
- warnings.warn("Alloy: given hkl differs from the geometry of the Experiment instance in the azimuthal direction")
+ # test if inplane direction of hkl is the same as the one for the
+ # experiment otherwise warn the user
+ hklinplane = numpy.cross(numpy.cross(exp.ndir, hkl), exp.ndir)
+ if (numpy.linalg.norm(numpy.cross(hklinplane, exp.idir))
+ > config.EPSILON):
+ warnings.warn("Alloy: given hkl differs from the geometry of the "
+ "Experiment instance in the azimuthal direction")
# calculate relaxed points for matA and matB as general as possible:
- a1 = lambda x: self.lattice_const_AB(self.matA.lattice.a1, self.matB.lattice.a1, x)
- a2 = lambda x: self.lattice_const_AB(self.matA.lattice.a2, self.matB.lattice.a2, x)
- a3 = lambda x: self.lattice_const_AB(self.matA.lattice.a3, self.matB.lattice.a3, x)
- V = lambda x: numpy.dot(a3(x),numpy.cross(a1(x),a2(x)))
- b1 = lambda x: 2*numpy.pi/V(x)*numpy.cross(a2(x),a3(x))
- b2 = lambda x: 2*numpy.pi/V(x)*numpy.cross(a3(x),a1(x))
- b3 = lambda x: 2*numpy.pi/V(x)*numpy.cross(a1(x),a2(x))
- qhklx = lambda x: hkl[0]*b1(x)+hkl[1]*b2(x)+hkl[2]*b3(x)
+ a1 = lambda x: self.lattice_const_AB(
+ self.matA.lattice.a1, self.matB.lattice.a1, x)
+ a2 = lambda x: self.lattice_const_AB(
+ self.matA.lattice.a2, self.matB.lattice.a2, x)
+ a3 = lambda x: self.lattice_const_AB(
+ self.matA.lattice.a3, self.matB.lattice.a3, x)
+ V = lambda x: numpy.dot(a3(x), numpy.cross(a1(x), a2(x)))
+ b1 = lambda x: 2 * numpy.pi / V(x) * numpy.cross(a2(x), a3(x))
+ b2 = lambda x: 2 * numpy.pi / V(x) * numpy.cross(a3(x), a1(x))
+ b3 = lambda x: 2 * numpy.pi / V(x) * numpy.cross(a1(x), a2(x))
+ qhklx = lambda x: hkl[0] * b1(x) + hkl[1] * b2(x) + hkl[2] * b3(x)
qr_i = numpy.abs(transform(qhklx(self.x))[1])
qr_p = numpy.abs(transform(qhklx(self.x))[2])
- qs_i = 2*numpy.pi/asub * numpy.linalg.norm(numpy.cross(ndir,hkl))
- qs_p = 2*numpy.pi/asub * numpy.abs(numpy.dot(ndir,hkl))
+ qs_i = 2 * numpy.pi / asub * numpy.linalg.norm(numpy.cross(ndir, hkl))
+ qs_p = 2 * numpy.pi / asub * numpy.abs(numpy.dot(ndir, hkl))
# calculate pseudomorphic points for A and B
# transform elastic constants to correct coordinate frame
cijA = Cijkl2Cij(transform(self.matA.cijkl))
cijB = Cijkl2Cij(transform(self.matB.cijkl))
abulk = lambda x: numpy.linalg.norm(a1(x))
- frac = lambda x: ((cijB[0,2]+cijB[1,2]+cijB[2,0]+cijB[2,1] - (cijA[0,2]+cijA[1,2]+cijA[2,0]+cijA[2,1]))*x + (cijA[0,2]+cijA[1,2]+cijA[2,0]+cijA[2,1]))/(2*((cijB[2,2]-cijA[2,2])*x + cijA[2,2]))
- aperp = lambda x: abulk(self.x)*( 1 + frac(x)*(1 - asub/abulk(self.x)) )
+ frac = lambda x: (
+ (cijB[0, 2] + cijB[1, 2] + cijB[2, 0] + cijB[2, 1] -
+ (cijA[0, 2] + cijA[1, 2] + cijA[2, 0] + cijA[2, 1])) * x +
+ (cijA[0, 2] + cijA[1, 2] + cijA[2, 0] + cijA[2, 1]))\
+ / (2 * ((cijB[2, 2] - cijA[2, 2]) * x + cijA[2, 2]))
+ aperp = lambda x: abulk(self.x) * (1 + frac(x) *
+ (1 - asub / abulk(self.x)))
- qp_i = 2*numpy.pi/asub * numpy.linalg.norm(numpy.cross(ndir,hkl))
- qp_p = 2*numpy.pi/aperp(self.x) * numpy.abs(numpy.dot(ndir,hkl))
+ qp_i = 2 * numpy.pi / asub * numpy.linalg.norm(numpy.cross(ndir, hkl))
+ qp_p = 2 * numpy.pi / aperp(self.x) * numpy.abs(numpy.dot(ndir, hkl))
- #assembly return values
- qy= numpy.array([qr_i,qp_i,qs_i,qr_i],dtype=numpy.double)
- qz= numpy.array([qr_p,qp_p,qs_p,qr_p],dtype=numpy.double)
+ # assembly return values
+ qy = numpy.array([qr_i, qp_i, qs_i, qr_i], dtype=numpy.double)
+ qz = numpy.array([qr_p, qp_p, qs_p, qr_p], dtype=numpy.double)
+
+ return qy, qz
- return qy,qz
class CubicAlloy(Alloy):
- def __init__(self,matA,matB,x):
- #here one could check if material is really cubic!!
- Alloy.__init__(self,matA,matB,x)
+ def __init__(self, matA, matB, x):
+ # here one could check if material is really cubic!!
+ Alloy.__init__(self, matA, matB, x)
- def ContentBsym(self,q_perp,hkl,inpr,asub,relax):
+ def ContentBsym(self, q_perp, hkl, inpr, asub, relax):
"""
function that determines the content of B
in the alloy from the reciprocal space position
@@ -897,83 +1095,100 @@ class CubicAlloy(Alloy):
---------
q_perp : perpendicular peak position of the reflection
hkl of the alloy in reciprocal space
- hkl : Miller indices of the measured symmetric reflection (also defines the
- surface normal
- inpr : Miller indices of a Bragg peak defining the inplane reference direction
+ hkl : Miller indices of the measured symmetric reflection (also
+ defines the surface normal
+ inpr : Miller indices of a Bragg peak defining the inplane reference
+ direction
asub: substrate lattice constant
relax: degree of relaxation (needed to obtain the content from
symmetric reciprocal space position)
Returns
-------
- content : the content of B in the alloy determined from the input variables
+ content : the content of B in the alloy determined from the input
+ variables
"""
# check input parameters
- if isinstance(q_perp,numpy.ScalarType) and numpy.isfinite(q_perp):
+ if isinstance(q_perp, numbers.Number) and numpy.isfinite(q_perp):
q_perp = float(q_perp)
else:
raise TypeError("First argument (q_perp) must be a scalar!")
- if isinstance(hkl,(list,tuple,numpy.ndarray)):
- hkl = numpy.array(hkl,dtype=numpy.double)
+ if isinstance(hkl, (list, tuple, numpy.ndarray)):
+ hkl = numpy.array(hkl, dtype=numpy.double)
else:
- raise TypeError("Second argument (hkl) must be of type list, tuple or numpy.ndarray")
- if isinstance(inpr,(list,tuple,numpy.ndarray)):
- inpr = numpy.array(inpr,dtype=numpy.double)
+ raise TypeError("Second argument (hkl) must be of type "
+ "list, tuple or numpy.ndarray")
+ if isinstance(inpr, (list, tuple, numpy.ndarray)):
+ inpr = numpy.array(inpr, dtype=numpy.double)
else:
- raise TypeError("Third argument (inpr) must be of type list, tuple or numpy.ndarray")
- if isinstance(asub,numpy.ScalarType) and numpy.isfinite(asub):
+ raise TypeError("Third argument (inpr) must be of type "
+ "list, tuple or numpy.ndarray")
+ if isinstance(asub, numbers.Number) and numpy.isfinite(asub):
asub = float(asub)
else:
raise TypeError("Fourth argument (asub) must be a scalar!")
- if isinstance(relax,numpy.ScalarType) and numpy.isfinite(relax):
+ if isinstance(relax, numbers.Number) and numpy.isfinite(relax):
relax = float(relax)
else:
raise TypeError("Fifth argument (relax) must be a scalar!")
# calculate lattice constants from reciprocal space positions
- n = self.rlattice.GetPoint(hkl)/numpy.linalg.norm(self.rlattice.GetPoint(hkl))
+ n = self.rlattice.GetPoint(hkl) / \
+ numpy.linalg.norm(self.rlattice.GetPoint(hkl))
q_hkl = self.rlattice.GetPoint(hkl)
# the following line is not generally true! only cubic materials
- aperp = 2*numpy.pi/q_perp * numpy.abs(numpy.dot(n,hkl))
+ aperp = 2 * numpy.pi / q_perp * numpy.abs(numpy.dot(n, hkl))
- # transform the elastic tensors to a coordinate frame attached to the surface normal
- inp1 = numpy.cross(n,inpr)/numpy.linalg.norm(numpy.cross(n,inpr))
- inp2 = numpy.cross(n,inp1)
- trans = math.CoordinateTransform(inp1,inp2,n)
+ # transform the elastic tensors to a coordinate frame attached to the
+ # surface normal
+ inp1 = numpy.cross(n, inpr) / numpy.linalg.norm(numpy.cross(n, inpr))
+ inp2 = numpy.cross(n, inp1)
+ trans = math.CoordinateTransform(inp1, inp2, n)
if config.VERBOSITY >= config.DEBUG:
- print("XU.materials.Alloy.ContentB: inp1/inp2: ",inp1,inp2)
+ print("XU.materials.Alloy.ContentB: inp1/inp2: ", inp1, inp2)
cijA = Cijkl2Cij(trans(self.matA.cijkl))
cijB = Cijkl2Cij(trans(self.matB.cijkl))
# define lambda functions for all things in the equation to solve
- a1 = lambda x: self.lattice_const_AB(self.matA.lattice.a1, self.matB.lattice.a1, x)
- a2 = lambda x: self.lattice_const_AB(self.matA.lattice.a2, self.matB.lattice.a2, x)
- a3 = lambda x: self.lattice_const_AB(self.matA.lattice.a3, self.matB.lattice.a3, x)
- V = lambda x: numpy.dot(a3(x),numpy.cross(a1(x),a2(x)))
- b1 = lambda x: 2*numpy.pi/V(x)*numpy.cross(a2(x),a3(x))
- b2 = lambda x: 2*numpy.pi/V(x)*numpy.cross(a3(x),a1(x))
- b3 = lambda x: 2*numpy.pi/V(x)*numpy.cross(a1(x),a2(x))
- qhklx = lambda x: hkl[0]*b1(x)+hkl[1]*b2(x)+hkl[2]*b3(x)
+ a1 = lambda x: self.lattice_const_AB(
+ self.matA.lattice.a1, self.matB.lattice.a1, x)
+ a2 = lambda x: self.lattice_const_AB(
+ self.matA.lattice.a2, self.matB.lattice.a2, x)
+ a3 = lambda x: self.lattice_const_AB(
+ self.matA.lattice.a3, self.matB.lattice.a3, x)
+ V = lambda x: numpy.dot(a3(x), numpy.cross(a1(x), a2(x)))
+ b1 = lambda x: 2 * numpy.pi / V(x) * numpy.cross(a2(x), a3(x))
+ b2 = lambda x: 2 * numpy.pi / V(x) * numpy.cross(a3(x), a1(x))
+ b3 = lambda x: 2 * numpy.pi / V(x) * numpy.cross(a1(x), a2(x))
+ qhklx = lambda x: hkl[0] * b1(x) + hkl[1] * b2(x) + hkl[2] * b3(x)
# the following line is not generally true! only cubic materials
- abulk_perp = lambda x: numpy.abs(2*numpy.pi/numpy.inner(qhklx(x),n) * numpy.inner(n,hkl))
- ainp = lambda x: asub + relax * (abulk_perp(x) - asub) # can we use abulk_perp here? for cubic materials this should work?!
+ abulk_perp = lambda x: numpy.abs(
+ 2 * numpy.pi / numpy.inner(qhklx(x), n) * numpy.inner(n, hkl))
+ # can we use abulk_perp here? for cubic materials this should work?!
+ ainp = lambda x: asub + relax * (abulk_perp(x) - asub)
if config.VERBOSITY >= config.DEBUG:
- print("XU.materials.Alloy.ContentB: abulk_perp: %8.5g" %(abulk_perp(0.)))
+ print("XU.materials.Alloy.ContentB: abulk_perp: %8.5g"
+ % (abulk_perp(0.)))
- frac = lambda x: ((cijB[0,2]+cijB[1,2]+cijB[2,0]+cijB[2,1] - (cijA[0,2]+cijA[1,2]+cijA[2,0]+cijA[2,1]))*x + (cijA[0,2]+cijA[1,2]+cijA[2,0]+cijA[2,1]))/(2*((cijB[2,2]-cijA[2,2])*x + cijA[2,2]))
+ frac = lambda x: (
+ (cijB[0, 2] + cijB[1, 2] + cijB[2, 0] + cijB[2, 1] -
+ (cijA[0, 2] + cijA[1, 2] + cijA[2, 0] + cijA[2, 1])) * x +
+ (cijA[0, 2] + cijA[1, 2] + cijA[2, 0] + cijA[2, 1]))\
+ / (2 * ((cijB[2, 2] - cijA[2, 2]) * x + cijA[2, 2]))
- equation = lambda x: (aperp-abulk_perp(x)) + (ainp(x) - abulk_perp(x))*frac(x)
+ equation = lambda x: (aperp - abulk_perp(x)) + \
+ (ainp(x) - abulk_perp(x)) * frac(x)
- x = scipy.optimize.brentq(equation,-0.1,1.1)
+ x = scipy.optimize.brentq(equation, -0.1, 1.1)
return x
- def ContentBasym(self,q_inp,q_perp,hkl,sur):
+ def ContentBasym(self, q_inp, q_perp, hkl, sur):
"""
function that determines the content of B
in the alloy from the reciprocal space position
@@ -993,80 +1208,100 @@ class CubicAlloy(Alloy):
Returns
-------
content,[a_inplane,a_perp,a_bulk_perp(x), eps_inplane, eps_perp] :
- the content of B in the alloy determined from the input
- variables and the lattice constants calculated from the
- reciprocal space positions as well as the strain (eps) of
- the layer
+ the content of B in the alloy determined from the input
+ variables and the lattice constants calculated from the
+ reciprocal space positions as well as the strain (eps) of the
+ layer
"""
# check input parameters
- if isinstance(q_inp,numpy.ScalarType) and numpy.isfinite(q_inp):
+ if isinstance(q_inp, numbers.Number) and numpy.isfinite(q_inp):
q_inp = float(q_inp)
else:
raise TypeError("First argument (q_inp) must be a scalar!")
- if isinstance(q_perp,numpy.ScalarType) and numpy.isfinite(q_perp):
+ if isinstance(q_perp, numbers.Number) and numpy.isfinite(q_perp):
q_perp = float(q_perp)
else:
raise TypeError("Second argument (q_perp) must be a scalar!")
- if isinstance(hkl,(list,tuple,numpy.ndarray)):
- hkl = numpy.array(hkl,dtype=numpy.double)
+ if isinstance(hkl, (list, tuple, numpy.ndarray)):
+ hkl = numpy.array(hkl, dtype=numpy.double)
else:
- raise TypeError("Third argument (hkl) must be of type list, tuple or numpy.ndarray")
- if isinstance(sur,(list,tuple,numpy.ndarray)):
- sur = numpy.array(sur,dtype=numpy.double)
+ raise TypeError("Third argument (hkl) must be of type "
+ "list, tuple or numpy.ndarray")
+ if isinstance(sur, (list, tuple, numpy.ndarray)):
+ sur = numpy.array(sur, dtype=numpy.double)
else:
- raise TypeError("Fourth argument (sur) must be of type list, tuple or numpy.ndarray")
+ raise TypeError("Fourth argument (sur) must be of type "
+ "list, tuple or numpy.ndarray")
# check if reflection is asymmetric
- if numpy.linalg.norm(numpy.cross(self.rlattice.GetPoint(hkl),self.rlattice.GetPoint(sur))) < 1.e-8:
- raise InputError("Miller indices of a symmetric reflection were given where an asymmetric reflection is needed")
+ if numpy.linalg.norm(
+ numpy.cross(self.rlattice.GetPoint(hkl),
+ self.rlattice.GetPoint(sur))) < 1.e-8:
+ raise InputError("Miller indices of a symmetric reflection were"
+ "given where an asymmetric reflection is needed")
# calculate lattice constants from reciprocal space positions
- n = self.rlattice.GetPoint(sur)/numpy.linalg.norm(self.rlattice.GetPoint(sur))
+ n = self.rlattice.GetPoint(sur) / \
+ numpy.linalg.norm(self.rlattice.GetPoint(sur))
q_hkl = self.rlattice.GetPoint(hkl)
# the following two lines are not generally true! only cubic materials
- ainp = 2*numpy.pi/q_inp * numpy.linalg.norm(numpy.cross(n,hkl))
- aperp = 2*numpy.pi/q_perp * numpy.abs(numpy.dot(n,hkl))
+ ainp = 2 * numpy.pi / q_inp * numpy.linalg.norm(numpy.cross(n, hkl))
+ aperp = 2 * numpy.pi / q_perp * numpy.abs(numpy.dot(n, hkl))
- # transform the elastic tensors to a coordinate frame attached to the surface normal
- inp1 = numpy.cross(n,q_hkl)/numpy.linalg.norm(numpy.cross(n,q_hkl))
- inp2 = numpy.cross(n,inp1)
- trans = math.CoordinateTransform(inp1,inp2,n)
+ # transform the elastic tensors to a coordinate frame attached to the
+ # surface normal
+ inp1 = numpy.cross(n, q_hkl) / numpy.linalg.norm(numpy.cross(n, q_hkl))
+ inp2 = numpy.cross(n, inp1)
+ trans = math.CoordinateTransform(inp1, inp2, n)
cijA = Cijkl2Cij(trans(self.matA.cijkl))
cijB = Cijkl2Cij(trans(self.matB.cijkl))
# define lambda functions for all things in the equation to solve
- a1 = lambda x: self.lattice_const_AB(self.matA.lattice.a1, self.matB.lattice.a1, x)
- a2 = lambda x: self.lattice_const_AB(self.matA.lattice.a2, self.matB.lattice.a2, x)
- a3 = lambda x: self.lattice_const_AB(self.matA.lattice.a3, self.matB.lattice.a3, x)
- V = lambda x: numpy.dot(a3(x),numpy.cross(a1(x),a2(x)))
- b1 = lambda x: 2*numpy.pi/V(x)*numpy.cross(a2(x),a3(x))
- b2 = lambda x: 2*numpy.pi/V(x)*numpy.cross(a3(x),a1(x))
- b3 = lambda x: 2*numpy.pi/V(x)*numpy.cross(a1(x),a2(x))
- qsurx = lambda x: sur[0]*b1(x)+sur[1]*b2(x)+sur[2]*b3(x)
- qhklx = lambda x: hkl[0]*b1(x)+hkl[1]*b2(x)+hkl[2]*b3(x)
+ a1 = lambda x: self.lattice_const_AB(
+ self.matA.lattice.a1, self.matB.lattice.a1, x)
+ a2 = lambda x: self.lattice_const_AB(
+ self.matA.lattice.a2, self.matB.lattice.a2, x)
+ a3 = lambda x: self.lattice_const_AB(
+ self.matA.lattice.a3, self.matB.lattice.a3, x)
+ V = lambda x: numpy.dot(a3(x), numpy.cross(a1(x), a2(x)))
+ b1 = lambda x: 2 * numpy.pi / V(x) * numpy.cross(a2(x), a3(x))
+ b2 = lambda x: 2 * numpy.pi / V(x) * numpy.cross(a3(x), a1(x))
+ b3 = lambda x: 2 * numpy.pi / V(x) * numpy.cross(a1(x), a2(x))
+ qsurx = lambda x: sur[0] * b1(x) + sur[1] * b2(x) + sur[2] * b3(x)
+ qhklx = lambda x: hkl[0] * b1(x) + hkl[1] * b2(x) + hkl[2] * b3(x)
# the following two lines are not generally true! only cubic materials
- abulk_inp = lambda x: numpy.abs(2*numpy.pi/numpy.inner(qhklx(x),inp2) * numpy.linalg.norm(numpy.cross(n,hkl)))
- abulk_perp = lambda x: numpy.abs(2*numpy.pi/numpy.inner(qhklx(x),n) * numpy.inner(n,hkl))
+ abulk_inp = lambda x: numpy.abs(
+ 2 * numpy.pi / numpy.inner(qhklx(x), inp2) *
+ numpy.linalg.norm(numpy.cross(n, hkl)))
+ abulk_perp = lambda x: numpy.abs(
+ 2 * numpy.pi / numpy.inner(qhklx(x), n) * numpy.inner(n, hkl))
if config.VERBOSITY >= config.DEBUG:
- print("XU.materials.Alloy.ContentB: abulk_inp/perp: %8.5g %8.5g" %(abulk_inp(0.), abulk_perp(0.)))
+ print("XU.materials.Alloy.ContentB: abulk_inp/perp: %8.5g %8.5g"
+ % (abulk_inp(0.), abulk_perp(0.)))
+
+ frac = lambda x: (
+ (cijB[0, 2] + cijB[1, 2] + cijB[2, 0] + cijB[2, 1] -
+ (cijA[0, 2] + cijA[1, 2] + cijA[2, 0] + cijA[2, 1])) * x +
+ (cijA[0, 2] + cijA[1, 2] + cijA[2, 0] + cijA[2, 1]))\
+ / (2 * ((cijB[2, 2] - cijA[2, 2]) * x + cijA[2, 2]))
- frac = lambda x: ((cijB[0,2]+cijB[1,2]+cijB[2,0]+cijB[2,1] - (cijA[0,2]+cijA[1,2]+cijA[2,0]+cijA[2,1]))*x + (cijA[0,2]+cijA[1,2]+cijA[2,0]+cijA[2,1]))/(2*((cijB[2,2]-cijA[2,2])*x + cijA[2,2]))
+ equation = lambda x: (aperp - abulk_perp(x)) + \
+ (ainp - abulk_inp(x)) * frac(x)
- equation = lambda x: (aperp-abulk_perp(x)) + (ainp - abulk_inp(x))*frac(x)
+ x = scipy.optimize.brentq(equation, -0.1, 1.1)
- x = scipy.optimize.brentq(equation,-0.1,1.1)
+ # self._setxb(x)
- #self._setxb(x)
+ eps_inplane = (ainp - abulk_perp(x)) / abulk_perp(x)
+ eps_perp = (aperp - abulk_perp(x)) / abulk_perp(x)
- eps_inplane = (ainp-abulk_perp(x))/abulk_perp(x)
- eps_perp = (aperp-abulk_perp(x))/abulk_perp(x)
+ return x, [ainp, aperp, abulk_perp(x), eps_inplane, eps_perp]
- return x,[ainp,aperp,abulk_perp(x), eps_inplane, eps_perp]
-def PseudomorphicMaterial(submat,layermat):
+def PseudomorphicMaterial(submat, layermat):
"""
This function returns a material whos lattice is pseudomorphic on a
particular substrate material.
@@ -1084,19 +1319,18 @@ def PseudomorphicMaterial(submat,layermat):
a1 = submat.lattice.a1
a2 = submat.lattice.a2
- #calculate the normal lattice parameter
+ # calculate the normal lattice parameter
abulk = layermat.lattice.a1[0]
- ap = a1[0]
- c11 = layermat.cij[0,0]
- c12 = layermat.cij[0,1]
- a3 = numpy.zeros(3,dtype=numpy.double)
- a3[2] = abulk-2.0*c12*(ap-abulk)/c11
- #create the pseudomorphic lattice
- pmlatt = lattice.Lattice(a1,a2,a3)
+ ap = a1[0]
+ c11 = layermat.cij[0, 0]
+ c12 = layermat.cij[0, 1]
+ a3 = numpy.zeros(3, dtype=numpy.double)
+ a3[2] = abulk - 2.0 * c12 * (ap - abulk) / c11
+ # create the pseudomorphic lattice
+ pmlatt = lattice.Lattice(a1, a2, a3)
- #create the new material
- pmat = Material("layermat.name",pmlatt,layermat.cij)
+ # create the new material
+ pmat = Material("layermat.name", pmlatt, layermat.cij)
return pmat
-
diff --git a/xrayutilities/materials/predefined_materials.py b/xrayutilities/materials/predefined_materials.py
index 8b53e02..cd6cf9a 100644
--- a/xrayutilities/materials/predefined_materials.py
+++ b/xrayutilities/materials/predefined_materials.py
@@ -19,99 +19,172 @@ import os
import numpy
from . import __path__
-from .material import Material,CubicElasticTensor,HexagonalElasticTensor,CubicAlloy
+from .material import Material, CubicElasticTensor
+from .material import HexagonalElasticTensor, CubicAlloy
from . import lattice
from . import elements
from .cif import CIFFile
from .. import config
# some predefined materials
-# PLEASE use N/m^2 as unit for cij for newly entered material ( 1 dyn/cm^2 = 0.1 N/m^2 = 0.1 GPa)
+# PLEASE use N/m^2 as unit for cij for newly entered material ( 1 dyn/cm^2 =
+# 0.1 N/m^2 = 0.1 GPa)
# Use Kelvin as unit for the Debye temperature
-Si = Material("Si",lattice.DiamondLattice(elements.Si,5.43104),
- CubicElasticTensor(165.77e+9,63.93e+9,79.62e+9),thetaDebye=640)
-Ge = Material("Ge",lattice.DiamondLattice(elements.Ge,5.65785),
- CubicElasticTensor(128.5e+9,48.3e+9,66.8e+9),thetaDebye=374)
-InAs = Material("InAs",lattice.ZincBlendeLattice(elements.In,elements.As,6.0583),
- CubicElasticTensor(8.34e+10,4.54e+10,3.95e+10),thetaDebye=280)
-InP = Material("InP",lattice.ZincBlendeLattice(elements.In,elements.P,5.8687),
- CubicElasticTensor(10.11e+10,5.61e+10,4.56e+10),thetaDebye=425)
-InSb = Material("InSb",lattice.ZincBlendeLattice(elements.In,elements.Sb,6.47937),
- CubicElasticTensor(6.66e+10,3.65e+10,3.02e+10),thetaDebye=160)
-GaP = Material("GaP",lattice.ZincBlendeLattice(elements.Ga,elements.P,5.4505),
- CubicElasticTensor(14.05e+10,6.20e+10,7.03e+10),thetaDebye=445)
-GaAs = Material("GaAs",lattice.ZincBlendeLattice(elements.Ga,elements.As,5.65325),
- CubicElasticTensor(11.9e+10,5.34e+10,5.96e+10),thetaDebye=360)
-GaSb = Material("GaSb",lattice.ZincBlendeLattice(elements.Ga,elements.Sb,6.09593),
- CubicElasticTensor(8.83e+10,4.02e+10,4.32e+10),thetaDebye=266)
-CdTe = Material("CdTe",lattice.ZincBlendeLattice(elements.Cd,elements.Te,6.482),
- CubicElasticTensor(53.5,36.7,19.9)) # ? Unit of elastic constants
-CdSe = Material("CdSe",lattice.WurtziteLattice(elements.Cd,elements.Se,4.300,7.011),
- HexagonalElasticTensor(7.490e10,4.609e10,3.926e10,8.451e10,1.315e10))
-CdSe_ZB = Material("CdSe ZB",lattice.ZincBlendeLattice(elements.Cd,elements.Se,6.052))
-HgSe = Material("HgSe",lattice.ZincBlendeLattice(elements.Hg,elements.Se,6.085),
- CubicElasticTensor(6.1e10,4.4e10,2.2e10))
-PbTe = Material("PbTe",lattice.RockSalt_Cubic_Lattice(elements.Pb,elements.Te,6.464),
- CubicElasticTensor(93.6,7.7,13.4))
-PbSe = Material("PbSe",lattice.RockSalt_Cubic_Lattice(elements.Pb,elements.Se,6.128),
- CubicElasticTensor(123.7,19.3,15.9))
-NaCl = Material("NaCl",lattice.RockSalt_Cubic_Lattice(elements.Na,elements.Cl,5.6402))
-GaN = Material("GaN",lattice.WurtziteLattice(elements.Ga,elements.N,3.189,5.186),
- HexagonalElasticTensor(390.e9,145.e9,106.e9,398.e9,105.e9),thetaDebye=600)
-BaF2 = Material("BaF2",lattice.CubicFm3mBaF2(elements.Ba,elements.F,6.2001))
-SrF2 = Material("SrF2",lattice.CubicFm3mBaF2(elements.Sr,elements.F,5.8007))
-MnTe = Material("MnTe",lattice.NiAsLattice(elements.Mn,elements.Te,4.1429,6.7031))
-GeTe = Material("GeTe",lattice.GeTeRhombohedral(elements.Ge,elements.Te,5.996,88.18,0.237))
-Al = Material("Al",lattice.FCCLattice(elements.Al,4.04958))
-Au = Material("Au",lattice.FCCLattice(elements.Au,4.0782))
-V = Material("V",lattice.BCCLattice(elements.V,3.024))
-Ag2Se = Material("Ag2Se",lattice.NaumanniteLattice(elements.Ag,elements.Se,4.333,7.062,7.764))
-VO2_Rutile = Material("VO_2",lattice.RutileLattice(elements.V,elements.O,4.55,2.88,0.305))
-VO2_Baddeleyite = Material("VO_2",lattice.BaddeleyiteLattice(elements.V,elements.O,5.75,5.42,5.38,122.6))
-SiO2 = Material("SiO_2",lattice.QuartzLattice(elements.Si,elements.O,4.916,4.916,5.4054))
-In = Material("In",lattice.TetragonalIndiumLattice(elements.In,3.2523,4.9461))
-Sb = Material("Sb",lattice.TrigonalR3mh(elements.Sb,4.307,11.273))
-Sn = Material("Sn",lattice.TetragonalTinLattice(elements.Sn,5.8197,3.17488))
-Ag = Material("Ag",lattice.FCCLattice(elements.Ag,4.0853))
-SnAlpha = Material("Sn-alpha",lattice.DiamondLattice(elements.Sn,6.4912))
-Cu = Material("Cu",lattice.FCCLattice(elements.Cu,3.61496))
-CuMnAs = Material("CuMnAs",lattice.CuMnAsLattice(elements.Cu,elements.Mn,elements.As,3.82,3.82,6.30))
-CaTiO3 = Material("CaTiO3",lattice.PerovskiteTypeRhombohedral(elements.Ca,elements.Ti,elements.O,3.795,90))
-BiFeO3 = Material("BiFeO3",lattice.PerovskiteTypeRhombohedral(elements.Bi,elements.Fe,elements.O,3.965,89.3))
-FeO = Material("FeO",lattice.RockSalt_Cubic_Lattice(elements.Fe,elements.O, 4.332))
-CoO = Material("CoO",lattice.RockSalt_Cubic_Lattice(elements.Co,elements.O, 4.214))
-Fe3O4 = Material("Fe3O4",lattice.MagnetiteLattice(elements.Fe,elements.Fe,elements.O, 8.3958))
-Co3O4 = Material("Co3O4",lattice.MagnetiteLattice(elements.Co,elements.Co,elements.O, 8.0821))
+Si = Material("Si", lattice.DiamondLattice(elements.Si, 5.43104),
+ CubicElasticTensor(165.77e+9, 63.93e+9, 79.62e+9),
+ thetaDebye=640)
+Ge = Material("Ge", lattice.DiamondLattice(elements.Ge, 5.65785),
+ CubicElasticTensor(128.5e+9, 48.3e+9, 66.8e+9), thetaDebye=374)
+InAs = Material("InAs",
+ lattice.ZincBlendeLattice(elements.In, elements.As, 6.0583),
+ CubicElasticTensor(8.34e+10, 4.54e+10, 3.95e+10),
+ thetaDebye=280)
+InP = Material("InP",
+ lattice.ZincBlendeLattice(elements.In, elements.P, 5.8687),
+ CubicElasticTensor(10.11e+10, 5.61e+10, 4.56e+10),
+ thetaDebye=425)
+InSb = Material("InSb",
+ lattice.ZincBlendeLattice(elements.In, elements.Sb, 6.47937),
+ CubicElasticTensor(6.66e+10, 3.65e+10, 3.02e+10),
+ thetaDebye=160)
+GaP = Material("GaP",
+ lattice.ZincBlendeLattice(elements.Ga, elements.P, 5.4505),
+ CubicElasticTensor(14.05e+10, 6.20e+10, 7.03e+10),
+ thetaDebye=445)
+GaAs = Material("GaAs",
+ lattice.ZincBlendeLattice(elements.Ga, elements.As, 5.65325),
+ CubicElasticTensor(11.9e+10, 5.34e+10, 5.96e+10),
+ thetaDebye=360)
+GaSb = Material("GaSb",
+ lattice.ZincBlendeLattice(elements.Ga, elements.Sb, 6.09593),
+ CubicElasticTensor(8.83e+10, 4.02e+10, 4.32e+10),
+ thetaDebye=266)
+# ? Unit of elastic constants for CdTe ?
+CdTe = Material("CdTe",
+ lattice.ZincBlendeLattice(elements.Cd, elements.Te, 6.482),
+ CubicElasticTensor(53.5, 36.7, 19.9))
+CdSe = Material(
+ "CdSe",
+ lattice.WurtziteLattice(elements.Cd, elements.Se, 4.300, 7.011),
+ HexagonalElasticTensor(7.490e10, 4.609e10, 3.926e10, 8.451e10, 1.315e10))
+CdSe_ZB = Material("CdSe ZB",
+ lattice.ZincBlendeLattice(elements.Cd, elements.Se, 6.052))
+HgSe = Material("HgSe",
+ lattice.ZincBlendeLattice(elements.Hg, elements.Se, 6.085),
+ CubicElasticTensor(6.1e10, 4.4e10, 2.2e10))
+PbTe = Material(
+ "PbTe",
+ lattice.RockSalt_Cubic_Lattice(elements.Pb, elements.Te, 6.464),
+ CubicElasticTensor(93.6, 7.7, 13.4))
+PbSe = Material(
+ "PbSe",
+ lattice.RockSalt_Cubic_Lattice(elements.Pb, elements.Se, 6.128),
+ CubicElasticTensor(123.7, 19.3, 15.9))
+NaCl = Material(
+ "NaCl",
+ lattice.RockSalt_Cubic_Lattice(elements.Na, elements.Cl, 5.6402))
+MgO = Material("MgO",
+ lattice.RockSalt_Cubic_Lattice(elements.Mg, elements.O, 4.212))
+GaN = Material("GaN",
+ lattice.WurtziteLattice(elements.Ga, elements.N, 3.189, 5.186),
+ HexagonalElasticTensor(390.e9, 145.e9, 106.e9, 398.e9, 105.e9),
+ thetaDebye=600)
+BaF2 = Material("BaF2", lattice.CubicFm3mBaF2(elements.Ba, elements.F, 6.2001))
+SrF2 = Material("SrF2", lattice.CubicFm3mBaF2(elements.Sr, elements.F, 5.8007))
+MnTe = Material("MnTe",
+ lattice.NiAsLattice(elements.Mn, elements.Te, 4.1429, 6.7031))
+GeTe = Material(
+ "GeTe",
+ lattice.GeTeRhombohedral(elements.Ge, elements.Te, 5.996, 88.18, 0.237))
+Al = Material("Al", lattice.FCCLattice(elements.Al, 4.04958))
+Au = Material("Au", lattice.FCCLattice(elements.Au, 4.0782))
+V = Material("V", lattice.BCCLattice(elements.V, 3.024))
+Ta = Material("Ta", lattice.BCCLattice(elements.Ta, 3.306))
+Ag2Se = Material(
+ "Ag2Se",
+ lattice.NaumanniteLattice(elements.Ag, elements.Se, 4.333, 7.062, 7.764))
+VO2_Rutile = Material(
+ "VO2",
+ lattice.RutileLattice(elements.V, elements.O, 4.55, 2.88, 0.305))
+VO2_Baddeleyite = Material(
+ "VO2",
+ lattice.BaddeleyiteLattice(elements.V, elements.O,
+ 5.75, 5.42, 5.38, 122.6))
+SiO2 = Material(
+ "SiO2",
+ lattice.QuartzLattice(elements.Si, elements.O, 4.916, 4.916, 5.4054))
+In = Material("In",
+ lattice.TetragonalIndiumLattice(elements.In, 3.2523, 4.9461))
+Sb = Material("Sb", lattice.TrigonalR3mh(elements.Sb, 4.307, 11.273))
+Sn = Material("Sn", lattice.TetragonalTinLattice(elements.Sn, 5.8197, 3.17488))
+Ag = Material("Ag", lattice.FCCLattice(elements.Ag, 4.0853))
+SnAlpha = Material("Sn-alpha", lattice.DiamondLattice(elements.Sn, 6.4912))
+Cu = Material("Cu", lattice.FCCLattice(elements.Cu, 3.61496))
+CuMnAs = Material("CuMnAs",
+ lattice.CuMnAsLattice(elements.Cu, elements.Mn, elements.As,
+ 3.82, 3.82, 6.30))
+CaTiO3 = Material(
+ "CaTiO3",
+ lattice.PerovskiteTypeRhombohedral(elements.Ca, elements.Ti, elements.O,
+ 3.795, 90))
+BiFeO3 = Material(
+ "BiFeO3",
+ lattice.PerovskiteTypeRhombohedral(elements.Bi, elements.Fe, elements.O,
+ 3.965, 89.3))
+FeO = Material("FeO",
+ lattice.RockSalt_Cubic_Lattice(elements.Fe, elements.O, 4.332))
+CoO = Material("CoO",
+ lattice.RockSalt_Cubic_Lattice(elements.Co, elements.O, 4.214))
+Fe3O4 = Material(
+ "Fe3O4",
+ lattice.MagnetiteLattice(elements.Fe, elements.Fe, elements.O, 8.3958))
+Co3O4 = Material(
+ "Co3O4",
+ lattice.MagnetiteLattice(elements.Co, elements.Co, elements.O, 8.0821))
+FeRh = Material("FeRh", lattice.CsClLattice(elements.Fe, elements.Rh, 2.993))
+Ir20Mn80 = Material(
+ "Ir20Mn80",
+ lattice.FCCSharedLattice(elements.Ir, elements.Mn, 0.2, 0.8, 3.780))
# materials defined from cif file
try:
- Al2O3 = Material("Al2O3", CIFFile(os.path.join(__path__[0],"data","Al2O3.cif")).Lattice())
+ Al2O3 = Material(
+ "Al2O3",
+ CIFFile(os.path.join(__path__[0], "data", "Al2O3.cif")).Lattice())
except:
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.materials: Warning: import of CIF file based material failed")
+ print("XU.materials: Warning: import of CIF "
+ "file based material failed")
# Alloys with special properties
+
+
class SiGe(CubicAlloy):
- def __init__(self,x):
- CubicAlloy.__init__(self,Si,Ge,x)
+
+ def __init__(self, x):
+ CubicAlloy.__init__(self, Si, Ge, x)
def lattice_const_AB(self, latA, latB, x):
"""
- method to calculate the lattice parameter of the SiGe alloy with composition
- Si_{1-x}Ge_x
+ method to calculate the lattice parameter of the SiGe alloy with
+ composition Si_{1-x}Ge_x
"""
- return latA+ (0.2*x+0.027*x**2)*latA/numpy.linalg.norm(latA)
+ return latA + (0.2 * x + 0.027 * x ** 2) * \
+ latA / numpy.linalg.norm(latA)
- def _setxb(self,x):
+ def _setxb(self, x):
"""
method to set the composition of SiGe to Si_{1-x}Ge_x
"""
- if config.VERBOSITY >= config.DEBUG: print("XU.materials.SiGe._setxb: jump to base class")
- CubicAlloy._setxb(self,x)
- if config.VERBOSITY >= config.DEBUG: print("back from base class")
- #the lattice parameters need to be done in a different way
- a = self.lattice_const_AB(self.matA.lattice.a1[0], self.matB.lattice.a1[0], x)
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.materials.SiGe._setxb: jump to base class")
+ CubicAlloy._setxb(self, x)
+ if config.VERBOSITY >= config.DEBUG:
+ print("back from base class")
+ # the lattice parameters need to be done in a different way
+ a = self.lattice_const_AB(
+ self.matA.lattice.a1[0], self.matB.lattice.a1[0], x)
self.lattice = lattice.CubicLattice(a)
self.rlattice = self.lattice.ReciprocalLattice()
- x = property(CubicAlloy._getxb,_setxb)
+ x = property(CubicAlloy._getxb, _setxb)
diff --git a/xrayutilities/math/__init__.py b/xrayutilities/math/__init__.py
index d35fe86..b69355c 100644
--- a/xrayutilities/math/__init__.py
+++ b/xrayutilities/math/__init__.py
@@ -19,6 +19,7 @@
from .transforms import Transform
from .transforms import CoordinateTransform
from .transforms import AxisToZ
+from .transforms import AxisToZ_keepXY
from .transforms import Cij2Cijkl
from .transforms import Cijkl2Cij
from .transforms import XRotation
@@ -47,12 +48,18 @@ from .functions import Lorentz1d_der_x
from .functions import Lorentz1d_der_p
from .functions import Lorentz2d
from .functions import PseudoVoigt1d
+from .functions import PseudoVoigt2d
+from .functions import Gauss1dArea
+from .functions import Gauss2dArea
+from .functions import Lorentz1dArea
from .functions import PseudoVoigt1dArea
+from .functions import multPeak1d
+from .functions import multPeak2d
from .fit import fit_peak2d
from .fit import gauss_fit
from .fit import peak_fit
from .fit import multPeakFit
-from .fit import multPeakPlot
+from .fit import multPeakPlot
from .fit import multGaussFit
-from .fit import multGaussPlot
+from .fit import multGaussPlot
diff --git a/xrayutilities/math/fit.py b/xrayutilities/math/fit.py
index 360bfbb..3a8c84d 100644
--- a/xrayutilities/math/fit.py
+++ b/xrayutilities/math/fit.py
@@ -29,17 +29,19 @@ from scipy.odr import models
from .. import config
from .. exception import InputError
-from .functions import Gauss1d,Gauss1d_der_x,Gauss1d_der_p
-from .functions import Lorentz1d,Lorentz1d_der_x,Lorentz1d_der_p
+from .functions import Gauss1d, Gauss1d_der_x, Gauss1d_der_p
+from .functions import Lorentz1d, Lorentz1d_der_x, Lorentz1d_der_p
from .functions import PseudoVoigt1d
try:
from matplotlib import pyplot as plt
-except RuntimeError:
+except ImportError:
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.analysis.sample_align: warning; plotting functionality not available")
+ print("XU.analysis.sample_align: warning; plotting functionality not"
+ "available")
-def peak_fit(xdata,ydata,iparams=[],peaktype='Gauss',maxit=200):
+
+def peak_fit(xdata, ydata, iparams=[], peaktype='Gauss', maxit=200):
"""
fit function using odr-pack wrapper in scipy similar to
https://github.com/tiagopereira/python_tips/wiki/Scipy%3A-curve-fitting
@@ -51,79 +53,86 @@ def peak_fit(xdata,ydata,iparams=[],peaktype='Gauss',maxit=200):
ydata: ycoordinates of the data which should be fit
keyword parameters:
- iparams: initial paramters for the fit (determined automatically if nothing is given)
+ iparams: initial paramters for the fit,
+ determined automatically if not specified
peaktype: type of peak to fit ('Gauss','Lorentz','PseudoVoigt')
maxit: maximal iteration number of the fit
-
+
Returns
-------
params,sd_params,itlim
- the parameters as defined in function Gauss1d/Lorentz1d or PseudoVoigt1d(x, *param)
- and their errors of the fit, as well as a boolean flag which is false in the case of a
- successful fit
+ the parameters as defined in function Gauss1d/Lorentz1d or
+ PseudoVoigt1d(x, *param) and their errors of the fit, as well as a boolean
+ flag which is false in the case of a successful fit
"""
- if peaktype=='Gauss':
- gfunc = lambda param,x: Gauss1d(x, *param)
- gfunc_dx = lambda param,x: Gauss1d_der_x(x, *param)
- gfunc_dp = lambda param,x: Gauss1d_der_p(x, *param)
- elif peaktype=='Lorentz':
- gfunc = lambda param,x: Lorentz1d(x, *param)
- gfunc_dx = lambda param,x: Lorentz1d_der_x(x, *param)
- gfunc_dp = lambda param,x: Lorentz1d_der_p(x, *param)
- elif peaktype=='PseudoVoigt':
- gfunc = lambda param,x: PseudoVoigt1d(x, *param)
+ if peaktype == 'Gauss':
+ gfunc = lambda param, x: Gauss1d(x, *param)
+ gfunc_dx = lambda param, x: Gauss1d_der_x(x, *param)
+ gfunc_dp = lambda param, x: Gauss1d_der_p(x, *param)
+ elif peaktype == 'Lorentz':
+ gfunc = lambda param, x: Lorentz1d(x, *param)
+ gfunc_dx = lambda param, x: Lorentz1d_der_x(x, *param)
+ gfunc_dp = lambda param, x: Lorentz1d_der_p(x, *param)
+ elif peaktype == 'PseudoVoigt':
+ gfunc = lambda param, x: PseudoVoigt1d(x, *param)
gfunc_dx = None
gfunc_dp = None
else:
raise InputError("keyword rgument peaktype takes invalid value!")
if not any(iparams):
- cen = numpy.sum(xdata*ydata)/numpy.sum(ydata)
- iparams = [cen,\
- numpy.sqrt(numpy.abs(numpy.sum((xdata-cen)**2*ydata)/numpy.sum(ydata))),\
- numpy.max(ydata),\
+ cen = numpy.sum(xdata * ydata) / numpy.sum(ydata)
+ iparams = [
+ cen,
+ numpy.sqrt(numpy.abs(numpy.sum((xdata - cen) ** 2 * ydata)
+ / numpy.sum(ydata))),
+ numpy.max(ydata),
numpy.min(ydata)]
- if peaktype=='PseudoVoigt':
- iparams.append(0.5) # set ETA parameter to be between Gauss and Lorentz shape
+ if peaktype == 'PseudoVoigt':
+ # set ETA parameter to be between Gauss and Lorentz shape
+ iparams.append(0.5)
if config.VERBOSITY >= config.DEBUG:
- print("XU.math.peak_fit: iparams: %s"%str(tuple(iparams)))
+ print("XU.math.peak_fit: iparams: %s" % str(tuple(iparams)))
- peak = odr.Model(gfunc, fjacd=gfunc_dx, fjacb=gfunc_dp)
+ peak = odr.Model(gfunc, fjacd=gfunc_dx, fjacb=gfunc_dp)
sy = numpy.sqrt(ydata)
- sy[sy==0] = 1
+ sy[sy == 0] = 1
mydata = odr.RealData(xdata, ydata, sy=sy)
- myodr = odr.ODR(mydata, peak, beta0=iparams,maxit=maxit)
+ myodr = odr.ODR(mydata, peak, beta0=iparams, maxit=maxit)
# use least-square fit
myodr.set_job(fit_type=2)
-# # DK commented out because this command triggers a synthax error with new scipy version 2013/5/7
+# DK commented out because this command triggers a syntax error with new scipy
+# version 2013/5/7
# if config.VERBOSITY >= config.DEBUG:
# myodr.set_iprint(final=1)
fit = myodr.run()
- #fit.pprint() # prints final message from odrpack
+ # fit.pprint() # prints final message from odrpack
if config.VERBOSITY >= config.DEBUG:
- print("XU.math.peak_fit: params: %s" %str(tuple(fit.beta)))
- print("XU.math.peak_fit: params std: %s" %str(tuple(fit.sd_beta)))
- print("XU.math.peak_fit: %s" %fit.stopreason[0])
+ print("XU.math.peak_fit: params: %s" % str(tuple(fit.beta)))
+ print("XU.math.peak_fit: params std: %s" % str(tuple(fit.sd_beta)))
+ print("XU.math.peak_fit: %s" % fit.stopreason[0])
itlim = False
if fit.stopreason[0] == 'Iteration limit reached':
itlim = True
if config.VERBOSITY >= config.INFO_LOW:
- print("XU.math.peak_fit: Iteration limit reached, do not trust the result!")
+ print("XU.math.peak_fit: Iteration limit reached, "
+ "do not trust the result!")
return fit.beta, fit.sd_beta, itlim
-def gauss_fit(xdata,ydata,iparams=[],maxit=200):
+
+def gauss_fit(xdata, ydata, iparams=[], maxit=200):
"""
Gauss fit function using odr-pack wrapper in scipy similar to
https://github.com/tiagopereira/python_tips/wiki/Scipy%3A-curve-fitting
@@ -134,21 +143,24 @@ def gauss_fit(xdata,ydata,iparams=[],maxit=200):
ydata: ycoordinates of the data which should be fit
keyword parameters:
- iparams: initial paramters for the fit (determined automatically if nothing is given
+ iparams: initial paramters for the fit,
+ determined automatically if not given
maxit: maximal iteration number of the fit
-
+
Returns
-------
params,sd_params,itlim
- the Gauss parameters as defined in function Gauss1d(x, *param)
- and their errors of the fit, as well as a boolean flag which is false in the case of a
- successful fit
+ the Gauss parameters as defined in function Gauss1d(x, *param) and their
+ errors of the fit, as well as a boolean flag which is false in the case of
+ a successful fit
"""
- return peak_fit(xdata,ydata,iparams=iparams,peaktype='Gauss',maxit=maxit)
+ return peak_fit(xdata, ydata, iparams=iparams,
+ peaktype='Gauss', maxit=maxit)
+
-def fit_peak2d(x,y,data,start,drange,fit_function,maxfev=2000):
+def fit_peak2d(x, y, data, start, drange, fit_function, maxfev=2000):
"""
fit a two dimensional function to a two dimensional data set
e.g. a reciprocal space map
@@ -159,10 +171,10 @@ def fit_peak2d(x,y,data,start,drange,fit_function,maxfev=2000):
data: data set used for fitting (e.g. intensity at the data coords)
start: set of starting parameters for the fit
used as first parameter of function fit_function
- drange: limits for the data ranges used in the fitting algorithm
- e.g. it is clever to use only a small region around the peak which
- should be fitted: [xmin,xmax,ymin,ymax]
- fit_function: function which should be fitted
+ drange: limits for the data ranges used in the fitting algorithm,
+ e.g. it is clever to use only a small region around the peak
+ which should be fitted: [xmin,xmax,ymin,ymax]
+ fit_function: function which should be fitted,
must accept the parameters (x,y,*params)
Returns
@@ -171,45 +183,53 @@ def fit_peak2d(x,y,data,start,drange,fit_function,maxfev=2000):
"""
s = time.time()
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.math.fit: Fitting started... ",end='')
+ print("XU.math.fit: Fitting started... ", end='')
start = numpy.array(start)
lx = x.flatten()
ly = y.flatten()
- mask = (lx>drange[0])*(lx<drange[1])*(ly>drange[2])*(ly<drange[3])
+ mask = (lx > drange[0]) * (lx < drange[1]) * \
+ (ly > drange[2]) * (ly < drange[3])
ly = ly[mask]
lx = lx[mask]
ldata = data.flatten()[mask]
- errfunc = lambda p,x,z,data: (fit_function(x,z,*p) - data)#/(numpy.abs(numpy.sqrt(data))+numpy.abs(numpy.sqrt(data[data!=0].min())))
- p, cov, infodict, errmsg, success = optimize.leastsq(errfunc, start, args=(lx,ly,ldata), full_output=1,maxfev=maxfev)
+ # /(numpy.abs(numpy.sqrt(data))+numpy.abs(numpy.sqrt(data[data!=0].min())))
+ errfunc = lambda p, x, z, data: (fit_function(x, z, *p) - data)
+ p, cov, infodict, errmsg, success = optimize.leastsq(
+ errfunc, start, args=(lx, ly, ldata), full_output=1, maxfev=maxfev)
s = time.time() - s
if config.VERBOSITY >= config.INFO_ALL:
- print("finished in %8.2f sec, (data length used %d)"%(s,ldata.size))
- print("XU.math.fit: %s"%errmsg)
+ print("finished in %8.2f sec, (data length used %d)" % (s, ldata.size))
+ print("XU.math.fit: %s" % errmsg)
# calculate correct variance covariance matrix
- if cov != None:
- s_sq = (errfunc(p,lx,ly,ldata)**2).sum()/(len(ldata)-len(start))
+ if cov is not None:
+ s_sq = (errfunc(p, lx, ly, ldata) ** 2).sum() / \
+ (len(ldata) - len(start))
pcov = cov * s_sq
- else: pcov = numpy.zeros((len(start),len(start)))
+ else:
+ pcov = numpy.zeros((len(start), len(start)))
- if success not in [1,2,3,4]:
+ if success not in [1, 2, 3, 4]:
print("XU.math.fit: Could not obtain fit!")
- return p,pcov
+ return p, pcov
-def multGaussFit(*args,**kwargs):
+def multGaussFit(*args, **kwargs):
"""
convenience function to keep API stable
see multPeakFit for documentation
"""
- kwargs['peaktype']='Gaussian'
- return multPeakFit(*args,**kwargs)
+ kwargs['peaktype'] = 'Gaussian'
+ return multPeakFit(*args, **kwargs)
+
-def multPeakFit(x,data,peakpos,peakwidth,dranges=None,peaktype='Gaussian'):
+def multPeakFit(x, data, peakpos, peakwidth, dranges=None,
+ peaktype='Gaussian'):
"""
- function to fit multiple Gaussian/Lorentzian peaks with linear background to a set of data
+ function to fit multiple Gaussian/Lorentzian peaks with linear background
+ to a set of data
Parameters
----------
@@ -219,7 +239,8 @@ def multPeakFit(x,data,peakpos,peakwidth,dranges=None,peaktype='Gaussian'):
peakwidth: initial values for the peak width
dranges: list of tuples with (min,max) value of the data ranges to use.
does not need to have the same number of entries as peakpos
- peaktype: type of peaks to be used: can be either 'Gaussian' or 'Lorentzian'
+ peaktype: type of peaks to be used: can be either 'Gaussian' or
+ 'Lorentzian'
Returns
-------
@@ -230,10 +251,10 @@ def multPeakFit(x,data,peakpos,peakwidth,dranges=None,peaktype='Gaussian'):
amp: list of amplitudes of the peaks derived by the fit
background: array of background values at positions x
"""
- if peaktype=='Gaussian':
+ if peaktype == 'Gaussian':
pfunc = Gauss1d
pfunc_derx = Gauss1d_der_x
- elif peaktype=='Lorentzian':
+ elif peaktype == 'Lorentzian':
pfunc = Lorentz1d
pfunc_derx = Lorentz1d_der_x
else:
@@ -241,31 +262,36 @@ def multPeakFit(x,data,peakpos,peakwidth,dranges=None,peaktype='Gaussian'):
def deriv_x(p, x):
"""
- function to calculate the derivative of the signal of multiple peaks and background w.r.t. the x-coordinate
+ function to calculate the derivative of the signal of multiple peaks
+ and background w.r.t. the x-coordinate
- p: list of parameters, for every peak there needs to be position, sigma, amplitude and at the end
- two values for the linear background function (b0,b1)
+ p: list of parameters, for every peak there needs to be position,
+ sigma, amplitude and at the end two values for the linear background
+ function (b0,b1)
x: x-coordinate
"""
derx = numpy.zeros(x.size)
# sum up peak functions contributions
- for i in range(len(p)//3):
- ldx = pfunc_derx(x,p[3*i],p[3*i+1],p[3*i+2],0)
+ for i in range(len(p) // 3):
+ ldx = pfunc_derx(x, p[3 * i], p[3 * i + 1], p[3 * i + 2], 0)
derx += ldx
# background contribution
- k = p[-2]; d = p[-1]
- b = numpy.ones(x.size)*k
+ k = p[-2]
+ d = p[-1]
+ b = numpy.ones(x.size) * k
+
+ return derx + b
- return derx+b
-
def deriv_p(p, x):
"""
- function to calculate the derivative of the signal of multiple peaks and background w.r.t. the parameters
+ function to calculate the derivative of the signal of multiple peaks
+ and background w.r.t. the parameters
- p: list of parameters, for every peak there needs to be position, sigma, amplitude and at the end
- two values for the linear background function (b0,b1)
+ p: list of parameters, for every peak there needs to be position,
+ sigma, amplitude and at the end two values for the linear background
+ function (b0,b1)
x: x-coordinate
returns derivative w.r.t. all the parameters with shape (len(p),x.size)
@@ -273,21 +299,26 @@ def multPeakFit(x,data,peakpos,peakwidth,dranges=None,peaktype='Gaussian'):
derp = numpy.empty(0)
# peak functions contributions
- for i in range(len(p)//3):
- lp = (p[3*i],p[3*i+1],p[3*i+2],0)
+ for i in range(len(p) // 3):
+ lp = (p[3 * i], p[3 * i + 1], p[3 * i + 2], 0)
if peaktype == 'Gaussian':
- derp = numpy.append(derp,-2*(lp[0]-x)*pfunc(x,*lp))
- derp = numpy.append(derp,(lp[0]-x)**2/(2*lp[1]**3)*pfunc(x,*lp))
- derp = numpy.append(derp,pfunc(x,*lp)/lp[2])
- else: # Lorentzian
- derp = numpy.append(derp,4*(x-lp[0])* lp[2]/lp[1]/(1+(2*(x-lp[0])/lp[1])**2)**2)
- derp = numpy.append(derp,4*(lp[0]-x)* lp[2]/lp[1]**2/(1+(2*(x-lp[0])/lp[1])**2)**2)
- derp = numpy.append(derp,1/(1+(2*(x-p[0])/p[1])**2))
-
+ derp = numpy.append(derp, -2 * (lp[0] - x) * pfunc(x, *lp))
+ derp = numpy.append(
+ derp, (lp[0] - x) ** 2 / (2 * lp[1] ** 3) * pfunc(x, *lp))
+ derp = numpy.append(derp, pfunc(x, *lp) / lp[2])
+ else: # Lorentzian
+ derp = numpy.append(derp, 4 * (x - lp[0]) * lp[2] / lp[1] /
+ (1 + (2 * (x - lp[0]) / lp[1]) ** 2) ** 2)
+ derp = numpy.append(derp, 4 * (lp[0] - x) * lp[2] /
+ lp[1] ** 2 / (1 + (2 * (x - lp[0]) /
+ lp[1]) ** 2) ** 2)
+ derp = numpy.append(derp,
+ 1 / (1 + (2 * (x - p[0]) / p[1]) ** 2))
+
# background contributions
- derp = numpy.append(derp,x)
- derp = numpy.append(derp,numpy.ones(x.size))
-
+ derp = numpy.append(derp, x)
+ derp = numpy.append(derp, numpy.ones(x.size))
+
# reshape output
derp.shape = (len(p),) + x.shape
return derp
@@ -296,61 +327,63 @@ def multPeakFit(x,data,peakpos,peakwidth,dranges=None,peaktype='Gaussian'):
"""
function to calculate the signal of multiple peaks and background
- p: list of parameters, for every peak there needs to be position, sigma, amplitude and at the end
- two values for the linear background function (k,d)
+ p: list of parameters, for every peak there needs to be position,
+ sigma, amplitude and at the end two values for the linear background
+ function (k,d)
x: x-coordinate
"""
f = numpy.zeros(x.size)
# sum up peak functions
- for i in range(len(p)//3):
- lf = pfunc(x,p[3*i],p[3*i+1],p[3*i+2],0)
+ for i in range(len(p) // 3):
+ lf = pfunc(x, p[3 * i], p[3 * i + 1], p[3 * i + 2], 0)
f += lf
# background
- k = p[-2]; d = p[-1]
- b = numpy.polyval((k,d),x)
+ k = p[-2]
+ d = p[-1]
+ b = numpy.polyval((k, d), x)
- return f+b
+ return f + b
##########################
# create local data set (extract data ranges)
if dranges:
- mask = numpy.array([False]*x.size)
+ mask = numpy.array([False] * x.size)
for i in range(len(dranges)):
lrange = dranges[i]
- lmask = numpy.logical_and(x>lrange[0],x<lrange[1])
- mask = numpy.logical_or(mask,lmask)
+ lmask = numpy.logical_and(x > lrange[0], x < lrange[1])
+ mask = numpy.logical_or(mask, lmask)
lx = x[mask]
ldata = data[mask]
- else:
+ else:
lx = x
ldata = data
# create initial parameter list
p = []
-
+
# background
- k,d = numpy.polyfit(lx, ldata, 1)
-
+ k, d = numpy.polyfit(lx, ldata, 1)
+
# peak parameters
for i in range(len(peakpos)):
- amp = ldata[(lx-peakpos[i])>=0][0] - numpy.polyval((k,d),lx)[(lx-peakpos[i])>=0][0]
- p += [peakpos[i],peakwidth[i],amp]
+ amp = ldata[(lx - peakpos[i]) >= 0][0] - \
+ numpy.polyval((k, d), lx)[(lx - peakpos[i]) >= 0][0]
+ p += [peakpos[i], peakwidth[i], amp]
# background parameters
- p += [k,d]
+ p += [k, d]
if(config.VERBOSITY >= config.DEBUG):
print("XU.math.multGaussFit: intial parameters")
print(p)
-
##########################
# fit with odrpack
- model = odr.Model(fsignal, fjacd=deriv_x, fjacb=deriv_p)
- odata = odr.RealData(lx,ldata)
- my_odr = odr.ODR(odata,model,beta0=p)
+ model = odr.Model(fsignal, fjacd=deriv_x, fjacb=deriv_p)
+ odata = odr.RealData(lx, ldata)
+ my_odr = odr.ODR(odata, model, beta0=p)
# fit type 2 for least squares
my_odr.set_job(fit_type=2)
fit = my_odr.run()
@@ -360,31 +393,36 @@ def multPeakFit(x,data,peakpos,peakwidth,dranges=None,peaktype='Gaussian'):
print(fit.beta)
try:
if fit.stopreason[0] not in ['Sum of squares convergence']:
- print("XU.math.multPeakFit: fit NOT converged (%s)" %fit.stopreason[0])
- return None,None,None,None
+ print("XU.math.multPeakFit: fit NOT converged (%s)"
+ % fit.stopreason[0])
+ return None, None, None, None
except:
- print("XU.math.multPeakFit: fit most probably NOT converged (%s)" %str(fit.stopreason))
- return None,None,None,None
+ print("XU.math.multPeakFit: fit most probably NOT converged (%s)"
+ % str(fit.stopreason))
+ return None, None, None, None
# prepare return values
fpos = fit.beta[:-2:3]
fwidth = numpy.abs(fit.beta[1:-2:3])
famp = fit.beta[2::3]
- background = numpy.polyval((fit.beta[-2],fit.beta[-1]),x)
+ background = numpy.polyval((fit.beta[-2], fit.beta[-1]), x)
- return fpos,fwidth,famp,background
+ return fpos, fwidth, famp, background
-def multGaussPlot(*args,**kwargs):
+def multGaussPlot(*args, **kwargs):
"""
convenience function to keep API stable
see multPeakPlot for documentation
"""
- kwargs['peaktype']='Gaussian'
- return multPeakPlot(*args,**kwargs)
+ kwargs['peaktype'] = 'Gaussian'
+ return multPeakPlot(*args, **kwargs)
-def multPeakPlot(x,fpos,fwidth,famp,background,dranges=None,peaktype='Gaussian',fig="xu_plot",fact=1.):
+
+def multPeakPlot(x, fpos, fwidth, famp, background, dranges=None,
+ peaktype='Gaussian', fig="xu_plot", fact=1.):
"""
- function to plot multiple Gaussian/Lorentz peaks with background values given by an array
+ function to plot multiple Gaussian/Lorentz peaks with background values
+ given by an array
Parameters
----------
@@ -395,41 +433,44 @@ def multPeakPlot(x,fpos,fwidth,famp,background,dranges=None,peaktype='Gaussian',
background: array with background values
dranges: list of tuples with (min,max) value of the data ranges to use.
does not need to have the same number of entries as fpos
- peaktype: type of peaks to be used: can be either 'Gaussian' or 'Lorentzian'
+ peaktype: type of peaks to be used: can be either 'Gaussian' or
+ 'Lorentzian'
+
fig: matplotlib figure number or name
fact: factor to use as multiplicator in the plot
"""
- try: plt.__name__
+ try:
+ plt.__name__
except NameError:
- print("XU.math.multPeakPlot: Warning: plot functionality not available")
+ print("XU.math.multPeakPlot: Warning: plot functionality not "
+ "available")
return
-
+
plt.figure(fig)
# plot single peaks
if dranges:
- mask = numpy.array([False]*x.size)
+ mask = numpy.array([False] * x.size)
for i in range(len(dranges)):
lrange = dranges[i]
- lmask = numpy.logical_and(x>lrange[0],x<lrange[1])
- mask = numpy.logical_or(mask,lmask)
+ lmask = numpy.logical_and(x > lrange[0], x < lrange[1])
+ mask = numpy.logical_or(mask, lmask)
lx = x[mask]
lb = background[mask]
- else:
+ else:
lx = x
lb = background
f = numpy.zeros(lx.size)
for i in range(len(fpos)):
- if peaktype=='Gaussian':
- lf = Gauss1d(lx,fpos[i],fwidth[i],famp[i],0)
- elif peaktype=='Lorentzian':
- lf = Lorentz1d(lx,fpos[i],fwidth[i],famp[i],0)
- else:
+ if peaktype == 'Gaussian':
+ lf = Gauss1d(lx, fpos[i], fwidth[i], famp[i], 0)
+ elif peaktype == 'Lorentzian':
+ lf = Lorentz1d(lx, fpos[i], fwidth[i], famp[i], 0)
+ else:
raise ValueError('wrong value for parameter peaktype was given')
f += lf
- plt.plot(lx,(lf+lb)*fact,'k:')
+ plt.plot(lx, (lf + lb) * fact, 'k:')
# plot summed signal
- plt.plot(lx,(f+lb)*fact,'r-',lw=1.5)
-
+ plt.plot(lx, (f + lb) * fact, 'r-', lw=1.5)
diff --git a/xrayutilities/math/functions.py b/xrayutilities/math/functions.py
index a175c67..543fb37 100644
--- a/xrayutilities/math/functions.py
+++ b/xrayutilities/math/functions.py
@@ -13,7 +13,7 @@
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
-# Copyright (C) 2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2012-2014 Dominik Kriegner <dominik.kriegner at gmail.com>
"""
module with several common function needed in xray data analysis
@@ -24,7 +24,8 @@ import scipy.integrate
from .. import config
-def smooth(x,n):
+
+def smooth(x, n):
"""
function to smooth an array of data by averaging N adjacent data points
@@ -41,20 +42,20 @@ def smooth(x,n):
raise ValueError("smooth only accepts 1 dimension arrays.")
if x.size < n:
raise ValueError("Input vector needs to be bigger than n.")
- if n<2:
+ if n < 2:
return x
# avoid boundary effects by adding mirrored signal at the boundaries
- s=numpy.r_[x[n-1:0:-1],x,x[-1:-n-1:-1]]
- w=numpy.ones(n,'d')
- y=numpy.convolve(w/w.sum(),s,mode='same')
- return y[n:-n+1]
+ s = numpy.r_[x[n - 1:0:-1], x, x[-1:-n - 1:-1]]
+ w = numpy.ones(n, 'd')
+ y = numpy.convolve(w / w.sum(), s, mode='same')
+ return y[n:-n + 1]
-def kill_spike(data,threshold=2.):
+def kill_spike(data, threshold=2.):
"""
- function to smooth **single** data points which differ from the average of the neighboring data
- points by more than the threshold factor. Such spikes will be replaced by the mean value of the
- next neighbors.
+ function to smooth **single** data points which differ from the average of
+ the neighboring data points by more than the threshold factor. Such spikes
+ will be replaced by the mean value of the next neighbors.
.. warning:: Use this function carefully not to manipulate your data!
@@ -65,25 +66,27 @@ def kill_spike(data,threshold=2.):
Returns
-------
- 1d data-array with spikes removed
+ 1d data-array with spikes removed
"""
dataout = data.copy()
- mean = (data[:-2] + data[2:])/2.
- mask = numpy.logical_or( numpy.abs(data[1:-1]*threshold) < numpy.abs(mean) , numpy.abs(data[1:-1]/threshold) > numpy.abs(mean) )
- #ensure that only single value are corrected and neighboring are ignored
- for i in range(1,len(mask)-1):
- if mask[i-1] and mask[i] and mask[i+1]:
- mask[i-1]=False
- mask[i+1]=False
+ mean = (data[:-2] + data[2:]) / 2.
+ mask = numpy.logical_or(
+ numpy.abs(data[1:-1] * threshold) < numpy.abs(mean),
+ numpy.abs(data[1:-1] / threshold) > numpy.abs(mean))
+ # ensure that only single value are corrected and neighboring are ignored
+ for i in range(1, len(mask) - 1):
+ if mask[i - 1] and mask[i] and mask[i + 1]:
+ mask[i - 1] = False
+ mask[i + 1] = False
dataout[1:-1][mask] = (numpy.abs(mean))[mask]
return dataout
-def Gauss1d(x,*p):
+def Gauss1d(x, *p):
"""
function to calculate a general one dimensional Gaussian
@@ -98,13 +101,19 @@ def Gauss1d(x,*p):
-------
the value of the Gaussian described by the parameters p
at position x
- """
- g = p[3]+p[2]*numpy.exp(-((p[0]-x)/p[1])**2/2.)
+ Example
+ -------
+ Calling with a list of parameters needs a call looking as shown below
+ (note the '*') or explicit listing of the parameters:
+ >>> Gauss1d(x,*p)
+ >>> Gauss1d(numpy.linspace(0,10,100), 5, 1, 1e3, 0)
+ """
+ g = p[3] + p[2] * numpy.exp(-((p[0] - x) / p[1]) ** 2 / 2.)
return g
-def Gauss1d_der_x(x,*p):
+def Gauss1d_der_x(x, *p):
"""
function to calculate the derivative of a Gaussian with respect to x
@@ -113,10 +122,10 @@ def Gauss1d_der_x(x,*p):
lp = numpy.copy(p)
lp[3] = 0
- return 2*(p[0]-x)*Gauss1d(x,*lp)
+ return 2 * (p[0] - x) * Gauss1d(x, *lp)
-def Gauss1d_der_p(x,*p):
+def Gauss1d_der_p(x, *p):
"""
function to calculate the derivative of a Gaussian with respect the
parameters p
@@ -125,16 +134,16 @@ def Gauss1d_der_p(x,*p):
"""
lp = numpy.copy(p)
lp[3] = 0
- r = numpy.concatenate(( -2*(p[0]-x)*Gauss1d(x,*lp),\
- (p[0]-x)**2/(2*p[1]**3)*Gauss1d(x,*lp),\
- Gauss1d(x,*lp)/p[2],\
- numpy.ones(x.shape,dtype=numpy.float) ))
+ r = numpy.concatenate((-2 * (p[0] - x) * Gauss1d(x, *lp),
+ (p[0] - x) ** 2 / (2 * p[1] ** 3) * Gauss1d(x, *lp),
+ Gauss1d(x, *lp) / p[2],
+ numpy.ones(x.shape, dtype=numpy.float)))
r.shape = (4,) + x.shape
return r
-def Gauss2d(x,y,*p):
+def Gauss2d(x, y, *p):
"""
function to calculate a general two dimensional Gaussian
@@ -157,11 +166,12 @@ def Gauss2d(x,y,*p):
xp = x * numpy.cos(p[6]) - y * numpy.sin(p[6])
yp = x * numpy.sin(p[6]) + y * numpy.cos(p[6])
- g = p[5]+p[4]*numpy.exp(-(((rcen_x-xp)/p[2])**2+
- ((rcen_y-yp)/p[3])**2)/2.)
+ g = p[5] + p[4] * numpy.exp(-(((rcen_x - xp) / p[2]) ** 2 +
+ ((rcen_y - yp) / p[3]) ** 2) / 2.)
return g
-def Gauss3d(x,y,z,*p):
+
+def Gauss3d(x, y, z, *p):
"""
function to calculate a general three dimensional Gaussian
@@ -178,17 +188,21 @@ def Gauss3d(x,y,z,*p):
at positions (x,y,z)
"""
- g = p[7]+p[6]*numpy.exp(-(((x-p[0])/p[3])**2+((y-p[1])/p[4])**2+((z-p[2])/p[5])**2)/2.)
+ g = p[7] + p[6] * numpy.exp(-(((x - p[0]) / p[3]) ** 2 +
+ ((y - p[1]) / p[4]) ** 2 +
+ ((z - p[2]) / p[5]) ** 2) / 2.)
return g
-def TwoGauss2d(x,y,*p):
+
+def TwoGauss2d(x, y, *p):
"""
function to calculate two general two dimensional Gaussians
Parameters
----------
p: list of parameters of the Gauss-function
- [XCEN1,YCEN1,SIGMAX1,SIGMAY1,AMP1,ANGLE1,XCEN2,YCEN2,SIGMAX2,SIGMAY2,AMP2,ANGLE2,BACKGROUND]
+ [XCEN1,YCEN1,SIGMAX1,SIGMAY1,AMP1,ANGLE1,XCEN2,YCEN2,
+ SIGMAX2,SIGMAY2,AMP2,ANGLE2,BACKGROUND]
SIGMA = FWHM / (2*sqrt(2*log(2)))
ANGLE = rotation of the X,Y direction of the Gaussian in radians
x,y: coordinate(s) where the function should be evaluated
@@ -200,14 +214,15 @@ def TwoGauss2d(x,y,*p):
"""
p = list(p)
- p1 = p[0:5] + [p[12],] + [p[6],]
- p2 = p[6:11] + [p[12],] +[p[11],]
+ p1 = p[0:5] + [p[12], ] + [p[5], ]
+ p2 = p[6:11] + [p[12], ] + [p[11], ]
- g = Gauss2d(x,y,*p1) + Gauss2d(x,y,*p2)
+ g = Gauss2d(x, y, *p1) + Gauss2d(x, y, *p2)
return g
-def Lorentz1d(x,*p):
+
+def Lorentz1d(x, *p):
"""
function to calculate a general one dimensional Lorentzian
@@ -223,37 +238,39 @@ def Lorentz1d(x,*p):
at position (x,y)
"""
-
- g = p[3]+p[2]/(1+(2*(x-p[0])/p[1])**2)
-
+ g = p[3] + p[2] / (1 + (2 * (x - p[0]) / p[1]) ** 2)
return g
-def Lorentz1d_der_x(x,*p):
+
+def Lorentz1d_der_x(x, *p):
"""
function to calculate the derivative of a Gaussian with respect to x
for parameter description see Lorentz1d
"""
- return 4*(p[0]-x)* p[2]/p[1]/(1+(2*(x-p[0])/p[1])**2)**2
+ return 4 * (p[0] - x) * p[2] / p[1] / \
+ (1 + (2 * (x - p[0]) / p[1]) ** 2) ** 2
-def Lorentz1d_der_p(x,*p):
+
+def Lorentz1d_der_p(x, *p):
"""
function to calculate the derivative of a Gaussian with respect the
parameters p
for parameter description see Lorentz1d
"""
-
- r = numpy.concatenate(( 4*(x-p[0])* p[2]/p[1]/(1+(2*(x-p[0])/p[1])**2)**2,\
- 4*(p[0]-x)* p[2]/p[1]**2/(1+(2*(x-p[0])/p[1])**2)**2,\
- 1/(1+(2*(x-p[0])/p[1])**2),\
- numpy.ones(x.shape,dtype=numpy.float) ))
+ r = numpy.concatenate((
+ 4 * (x - p[0]) * p[2] / p[1] / (1 + (2 * (x - p[0]) / p[1]) ** 2) ** 2,
+ 4 * (p[0] - x) * p[2] / p[1] ** 2 /
+ (1 + (2 * (x - p[0]) / p[1]) ** 2) ** 2,
+ 1 / (1 + (2 * (x - p[0]) / p[1]) ** 2),
+ numpy.ones(x.shape, dtype=numpy.float)))
r.shape = (4,) + x.shape
-
return r
-def Lorentz2d(x,y,*p):
+
+def Lorentz2d(x, y, *p):
"""
function to calculate a general two dimensional Lorentzian
@@ -269,59 +286,138 @@ def Lorentz2d(x,y,*p):
the value of the Lorentian described by the parameters p
at position (x,y)
"""
-
rcen_x = p[0] * numpy.cos(p[6]) - p[1] * numpy.sin(p[6])
rcen_y = p[0] * numpy.sin(p[6]) + p[1] * numpy.cos(p[6])
xp = x * numpy.cos(p[6]) - y * numpy.sin(p[6])
yp = x * numpy.sin(p[6]) + y * numpy.cos(p[6])
- g = p[5]+p[4]/(1+(2*(rcen_x-xp)/p[2])**2+(2*(rcen_y-yp)/p[3])**2)
+ g = p[5] + p[4] / (1 + (2 * (rcen_x - xp) / p[2]) **
+ 2 + (2 * (rcen_y - yp) / p[3]) ** 2)
return g
-def PseudoVoigt1d(x,*p):
+def PseudoVoigt1d(x, *p):
"""
- function to calculate a pseudo Voigt function as linear combination of a Gauss and Lorentz peak
+ function to calculate a pseudo Voigt function as linear combination of a
+ Gauss and Lorentz peak
Parameters
----------
- p: list of parameters of the Lorentz-function
+ p: list of parameters of the pseudo Voigt-function
[XCEN,FWHM,AMP,BACKGROUND,ETA]
- ETA: 0 ...1 0 means pure Gauss and 1 means pure Lorentz
+ ETA: 0 ...1 0 means pure Gauss and 1 means pure Lorentz
x: coordinate(s) where the function should be evaluated
Returns
-------
the value of the PseudoVoigt described by the parameters p
+ at position 'x'
+ """
+ sigma = p[1] / (2 * numpy.sqrt(2 * numpy.log(2)))
+ f = p[3] + p[4] * Lorentz1d(x, p[0], p[1], p[2], 0) + \
+ (1 - p[4]) * Gauss1d(x, p[0], sigma, p[2], 0)
+ return f
+
+
+def PseudoVoigt2d(x, y, *p):
+ """
+ function to calculate a pseudo Voigt function as linear combination of a
+ Gauss and Lorentz peak in two dimensions
+
+ Parameters
+ ----------
+ x,y: coordinate(s) where the function should be evaluated
+ p: list of parameters of the pseudo Voigt-function
+ [XCEN,YCEN,FWHMX,FWHMY,AMP,BACKGROUND,ANGLE,ETA]
+ ETA: 0 ...1 0 means pure Gauss and 1 means pure Lorentz
+
+ Returns
+ -------
+ the value of the PseudoVoigt described by the parameters p
at position (x,y)
+ """
+ sigmax = p[2] / (2 * numpy.sqrt(2 * numpy.log(2)))
+ sigmay = p[3] / (2 * numpy.sqrt(2 * numpy.log(2)))
+ f = p[5] + p[7] * Lorentz2d(x, y, p[0], p[1], p[2], p[3], p[4], 0, p[6]) + \
+ (1 - p[7]) * Gauss2d(x, y, p[0], p[1], sigmax, sigmay, p[4], 0, p[6])
+ return f
+
+def Gauss1dArea(*p):
"""
+ function to calculate the area of a Gauss function with neglected
+ background
- f = p[3]+p[2] * ( p[4]*(1/(1+(2*(x-p[0])/(p[1]/2.))**2)) + (1-p[4])*numpy.exp(-numpy.log(2)*((p[0]-x)/(p[1]/2.))**2) )
+ Parameters
+ ----------
+ p: list of parameters of the Gauss-function
+ [XCEN,SIGMA,AMP,BACKGROUND]
+ Returns
+ -------
+ the area of the Gaussian described by the parameters p
+ """
+ f = p[2] * numpy.sqrt(2 * numpy.pi) * p[1]
return f
-def PseudoVoigt1dArea(*p):
+
+def Gauss2dArea(*p):
"""
- function to calculate the area of a pseudo Voigt function with neglected background
+ function to calculate the area of a 2D Gauss function with neglected
+ background
+
+ Parameters
+ ----------
+ p: list of parameters of the Gauss-function
+ [XCEN,YCEN,SIGMAX,SIGMAY,AMP,ANGLE,BACKGROUND]
+
+ Returns
+ -------
+ the area of the Gaussian described by the parameters p
+ """
+ f = p[4] * numpy.sqrt(2 * numpy.pi) ** 2 * p[2] * p[3]
+ return f
+
+
+def Lorentz1dArea(*p):
+ """
+ function to calculate the area of a Lorentz function with neglected
+ background
Parameters
----------
p: list of parameters of the Lorentz-function
- [XCEN,FWHM,AMP,BACKGROUND,ETA]
- ETA: 0 ...1 0 means pure Gauss and 1 means pure Lorentz
+ [XCEN,FWHM,AMP,BACKGROUND]
Returns
-------
- the value of the PseudoVoigt described by the parameters p
- at position (x,y)
+ the area of the Lorentzian described by the parameters p
+ """
+ f = p[2] * numpy.pi / (2. / (p[1]))
+ return f
+
+def PseudoVoigt1dArea(*p):
"""
+ function to calculate the area of a pseudo Voigt function with neglected
+ background
- f = p[2] * ( p[4]*numpy.pi/(4./(p[1])) + (1.-p[4])*numpy.sqrt(numpy.pi)/(numpy.sqrt(numpy.log(2))*2./(p[1])) )
+ Parameters
+ ----------
+ p: list of parameters of the Lorentz-function
+ [XCEN,FWHM,AMP,BACKGROUND,ETA]
+ ETA: 0 ...1 0 means pure Gauss and 1 means pure Lorentz
+ Returns
+ -------
+ the area of the PseudoVoigt described by the parameters p
+ """
+ sigma = p[1] / (2 * numpy.sqrt(2 * numpy.log(2)))
+ f = p[4] * Lorentz1dArea(*p) + (1. - p[4]) * \
+ Gauss1dArea(p[0], sigma, p[2], p[3])
return f
+
def Debye1(x):
"""
function to calculate the first Debye function as needed
@@ -346,17 +442,120 @@ def Debye1(x):
"""
integration kernel for the numeric integration
"""
- y = t/(numpy.exp(t)-1)
+ y = t / (numpy.exp(t) - 1)
return y
- if x>0.:
+ if x > 0.:
integral = scipy.integrate.quad(__int_kernel, 0, x)
- d1 = (1/float(x)) * integral[0]
+ d1 = (1 / float(x)) * integral[0]
else:
- integral = (0,0)
+ integral = (0, 0)
d1 = 1.
if (config.VERBOSITY >= config.DEBUG):
- print("XU.math.Debye1: Debye integral value/error estimate: %g %g"%(integral[0],integral[1]))
+ print(
+ "XU.math.Debye1: Debye integral value/error estimate: %g %g" %
+ (integral[0], integral[1]))
return d1
+
+
+def multPeak1d(x, *args):
+ """
+ function to calculate the sum of multiple peaks in 1D.
+ the peaks can be of different type and a background function (polynom)
+ can also be included.
+
+ Parameters
+ ----------
+ x: coordinate where the function should be evaluated
+ args: list of peak/function types and parameters for every function
+ type two arguments need to be given first the type of function
+ as string with possible values 'g': Gaussian, 'l': Lorentzian,
+ 'v': PseudoVoigt, 'p': polynom the second type of arguments is
+ the tuple/list of parameters of the respective function. See
+ documentation of math.Gauss1d, math.Lorentz1d,
+ math.PseudoVoigt1d, and numpy.polyval for details of the
+ different function types.
+
+ Returns
+ -------
+ value of the sum of functions at position x
+ """
+ if len(args) % 2 != 0:
+ raise ValueError('number of arguments must be even!')
+
+ if numpy.isscalar(x):
+ f = 0
+ else:
+ lx = numpy.array(x)
+ f = numpy.zeros(lx.shape)
+
+ for i in range(int(len(args) / 2)):
+ ftype = str.lower(args[2 * i])
+ fparam = args[2 * i + 1]
+ if ftype == 'g':
+ f += Gauss1d(x, *fparam)
+ elif ftype == 'l':
+ f += Lorentz1d(x, *fparam)
+ elif ftype == 'v':
+ f += PseudoVoigt1d(x, *fparam)
+ elif ftype == 'p':
+ if isinstance(fparam, (tuple, list, numpy.ndarray)):
+ f += numpy.polyval(fparam, x)
+ else:
+ f += numpy.polyval((fparam,), x)
+ else:
+ raise ValueError('invalid function type given!')
+
+ return f
+
+
+def multPeak2d(x, y, *args):
+ """
+ function to calculate the sum of multiple peaks in 2D.
+ the peaks can be of different type and a background function (polynom)
+ can also be included.
+
+ Parameters
+ ----------
+ x,y: coordinates where the function should be evaluated
+ args: list of peak/function types and parameters for every function
+ type two arguments need to be given first the type of function
+ as string with possible values 'g': Gaussian, 'l': Lorentzian,
+ 'v': PseudoVoigt, 'c': constant the second type of arguments is
+ the tuple/list of parameters of the respective function. See
+ documentation of math.Gauss2d, math.Lorentz2d,
+ math.PseudoVoigt2d for details of the different function types.
+ The constant accepts a single float which will be added to the
+ data
+
+ Returns
+ -------
+ value of the sum of functions at position (x,y)
+ """
+ if len(args) % 2 != 0:
+ raise ValueError('number of arguments must be even!')
+
+ if numpy.isscalar(x):
+ f = 0
+ else:
+ lx = numpy.array(x)
+ ly = numpy.array(y)
+ f = numpy.zeros(lx.shape)
+
+ for i in range(int(len(args) / 2)):
+ ftype = str.lower(args[2 * i])
+ fparam = args[2 * i + 1]
+ if ftype == 'g':
+ f += Gauss2d(lx, ly, *fparam)
+ elif ftype == 'l':
+ f += Lorentz2d(lx, ly, *fparam)
+ elif ftype == 'v':
+ f += PseudoVoigt2d(lx, ly, *fparam)
+ elif ftype == 'c':
+ f += fparam
+ else:
+ raise ValueError('invalid function type given!')
+
+ return f
diff --git a/xrayutilities/math/transforms.py b/xrayutilities/math/transforms.py
index bc00618..7cf57cf 100644
--- a/xrayutilities/math/transforms.py
+++ b/xrayutilities/math/transforms.py
@@ -22,18 +22,20 @@ from . import vector
from .. import config
-map_ijkl2ij = {"00":0,"11":1,"22":2,
- "12":3,"20":4,"01":5,
- "21":6,"02":7,"10":8}
-map_ij2ijkl = {"0":[0,0],"1":[1,1],"2":[2,2],
- "3":[1,2],"4":[2,0],"5":[0,1],
- "6":[2,1],"7":[0,2],"8":[1,0]}
+map_ijkl2ij = {"00": 0, "11": 1, "22": 2,
+ "12": 3, "20": 4, "01": 5,
+ "21": 6, "02": 7, "10": 8}
+map_ij2ijkl = {"0": [0, 0], "1": [1, 1], "2": [2, 2],
+ "3": [1, 2], "4": [2, 0], "5": [0, 1],
+ "6": [2, 1], "7": [0, 2], "8": [1, 0]}
+
+
+def index_map_ijkl2ij(i, j):
+ return map_ijkl2ij["%i%i" % (i, j)]
-def index_map_ijkl2ij(i,j):
- return map_ijkl2ij["%i%i" %(i,j)]
def index_map_ij2ijkl(ij):
- return map_ij2ijkl["%i" %ij]
+ return map_ij2ijkl["%i" % ij]
def Cij2Cijkl(cij):
@@ -48,25 +50,26 @@ def Cij2Cijkl(cij):
cijkl .............. (3,3,3,3) cijkl tensor as numpy array
"""
- #first have to build a 9x9 matrix from the 6x6 one
- m = numpy.zeros((9,9),dtype=numpy.double)
- m[0:6,0:6] = cij[:,:]
- m[6:9,0:6] = cij[3:6,:]
- m[0:6,6:9] = cij[:,3:6]
- m[6:9,6:9] = cij[3:6,3:6]
-
- #now create the full tensor
- cijkl = numpy.zeros((3,3,3,3),dtype=numpy.double)
-
- for i in range(0,3):
- for j in range(0,3):
- for k in range(0,3):
- for l in range(0,3):
- mi = index_map_ijkl2ij(i,j)
- mj = index_map_ijkl2ij(k,l)
- cijkl[i,j,k,l] = m[mi,mj]
+ # first have to build a 9x9 matrix from the 6x6 one
+ m = numpy.zeros((9, 9), dtype=numpy.double)
+ m[0:6, 0:6] = cij[:, :]
+ m[6:9, 0:6] = cij[3:6, :]
+ m[0:6, 6:9] = cij[:, 3:6]
+ m[6:9, 6:9] = cij[3:6, 3:6]
+
+ # now create the full tensor
+ cijkl = numpy.zeros((3, 3, 3, 3), dtype=numpy.double)
+
+ for i in range(0, 3):
+ for j in range(0, 3):
+ for k in range(0, 3):
+ for l in range(0, 3):
+ mi = index_map_ijkl2ij(i, j)
+ mj = index_map_ijkl2ij(k, l)
+ cijkl[i, j, k, l] = m[mi, mj]
return cijkl
+
def Cijkl2Cij(cijkl):
"""
Converts the full rank 4 tensor of the elastic constants to
@@ -79,32 +82,34 @@ def Cijkl2Cij(cijkl):
cij ................ (6,6) cij matrix as a numpy array
"""
- #build the temporary 9x9 matrix
- m = numpy.zeros((9,9),dtype=numpy.double)
+ # build the temporary 9x9 matrix
+ m = numpy.zeros((9, 9), dtype=numpy.double)
- for i in range(0,9):
- for j in range(0,9):
+ for i in range(0, 9):
+ for j in range(0, 9):
ij = index_map_ij2ijkl(i)
kl = index_map_ij2ijkl(j)
- m[i,j] = cijkl[ij[0],ij[1],kl[0],kl[1]]
+ m[i, j] = cijkl[ij[0], ij[1], kl[0], kl[1]]
- cij = m[0:6,0:6]
+ cij = m[0:6, 0:6]
return cij
class Transform(object):
- def __init__(self,matrix):
+
+ def __init__(self, matrix):
self.matrix = matrix
try:
self.imatrix = numpy.linalg.inv(matrix)
except:
if (config.VERBOSITY >= config.INFO_LOW):
- print("XU.math.Transform.__init__: matrix cannot be inverted - seems to be singular")
+ print("XU.math.Transform.__init__: matrix cannot be inverted"
+ " - seems to be singular")
self.imatrix = None
- def inverse(self,*args):
- """
+ def inverse(self, *args):
+ """
performs inverse transformation a vector, matrix or tensor of rank 4
Parameters
@@ -114,15 +119,17 @@ class Transform(object):
transformation matrix
"""
- if self.imatrix==None:
- raise Exception("XU.math.Transform: matrix cannot be inverted - seems to be singular")
-
+ if self.imatrix is None:
+ raise Exception("XU.math.Transform: matrix cannot be inverted"
+ " - seems to be singular")
+
it = Transform(self.imatrix)
return it(*args)
- def __call__(self,*args):
+ def __call__(self, *args):
"""
- transforms a vector, matrix or tensor of rank 4 (e.g. elasticity tensor)
+ transforms a vector, matrix or tensor of rank 4
+ (e.g. elasticity tensor)
Parameters
----------
@@ -135,53 +142,56 @@ class Transform(object):
olist = []
for a in args:
- if isinstance(a,(list,tuple)):
- p = numpy.array(a,dtype=numpy.double)
- elif isinstance(a,numpy.ndarray):
+ if isinstance(a, (list, tuple)):
+ p = numpy.array(a, dtype=numpy.double)
+ elif isinstance(a, numpy.ndarray):
p = a
else:
- raise TypeError("Argument must be a list, tuple or numpy array!")
+ raise TypeError("Argument must be a list, tuple "
+ "or numpy array!")
- #matrix product in pure array notation
- if len(p.shape)==1:
- #argument is a vector
+ # matrix product in pure array notation
+ if len(p.shape) == 1:
+ # argument is a vector
if (config.VERBOSITY >= config.DEBUG):
print("XU.math.Transform: transform a vector ...")
- #b = (self.matrix*p[numpy.newaxis,:]).sum(axis=1)
- b = numpy.dot(m,p)
+ # b = (self.matrix*p[numpy.newaxis,:]).sum(axis=1)
+ b = numpy.dot(m, p)
olist.append(b)
- elif len(p.shape)==2 and p.shape[0]==3 and p.shape[1]==3:
- #argument is a matrix
+ elif len(p.shape) == 2 and p.shape[0] == 3 and p.shape[1] == 3:
+ # argument is a matrix
if (config.VERBOSITY >= config.DEBUG):
print("XU.math.Transform: transform a matrix ...")
- b = numpy.zeros(p.shape,dtype=numpy.double)
+ b = numpy.zeros(p.shape, dtype=numpy.double)
# b_ij = m_ik * m_jl * p_kl
for i in range(3):
for j in range(3):
- #loop over the sums
+ # loop over the sums
for k in range(3):
for l in range(3):
- b[i,j] += m[i,k] * m[j,l] * p[k,l]
+ b[i, j] += m[i, k] * m[j, l] * p[k, l]
olist.append(b)
- elif len(p.shape)==4 and p.shape[0]==3 and p.shape[1]==3 and\
- p.shape[2] == 3 and p.shape[3] == 3:
+ elif len(p.shape) == 4 and p.shape[0] == 3 and p.shape[1] == 3 and\
+ p.shape[2] == 3 and p.shape[3] == 3:
if (config.VERBOSITY >= config.DEBUG):
print("XU.math.Transform: transform a tensor of rank 4")
# transformation of a
- cp = numpy.zeros(p.shape,dtype=numpy.double)
+ cp = numpy.zeros(p.shape, dtype=numpy.double)
# cp_ikkl = m_ig * m_jh * m_kr * m_ls * p_ghrs
- for i in range(0,3):
- for j in range(0,3):
- for k in range(0,3):
- for l in range(0,3):
- #run over the double sums
- for g in range(0,3):
- for h in range(0,3):
- for r in range(0,3):
- for s in range(0,3):
- cp[i,j,k,l] += m[i,g]*m[j,h]*m[k,r]*m[l,s]*p[g,h,r,s]
+ for i in range(0, 3):
+ for j in range(0, 3):
+ for k in range(0, 3):
+ for l in range(0, 3):
+ # run over the double sums
+ for g in range(0, 3):
+ for h in range(0, 3):
+ for r in range(0, 3):
+ for s in range(0, 3):
+ cp[i, j, k, l] += m[i, g] * \
+ m[j, h] * m[k, r] * \
+ m[l, s] * p[g, h, r, s]
olist.append(cp)
@@ -193,19 +203,25 @@ class Transform(object):
def __str__(self):
ostr = ""
ostr += "Transformation matrix:\n"
- ostr += "%f %f %f\n" %(self.matrix[0,0],self.matrix[0,1],self.matrix[0,2])
- ostr += "%f %f %f\n" %(self.matrix[1,0],self.matrix[1,1],self.matrix[1,2])
- ostr += "%f %f %f\n" %(self.matrix[2,0],self.matrix[2,1],self.matrix[2,2])
+ ostr += "%f %f %f\n" % (self.matrix[0, 0], self.matrix[0, 1],
+ self.matrix[0, 2])
+ ostr += "%f %f %f\n" % (self.matrix[1, 0], self.matrix[1, 1],
+ self.matrix[1, 2])
+ ostr += "%f %f %f\n" % (self.matrix[2, 0], self.matrix[2, 1],
+ self.matrix[2, 2])
return ostr
+
class CoordinateTransform(Transform):
+
"""
Create a Transformation object which transforms a point into a new
coordinate frame. The new frame is determined by the three vectors
v1/norm(v1), v2/norm(v2) and v3/norm(v3), which need to be orthogonal!
"""
- def __init__(self,v1,v2,v3):
+
+ def __init__(self, v1, v2, v3):
"""
initialization routine for Coordinate transformation
@@ -220,85 +236,141 @@ class CoordinateTransform(Transform):
An instance of a Transform class
"""
- if isinstance(v1,(list,tuple)):
- e1 = numpy.array(v1,dtype=numpy.double)
- elif isinstance(v1,numpy.ndarray):
+ if isinstance(v1, (list, tuple)):
+ e1 = numpy.array(v1, dtype=numpy.double)
+ elif isinstance(v1, numpy.ndarray):
e1 = v1
else:
raise TypeError("vector must be a list, tuple or numpy array")
- if isinstance(v2,(list,tuple)):
- e2 = numpy.array(v2,dtype=numpy.double)
- elif isinstance(v2,numpy.ndarray):
+ if isinstance(v2, (list, tuple)):
+ e2 = numpy.array(v2, dtype=numpy.double)
+ elif isinstance(v2, numpy.ndarray):
e2 = v2
else:
raise TypeError("vector must be a list, tuple or numpy array")
- if isinstance(v3,(list,tuple)):
- e3 = numpy.array(v3,dtype=numpy.double)
- elif isinstance(v3,numpy.ndarray):
+ if isinstance(v3, (list, tuple)):
+ e3 = numpy.array(v3, dtype=numpy.double)
+ elif isinstance(v3, numpy.ndarray):
e3 = v3
else:
raise TypeError("vector must be a list, tuple or numpy array")
- #normalize base vectors
- e1 = e1/numpy.linalg.norm(e1)
- e2 = e2/numpy.linalg.norm(e2)
- e3 = e3/numpy.linalg.norm(e3)
+ # normalize base vectors
+ e1 = e1 / numpy.linalg.norm(e1)
+ e2 = e2 / numpy.linalg.norm(e2)
+ e3 = e3 / numpy.linalg.norm(e3)
# check that the vectors are orthogonal
- t1 = numpy.abs(numpy.dot(e1,e2))
- t2 = numpy.abs(numpy.dot(e1,e3))
- t3 = numpy.abs(numpy.dot(e2,e3))
+ t1 = numpy.abs(numpy.dot(e1, e2))
+ t2 = numpy.abs(numpy.dot(e1, e3))
+ t3 = numpy.abs(numpy.dot(e2, e3))
if t1 > config.EPSILON or t2 > config.EPSILON or t3 > config.EPSILON:
raise ValueError("given basis vectors need to be orthogonal!")
if config.VERBOSITY >= config.INFO_ALL:
- print("XU.math.CoordinateTransform: new basis set: \n x: (%5.2f %5.2f %5.2f) \n y: (%5.2f %5.2f %5.2f) \n z: (%5.2f %5.2f %5.2f)" %(e1[0],e1[1],e1[2],e2[0],e2[1],e2[2],e3[0],e3[1],e3[2]))
+ print("XU.math.CoordinateTransform: new basis set: \n"
+ " x: (%5.2f %5.2f %5.2f) \n"
+ " y: (%5.2f %5.2f %5.2f) \n"
+ " z: (%5.2f %5.2f %5.2f)"
+ % (e1[0], e1[1], e1[2], e2[0], e2[1],
+ e2[2], e3[0], e3[1], e3[2]))
+
+ # assemble the transformation matrix
+ m = numpy.array([e1, e2, e3])
- #assemble the transformation matrix
- m = numpy.array([e1,e2,e3])
+ Transform.__init__(self, m)
- Transform.__init__(self,m)
class AxisToZ(CoordinateTransform):
+
"""
Creates a coordinate transformation to move a certain axis to the z-axis.
- The rotation is done along the great circle.
- The x-axis of the new coordinate frame is created to be normal to the new and original
- z-axis. The new y-axis is create in order to obtain a right handed coordinate system.
+ The rotation is done along the great circle. The x-axis of the new
+ coordinate frame is created to be normal to the new and original z-axis.
+ The new y-axis is create in order to obtain a right handed coordinate
+ system.
"""
- def __init__(self,newzaxis):
+
+ def __init__(self, newzaxis):
"""
- initialize the CoordinateTransformation to move a certain axis to the z-axis
+ initialize the CoordinateTransformation to move a certain axis to the
+ z-axis
Parameters
----------
newzaxis: list or numpy array with new z-axis
"""
- if isinstance(newzaxis,(list,tuple)):
- newz = numpy.array(newzaxis,dtype=numpy.double)
- elif isinstance(newzaxis,numpy.ndarray):
+ if isinstance(newzaxis, (list, tuple)):
+ newz = numpy.array(newzaxis, dtype=numpy.double)
+ elif isinstance(newzaxis, numpy.ndarray):
newz = newzaxis
else:
raise TypeError("vector must be a list, tuple or numpy array")
- if vector.VecAngle([0,0,1],newz) < config.EPSILON:
- newx = [1,0,0]
- newy = [0,1,0]
- newz = [0,0,1]
- elif vector.VecAngle([0,0,1],-newz) < config.EPSILON:
- newx = [-1,0,0]
- newy = [0,1,0]
- newz = [0,0,-1]
+ if vector.VecAngle([0, 0, 1], newz) < config.EPSILON:
+ newx = [1, 0, 0]
+ newy = [0, 1, 0]
+ newz = [0, 0, 1]
+ elif vector.VecAngle([0, 0, 1], -newz) < config.EPSILON:
+ newx = [-1, 0, 0]
+ newy = [0, 1, 0]
+ newz = [0, 0, -1]
else:
- newx = numpy.cross(newz,[0,0,1])
- newy = numpy.cross(newz,newx)
+ newx = numpy.cross(newz, [0, 0, 1])
+ newy = numpy.cross(newz, newx)
+
+ CoordinateTransform.__init__(self, newx, newy, newz)
- CoordinateTransform.__init__(self,newx,newy,newz)
-def XRotation(alpha,deg=True):
+class AxisToZ_keepXY(CoordinateTransform):
+
+ """
+ Creates a coordinate transformation to move a certain axis to the z-axis.
+ The rotation is done along the great circle. The x-axis/y-axis of the new
+ coordinate frame is created to be similar to the old x and y directions.
+ This variant of AxisToZ assumes that the new Z-axis has its main component
+ along the Z-direction
+ """
+
+ def __init__(self, newzaxis):
+ """
+ initialize the CoordinateTransformation to move a certain axis to the
+ z-axis
+
+ Parameters
+ ----------
+ newzaxis: list or numpy array with new z-axis
+ """
+ if isinstance(newzaxis, (list, tuple)):
+ newz = numpy.array(newzaxis, dtype=numpy.double)
+ elif isinstance(newzaxis, numpy.ndarray):
+ newz = newzaxis
+ else:
+ raise TypeError("vector must be a list, tuple or numpy array")
+
+ if vector.VecAngle([0, 0, 1], newz) < config.EPSILON:
+ newx = [1, 0, 0]
+ newy = [0, 1, 0]
+ newz = [0, 0, 1]
+ elif vector.VecAngle([0, 0, 1], -newz) < config.EPSILON:
+ newx = [-1, 0, 0]
+ newy = [0, 1, 0]
+ newz = [0, 0, -1]
+ else:
+ newx = numpy.cross(newz, [0, 0, 1])
+ newy = numpy.cross(newz, newx)
+ # rotate newx and newy to be similar to old directions
+ ang = numpy.degrees(numpy.arctan2(newz[0], newz[1]))
+ newx = rotarb(newx, newz, ang)
+ newy = rotarb(newy, newz, ang)
+
+ CoordinateTransform.__init__(self, newx, newy, newz)
+
+
+def XRotation(alpha, deg=True):
"""
Returns a transform that represents a rotation about the x-axis
by an angle alpha. If deg=True the angle is assumed to be in
@@ -306,16 +378,18 @@ def XRotation(alpha,deg=True):
"""
if deg:
- sina = numpy.sin(numpy.pi*alpha/180.)
- cosa = numpy.cos(numpy.pi*alpha/180.)
+ sina = numpy.sin(numpy.pi * alpha / 180.)
+ cosa = numpy.cos(numpy.pi * alpha / 180.)
else:
sina = numpy.sin(alpha)
cosa = numpy.cos(alpha)
- m = numpy.array([[1,0,0],[0,cosa,-sina],[0,sina,cosa]],dtype=numpy.double)
+ m = numpy.array(
+ [[1, 0, 0], [0, cosa, -sina], [0, sina, cosa]], dtype=numpy.double)
return Transform(m)
-def YRotation(alpha,deg=True):
+
+def YRotation(alpha, deg=True):
"""
Returns a transform that represents a rotation about the y-axis
by an angle alpha. If deg=True the angle is assumed to be in
@@ -323,16 +397,18 @@ def YRotation(alpha,deg=True):
"""
if deg:
- sina = numpy.sin(numpy.pi*alpha/180.)
- cosa = numpy.cos(numpy.pi*alpha/180.)
+ sina = numpy.sin(numpy.pi * alpha / 180.)
+ cosa = numpy.cos(numpy.pi * alpha / 180.)
else:
sina = numpy.sin(alpha)
cosa = numpy.cos(alpha)
- m = numpy.array([[cosa,0,sina],[0,1,0],[-sina,0,cosa]],dtype=numpy.double)
+ m = numpy.array(
+ [[cosa, 0, sina], [0, 1, 0], [-sina, 0, cosa]], dtype=numpy.double)
return Transform(m)
-def ZRotation(alpha,deg=True):
+
+def ZRotation(alpha, deg=True):
"""
Returns a transform that represents a rotation about the z-axis
by an angle alpha. If deg=True the angle is assumed to be in
@@ -340,36 +416,41 @@ def ZRotation(alpha,deg=True):
"""
if deg:
- sina = numpy.sin(numpy.pi*alpha/180.)
- cosa = numpy.cos(numpy.pi*alpha/180.)
+ sina = numpy.sin(numpy.pi * alpha / 180.)
+ cosa = numpy.cos(numpy.pi * alpha / 180.)
else:
sina = numpy.sin(alpha)
cosa = numpy.cos(alpha)
- m = numpy.array([[cosa,-sina,0],[sina,cosa,0],[0,0,1]],dtype=numpy.double)
+ m = numpy.array(
+ [[cosa, -sina, 0], [sina, cosa, 0], [0, 0, 1]], dtype=numpy.double)
return Transform(m)
# helper scripts for rotations around arbitrary axis
-def tensorprod(vec1,vec2):
+def tensorprod(vec1, vec2):
"""
function implements an elementwise multiplication of two vectors
"""
- return vec1[:,numpy.newaxis]*numpy.ones((3,3))*vec2[numpy.newaxis,:]
+ return vec1[:, numpy.newaxis] * numpy.ones((3, 3)) * vec2[numpy.newaxis, :]
+
-def mycross(vec,mat):
+def mycross(vec, mat):
"""
- function implements the cross-product of a vector with each column of a matrix
+ function implements the cross-product of a vector with each column of a
+ matrix
"""
- out = numpy.zeros((3,3))
+ out = numpy.zeros((3, 3))
for i in range(3):
- out[:,i] = numpy.cross(vec,mat[:,i])
+ out[:, i] = numpy.cross(vec, mat[:, i])
return out
-def rotarb(vec,axis,ang,deg=True):
+
+def rotarb(vec, axis, ang, deg=True):
"""
function implements the rotation around an arbitrary axis by an angle ang
- positive rotation is anti-clockwise when looking from positive end of axis vector
+ positive rotation is anti-clockwise when looking from positive end of axis
+ vector
Parameter
---------
@@ -387,15 +468,15 @@ def rotarb(vec,axis,ang,deg=True):
>>> rotarb([1,0,0],[0,0,1],90)
array([ 6.12323400e-17, 1.00000000e+00, 0.00000000e+00])
"""
- if isinstance(axis,list):
- axis=numpy.array(axis,dtype=numpy.double)
- #normalize axis
- e = axis/numpy.linalg.norm(axis)
+ if isinstance(axis, list):
+ axis = numpy.array(axis, dtype=numpy.double)
+ # normalize axis
+ e = axis / numpy.linalg.norm(axis)
if deg:
rad = numpy.radians(ang)
else:
rad = ang
- get = tensorprod(e,e)
- rot = get+numpy.cos(rad)*(numpy.identity(3)-get) + numpy.sin(rad)*mycross(e,numpy.identity(3))
- return numpy.dot(rot,vec)
-
+ get = tensorprod(e, e)
+ rot = get + numpy.cos(rad) * (numpy.identity(3) - get) + \
+ numpy.sin(rad) * mycross(e, numpy.identity(3))
+ return numpy.dot(rot, vec)
diff --git a/xrayutilities/math/vector.py b/xrayutilities/math/vector.py
index d0fd4a6..87e1f13 100644
--- a/xrayutilities/math/vector.py
+++ b/xrayutilities/math/vector.py
@@ -29,6 +29,7 @@ from .. import config
circleSyntax = re.compile("[xyz][+-]")
+
def VecNorm(v):
"""
Calculate the norm of a vector.
@@ -39,18 +40,20 @@ def VecNorm(v):
return value:
float holding the vector norm
"""
- if isinstance(v,(list,tuple)):
- vtmp = numpy.array(v,dtype=numpy.double)
- elif isinstance(v,numpy.ndarray):
+ if isinstance(v, (list, tuple)):
+ vtmp = numpy.array(v, dtype=numpy.double)
+ elif isinstance(v, numpy.ndarray):
vtmp = v.astype(numpy.double)
else:
raise TypeError("Vector must be a list, tuple or numpy array")
if vtmp.size != 3:
- raise ValueError("Vector must be of size 3, but has size %d!"%vtmp.size)
+ raise ValueError("Vector must be of size 3, but has size %d!"
+ % vtmp.size)
return numpy.linalg.norm(vtmp)
+
def VecUnit(v):
"""
Calculate the unit vector of v.
@@ -61,16 +64,17 @@ def VecUnit(v):
return value:
numpy array with the unit vector
"""
- if isinstance(v,(list,tuple)):
- vtmp = numpy.array(v,dtype=numpy.double)
- elif isinstance(v,numpy.ndarray):
+ if isinstance(v, (list, tuple)):
+ vtmp = numpy.array(v, dtype=numpy.double)
+ elif isinstance(v, numpy.ndarray):
vtmp = v.astype(numpy.double)
else:
raise TypeError("Vector must be a list, tuple or numpy array")
- return vtmp/VecNorm(vtmp)
+ return vtmp / VecNorm(vtmp)
+
-def VecDot(v1,v2):
+def VecDot(v1, v2):
"""
Calculate the vector dot product.
@@ -81,27 +85,28 @@ def VecDot(v1,v2):
return value:
float value
"""
- if isinstance(v1,(list,tuple)):
- v1tmp = numpy.array(v1,dtype=numpy.double)
- elif isinstance(v1,numpy.ndarray):
+ if isinstance(v1, (list, tuple)):
+ v1tmp = numpy.array(v1, dtype=numpy.double)
+ elif isinstance(v1, numpy.ndarray):
v1tmp = v1.astype(numpy.double)
else:
raise TypeError("Vector must be a list, tuple or numpy array")
- if isinstance(v2,(list,tuple)):
- v2tmp = numpy.array(v2,dtype=numpy.double)
- elif isinstance(v2,numpy.ndarray):
+ if isinstance(v2, (list, tuple)):
+ v2tmp = numpy.array(v2, dtype=numpy.double)
+ elif isinstance(v2, numpy.ndarray):
v2tmp = v2.astype(numpy.double)
else:
raise TypeError("Vector must be a list, tuple or numpy array")
if v1tmp.size != 3 or v2tmp.size != 3:
- raise ValueError("Vectors must be of size 3! (len(v1)=%d len(v2)=%d)" %(v1tmp.size,v2tmp.size))
+ raise ValueError("Vectors must be of size 3! (len(v1)=%d len(v2)=%d)"
+ % (v1tmp.size, v2tmp.size))
- return numpy.dot(v1tmp,v2tmp)
+ return numpy.dot(v1tmp, v2tmp)
-def VecAngle(v1,v2,deg=False):
+def VecAngle(v1, v2, deg=False):
"""
calculate the angle between two vectors. The following
formula is used
@@ -123,14 +128,15 @@ def VecAngle(v1,v2,deg=False):
u1 = VecNorm(v1)
u2 = VecNorm(v2)
if(config.VERBOSITY >= config.DEBUG):
- print("XU.math.VecAngle: norm of the vectors: %8.5g %8.5g" %(u1,u2))
+ print("XU.math.VecAngle: norm of the vectors: %8.5g %8.5g" % (u1, u2))
- alpha = numpy.arccos(numpy.minimum(1.,VecDot(v1,v2)/u1/u2))
+ alpha = numpy.arccos(numpy.minimum(1., VecDot(v1, v2) / u1 / u2))
if deg:
alpha = numpy.degrees(alpha)
return alpha
+
def getVector(string):
"""
returns unit vector along a rotation axis given in the syntax
@@ -148,26 +154,29 @@ def getVector(string):
if len(string) != 2:
raise InputError("wrong length of string for conversion given")
if not circleSyntax.search(string):
- raise InputError("getVector: incorrect string syntax (%s)" %string)
+ raise InputError("getVector: incorrect string syntax (%s)" % string)
if string[0] == 'x':
- v = [1.,0,0]
+ v = [1., 0, 0]
elif string[0] == 'y':
- v = [0,1.,0]
+ v = [0, 1., 0]
elif string[0] == 'z':
- v = [0,0,1.]
+ v = [0, 0, 1.]
else:
- raise InputError("wrong first character of string given (needs to be one of x,y,z)")
+ raise InputError("wrong first character of string given "
+ "(needs to be one of x,y,z)")
if string[1] == '+':
- v = numpy.array(v)*(+1)
+ v = numpy.array(v) * (+1)
elif string[1] == '-':
- v = numpy.array(v)*(-1)
+ v = numpy.array(v) * (-1)
else:
- raise InputError("wrong second character of string given (needs to be + or -)")
+ raise InputError("wrong second character of string given "
+ "(needs to be + or -)")
return v
+
def getSyntax(vec):
"""
returns vector direction in the syntax
@@ -187,22 +196,23 @@ def getSyntax(vec):
if len(vec) != 3:
raise InputError("no valid 3D vector given")
- x = [1,0,0]
- y = [0,1,0]
- z = [0,0,1]
+ x = [1, 0, 0]
+ y = [0, 1, 0]
+ z = [0, 0, 1]
vec = numpy.array(vec)
- if numpy.linalg.norm(numpy.cross(numpy.cross(x,y),vec)) <= config.EPSILON:
+ norm = numpy.linalg.norm
+ if norm(numpy.cross(numpy.cross(x, y), vec)) <= config.EPSILON:
if vec[2] >= 0:
string = 'z+'
else:
string = 'z-'
- elif numpy.linalg.norm(numpy.cross(numpy.cross(x,z),vec)) <= config.EPSILON:
+ elif norm(numpy.cross(numpy.cross(x, z), vec)) <= config.EPSILON:
if vec[1] >= 0:
string = 'y+'
else:
string = 'y-'
- elif numpy.linalg.norm(numpy.cross(numpy.cross(y,z),vec)) <= config.EPSILON:
+ elif norm(numpy.cross(numpy.cross(y, z), vec)) <= config.EPSILON:
if vec[0] >= 0:
string = 'x+'
else:
diff --git a/xrayutilities/normalize.py b/xrayutilities/normalize.py
index 2d69220..2c2addb 100644
--- a/xrayutilities/normalize.py
+++ b/xrayutilities/normalize.py
@@ -37,7 +37,14 @@ from . import math
from .exception import InputError
from . import config
-def blockAverage1D(data,Nav):
+# python 2to3 compatibility
+try:
+ basestring
+except NameError:
+ basestring = str
+
+
+def blockAverage1D(data, Nav):
"""
perform block average for 1D array/list of Scalar values
all data are used. at the end of the array a smaller cell
@@ -54,17 +61,17 @@ def blockAverage1D(data,Nav):
(length ceil(N/Nav))
"""
- if not isinstance(data,(numpy.ndarray,list)):
- raise TypeError("first argument data must be of type list or numpy.ndarray")
+ if not isinstance(data, (numpy.ndarray, list)):
+ raise TypeError("first argument data must be of type list or "
+ "numpy.ndarray")
- data = numpy.array(data,dtype=numpy.double)
- data = numpy.require(data,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
-
- block_av = cxrayutilities.block_average1d(data,Nav)
+ data = numpy.array(data, dtype=numpy.double)
+ block_av = cxrayutilities.block_average1d(data, Nav)
return block_av
-def blockAverage2D(data2d,Nav1,Nav2,**kwargs):
+
+def blockAverage2D(data2d, Nav1, Nav2, **kwargs):
"""
perform a block average for 2D array of Scalar values
all data are used therefore the margin cells may differ in size
@@ -84,28 +91,34 @@ def blockAverage2D(data2d,Nav1,Nav2,**kwargs):
( ceil(N/Nav1), ceil(M/Nav2) )
"""
- if not isinstance(data2d,(numpy.ndarray)):
+ if not isinstance(data2d, (numpy.ndarray)):
raise TypeError("first argument data2d must be of type numpy.ndarray")
# kwargs
if 'roi' in kwargs:
- roi = kwargs['roi']
+ if kwargs['roi']:
+ roi = kwargs['roi']
+ else:
+ roi = [0, data2d.shape[0], 0, data2d.shape[1]]
else:
- roi = [0,data2d.shape[0],0,data2d.shape[1]]
+ roi = [0, data2d.shape[0], 0, data2d.shape[1]]
- data = numpy.array(data2d[roi[0]:roi[1],roi[2]:roi[3]],dtype=numpy.double)
- data = numpy.require(data,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+ data = numpy.array(data2d[roi[0]:roi[1], roi[2]:roi[3]],
+ dtype=numpy.double)
if config.VERBOSITY >= config.DEBUG:
- print("xu.normalize.blockAverage2D: roi: %s" %(str(roi)))
- print("xu.normalize.blockAverage2D: Nav1,2: %d,%d" %(Nav1,Nav2))
- print("xu.normalize.blockAverage2D: number of points: (%d,%d)" %(numpy.ceil(N/float(Nav1)),numpy.ceil(M/float(Nav2))))
+ print("xu.normalize.blockAverage2D: roi: %s" % (str(roi)))
+ print("xu.normalize.blockAverage2D: Nav1,2: %d,%d" % (Nav1, Nav2))
+ print("xu.normalize.blockAverage2D: number of points: (%d,%d)"
+ % (numpy.ceil(N / float(Nav1)), numpy.ceil(M / float(Nav2))))
- block_av = cxrayutilities.block_average2d(data,Nav1,Nav2,config.NTHREADS)
+ block_av = cxrayutilities.block_average2d(data, Nav1, Nav2,
+ config.NTHREADS)
return block_av
-def blockAveragePSD(psddata,Nav,**kwargs):
+
+def blockAveragePSD(psddata, Nav, **kwargs):
"""
perform a block average for serveral PSD spectra
all data are used therefore the last cell used for
@@ -126,26 +139,28 @@ def blockAveragePSD(psddata,Nav,**kwargs):
of shape ( Nspectra , ceil(Nchannels/Nav) )
"""
- if not isinstance(psddata,(numpy.ndarray)):
+ if not isinstance(psddata, (numpy.ndarray)):
raise TypeError("first argument psddata must be of type numpy.ndarray")
# kwargs
if 'roi' in kwargs:
roi = kwargs['roi']
else:
- roi = [0,psddata.shape[1]]
+ roi = [0, psddata.shape[1]]
- data = numpy.array(psddata[:,roi[0]:roi[1]],dtype=numpy.double)
- data = numpy.require(data,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+ data = numpy.array(psddata[:, roi[0]:roi[1]], dtype=numpy.double)
- block_av = cxrayutilities.block_average_PSD(data,Nav,config.NTHREADS)
+ block_av = cxrayutilities.block_average_PSD(data, Nav, config.NTHREADS)
return block_av
-######################################
-## Intensity correction class ##
-######################################
+# #####################################
+# # Intensity correction class ##
+# #####################################
+
+
class IntensityNormalizer(object):
+
"""
generic class for correction of intensity (point detector,or MCA,
single CCD frames) for count time and absorber factors
@@ -153,7 +168,8 @@ class IntensityNormalizer(object):
and works with data structures provided by xrayutilities.io classes or the
corresponding objects from hdf5 files read by pytables
"""
- def __init__(self,det,**keyargs):
+
+ def __init__(self, det, **keyargs):
"""
initialization of the corrector class
@@ -165,7 +181,8 @@ class IntensityNormalizer(object):
mon : monitor field name
time: count time field name or count time as float
av_mon: average monitor value (default: data[mon].mean())
- smoothmon: number of monitor values used to get a smooth monitor signal
+ smoothmon: number of monitor values used to get a smooth monitor
+ signal
absfun: absorber correction function to be used as in
absorber_corrected_intensity = data[det]*absfun(data)
flatfield: flatfield of the detector; shape must be the same as
@@ -175,14 +192,18 @@ class IntensityNormalizer(object):
Example
-------
- >>> detcorr = IntensityNormalizer(det="MCA",time="Seconds",absfun=lambda d: d["PSDCORR"]/d["PSD"].astype(numpy.float))
+ >>> detcorr = IntensityNormalizer(det="MCA", time="Seconds",
+ absfun=lambda d: d["PSDCORR"]/d["PSD"].astype(numpy.float))
"""
for k in keyargs.keys():
- if k not in ['mon','time','smoothmon','av_mon','absfun','flatfield','darkfield']:
- raise Exception("unknown keyword argument given: allowed are 'mon', 'smoothmon', 'av_mon', 'absfun', 'flatfield' and 'darkfield'")
-
- #check input arguments
+ if k not in ['mon', 'time', 'smoothmon', 'av_mon', 'absfun',
+ 'flatfield', 'darkfield']:
+ raise Exception("unknown keyword argument given: allowed are "
+ "'mon', 'smoothmon', 'av_mon', 'absfun'"
+ "'flatfield' and 'darkfield'")
+
+ # check input arguments
self._setdet(det)
if 'mon' in keyargs:
@@ -214,7 +235,7 @@ class IntensityNormalizer(object):
self._setdarkfield(keyargs['darkfield'])
else:
self._darkfield = None
-
+
if 'smoothmon' in keyargs:
self.smoothmon = keyargs['smoothmon']
else:
@@ -223,16 +244,18 @@ class IntensityNormalizer(object):
def _getdet(self):
"""
det property handler
+
returns the detector field name
"""
return self._det
- def _setdet(self,det):
+ def _setdet(self, det):
"""
det property handler
+
sets the detector field name
"""
- if isinstance(det,basestring):
+ if isinstance(det, basestring):
self._det = det
else:
self._det = None
@@ -241,21 +264,23 @@ class IntensityNormalizer(object):
def _gettime(self):
"""
time property handler
+
returns the count time or the field name of the count time
or None if time is not set
"""
return self._time
- def _settime(self,time):
+ def _settime(self, time):
"""
time property handler
+
sets the count time field or value
"""
- if isinstance(time,basestring):
+ if isinstance(time, basestring):
self._time = time
- elif isinstance(time,(float,int)):
+ elif isinstance(time, (float, int)):
self._time = float(time)
- elif isinstance(time,type(None)):
+ elif isinstance(time, type(None)):
self._time = None
else:
raise TypeError("argument time must be of type str, float or None")
@@ -263,18 +288,20 @@ class IntensityNormalizer(object):
def _getmon(self):
"""
mon property handler
+
returns the monitor field name or None if not set
"""
return self._mon
- def _setmon(self,mon):
+ def _setmon(self, mon):
"""
mon property handler
+
sets the monitor field name
"""
- if isinstance(mon,basestring):
+ if isinstance(mon, basestring):
self._mon = mon
- elif isinstance(mon,type(None)):
+ elif isinstance(mon, type(None)):
self._mon = None
else:
raise TypeError("argument mon must be of type str")
@@ -282,19 +309,21 @@ class IntensityNormalizer(object):
def _getavmon(self):
"""
av_mon property handler
+
returns the value of the average monitor or None
if average is calculated from the monitor field
"""
return self._avmon
- def _setavmon(self,avmon):
+ def _setavmon(self, avmon):
"""
avmon property handler
+
sets the average monitor field name
"""
- if isinstance(avmon,(float,int)):
+ if isinstance(avmon, (float, int)):
self._avmon = float(avmon)
- elif isinstance(avmon,type(None)):
+ elif isinstance(avmon, type(None)):
self._avmon = None
else:
raise TypeError("argument avmon must be of type float or None")
@@ -302,20 +331,23 @@ class IntensityNormalizer(object):
def _getabsfun(self):
"""
absfun property handler
+
returns the costum correction function or None
"""
return self._absfun
- def _setabsfun(self,absfun):
+ def _setabsfun(self, absfun):
"""
absfun property handler
+
sets the costum correction function
"""
if hasattr(absfun, '__call__'):
self._absfun = absfun
if self._absfun.__code__.co_argcount != 1:
- raise TypeError("argument absfun must be a function with one argument (data object)")
- elif isinstance(absfun,type(None)):
+ raise TypeError("argument absfun must be a function with one "
+ "argument (data object)")
+ elif isinstance(absfun, type(None)):
self._absfun = None
else:
raise TypeError("argument absfun must be of type function or None")
@@ -323,55 +355,62 @@ class IntensityNormalizer(object):
def _getflatfield(self):
"""
flatfield property handler
+
returns the current set flatfield of the detector
or None if not set
"""
return self._flatfield
- def _setflatfield(self,flatf):
+ def _setflatfield(self, flatf):
"""
flatfield property handler
+
sets the flatfield of the detector
"""
- if isinstance(flatf,(list,tuple,numpy.ndarray)):
- self._flatfield = numpy.array(flatf,dtype=numpy.float)
- self._flatfieldav = numpy.mean(self._flatfield[self._flatfield.nonzero()])
- self._flatfield[self.flatfield<1.e-5] = 1.0
- elif isinstance(flatf,type(None)):
+ if isinstance(flatf, (list, tuple, numpy.ndarray)):
+ self._flatfield = numpy.array(flatf, dtype=numpy.float)
+ self._flatfieldav = numpy.mean(self._flatfield[
+ self._flatfield.nonzero()])
+ self._flatfield[self.flatfield < 1.e-5] = 1.0
+ elif isinstance(flatf, type(None)):
self._flatfield = None
else:
- raise TypeError("argument flatfield must be of type list,tuple,numpy.ndarray or None")
+ raise TypeError("argument flatfield must be of type list, tuple, "
+ "numpy.ndarray or None")
def _getdarkfield(self):
"""
flatfield property handler
+
returns the current set darkfield of the detector
or None if not set
"""
return self._darkfield
- def _setdarkfield(self,darkf):
+ def _setdarkfield(self, darkf):
"""
flatfield property handler
+
sets the darkfield of the detector
"""
- if isinstance(darkf,(list,tuple,numpy.ndarray)):
- self._darkfield = numpy.array(darkf,dtype=numpy.float)
+ if isinstance(darkf, (list, tuple, numpy.ndarray)):
+ self._darkfield = numpy.array(darkf, dtype=numpy.float)
self._darkfieldav = numpy.mean(self._darkfield)
- elif isinstance(darkf,type(None)):
+ elif isinstance(darkf, type(None)):
self._darkfield = None
else:
- raise TypeError("argument flatfield must be of type list,tuple,numpy.ndarray or None")
+ raise TypeError("argument flatfield must be of type list, tuple, "
+ "numpy.ndarray or None")
- det = property(_getdet,_setdet)
- time = property(_gettime,_settime)
- mon = property(_getmon,_setmon)
- avmon = property(_getavmon,_setavmon)
- absfun = property(_getabsfun,_setabsfun)
- flatfield = property(_getflatfield,_setflatfield)
- darkfield = property(_getdarkfield,_setdarkfield)
+ det = property(_getdet, _setdet)
+ time = property(_gettime, _settime)
+ mon = property(_getmon, _setmon)
+ avmon = property(_getavmon, _setavmon)
+ absfun = property(_getabsfun, _setabsfun)
+ flatfield = property(_getflatfield, _setflatfield)
+ darkfield = property(_getdarkfield, _setdarkfield)
- def __call__(self,data):
+ def __call__(self, data):
"""
apply the correction method which was initialized to the measured data
@@ -381,23 +420,24 @@ class IntensityNormalizer(object):
Returns
-------
- corrint: corrected intensity as numpy.ndarray of the same shape as data[det]
+ corrint: corrected intensity as numpy.ndarray of the same shape as
+ data[det]
"""
- corrint = numpy.zeros(data[self._det].shape,dtype=numpy.float)
+ corrint = numpy.zeros(data[self._det].shape, dtype=numpy.float)
# set needed variables
# monitor intensity
if self._mon:
- if self.smoothmon==1:
+ if self.smoothmon == 1:
mon = data[self._mon]
else:
- mon = math.smooth(data[self._mon],self.smoothmon)
+ mon = math.smooth(data[self._mon], self.smoothmon)
else:
mon = 1.
# count time
- if isinstance(self._time,basestring):
+ if isinstance(self._time, basestring):
time = data[self._time]
- elif isinstance(self._time,float):
+ elif isinstance(self._time, float):
time = self._time
else:
time = 1.
@@ -412,49 +452,60 @@ class IntensityNormalizer(object):
else:
abscorr = 1.
- c = abscorr*avmon/(mon*time)
- # correct the correction factor if it was evaluated to an incorrect value
- if isinstance(c,numpy.ndarray):
+ c = abscorr * avmon / (mon * time)
+ # correct the correction factor if it was evaluated to an incorrect
+ # value
+ if isinstance(c, numpy.ndarray):
c[numpy.isnan(c)] = 1.0
c[numpy.isinf(c)] = 1.0
- c[c==0] = 1.0
+ c[c == 0] = 1.0
else:
- if numpy.isnan(c) or numpy.isinf(c) or c==0: c = 1.0
+ if numpy.isnan(c) or numpy.isinf(c) or c == 0:
+ c = 1.0
if len(data[self._det].shape) == 1:
- corrint = data[self._det]*c
- elif len(data[self._det].shape) == 2 and isinstance(c,numpy.ndarray):
+ corrint = data[self._det] * c
+ elif len(data[self._det].shape) == 2 and isinstance(c, numpy.ndarray):
# 1D detector c.shape[0] should be data[self._det].shape[0]
- if self._darkfield!=None:
+ if self._darkfield is not None:
if self._darkfield.shape[0] != data[self._det].shape[1]:
- raise InputError("data[det] second dimension must have the same length as darkfield")
-
- if isinstance(time,numpy.ndarray):
- corrint = data[self._det] - self._darkfield[numpy.newaxis,:]*time[:,numpy.newaxis] #darkfield correction
- elif isinstance(time,float):
- corrint = data[self._det] - self._darkfield[numpy.newaxis,:]*time #darkfield correction
+ raise InputError("data[det] second dimension must have "
+ "the same length as darkfield")
+
+ if isinstance(time, numpy.ndarray):
+ # darkfield correction
+ corrint = (data[self._det] -
+ self._darkfield[numpy.newaxis, :] *
+ time[:, numpy.newaxis])
+ elif isinstance(time, float):
+ # darkfield correction
+ corrint = (data[self._det] -
+ self._darkfield[numpy.newaxis, :] * time)
else:
- print("XU.normalize.IntensityNormalizer: check initialization and your input")
+ print("XU.normalize.IntensityNormalizer: check "
+ "initialization and your input")
return None
- corrint[corrint<0.] = 0.
+ corrint[corrint < 0.] = 0.
- else : corrint = data[self._det]
+ else:
+ corrint = data[self._det]
- corrint = corrint*c[:,numpy.newaxis]
+ corrint = corrint * c[:, numpy.newaxis]
- if self._flatfield!=None:
+ if self._flatfield is not None:
if self._flatfield.shape[0] != data[self._det].shape[1]:
- raise InputError("data[det] second dimension must have the same length as flatfield")
- corrint = corrint/self._flatfield[numpy.newaxis,:]*self._flatfieldav #flatfield correction
+ raise InputError("data[det] second dimension must have "
+ "the same length as flatfield")
+ # flatfield correction
+ corrint = (corrint / self._flatfield[numpy.newaxis, :] *
+ self._flatfieldav)
- elif len(data[self._det].shape) == 2 and isinstance(c,numpy.float):
+ elif len(data[self._det].shape) == 2 and isinstance(c, numpy.float):
# single 2D detector frame
- corrint = data[self._det]*c
+ corrint = data[self._det] * c
else:
- raise InputError("data[det] must be an array of dimension one or two")
+ raise InputError("data[det] must be an array of dimension one "
+ "or two")
return corrint
-
-
-
diff --git a/xrayutilities/q2ang_fit.py b/xrayutilities/q2ang_fit.py
new file mode 100644
index 0000000..4795246
--- /dev/null
+++ b/xrayutilities/q2ang_fit.py
@@ -0,0 +1,186 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+Module provides functions to convert a q-vector from reciprocal space to
+angular space. a simple implementation uses scipy optimize routines to perform
+a fit for a arbitrary goniometer.
+
+The user is, however, expected to use the bounds variable to put restrictions
+to the number of free angles to obtain reproducible results. In general only 3
+angles are needed to fit an arbitrary q-vector (2 sample + 1 detector angles or
+1 sample + 2 detector). More complicated restrictions can be implemented using
+the lmfit package. (done upon request!)
+
+The function is based on a fitting routine. For a specific goniometer also
+analytic expressions from literature can be used as they are implemented in the
+predefined experimental classes HXRD, NonCOP, and GID.
+"""
+
+import scipy.optimize
+import numpy
+import numbers
+
+from . import config
+
+
+def _makebounds(boundsin):
+ """
+ generate proper bounds for scipy.optimize.minimize function
+ from a list/tuple of more convenient bounds.
+
+ Parameters
+ ----------
+ boundsin: list/tuple/array of bounds, or fixed values. the number of
+ entries needs to be equal to the number of angle in the
+ goniometer given to the q2ang_general function
+ example input for four gonimeter angles:
+ ((0, 90), 0, (0, 180), (0, 90))
+
+ Returns
+ -------
+ bounds to be handed over to the scipy.minimize routine. The function will
+ expand
+ """
+ boundsout = []
+ for b in boundsin:
+ if isinstance(b, (tuple, list, numpy.ndarray)):
+ if len(b) == 2:
+ boundsout.append((b[0], b[1]))
+ elif len(b) == 1:
+ boundsout.append((b[0], b[0]))
+ else:
+ raise InputError()
+ elif isinstance(b, numbers.Number):
+ boundsout.append((b, b)) # variable fixed
+ elif b is None:
+ boundsout.append((None, None)) # no bound
+ else:
+ raise InputError()
+
+ return tuple(boundsout)
+
+
+def _errornorm_q2ang(angles, qvec, hxrd, U=numpy.identity(3)):
+ """
+ function to determine the offset in the qposition calculated from
+ a set of experimental angles and the given vector
+
+ Parameters
+ ----------
+ angles iterable object with angles of the goniometer
+ qvec vector with three q-coordinates
+ hxrd experiment class to be used for the q calculation
+ U orientation matrix
+
+ Returns
+ -------
+ q-space error between the current fit-guess and the user-specified
+ position
+ """
+
+ qcalc = hxrd.Ang2Q.point(*angles, UB=U)
+ dq = numpy.linalg.norm(qcalc - qvec)
+ return dq
+
+
+def Q2AngFit(qvec, expclass, bounds=None, ormat=numpy.identity(3),
+ startvalues=None):
+ """
+ Functions to convert a q-vector from reciprocal space to angular space.
+ This implementation uses scipy optimize routines to perform a fit for a
+ goniometer with arbitrary number of goniometer angles.
+
+ The user *must* use the bounds variable to put
+ restrictions to the number of free angles to obtain reproducible results.
+ In general only 3 angles are needed to fit an arbitrary q-vector (2 sample
+ + 1 detector angles or 1 sample + 2 detector).
+
+ Parameters
+ ----------
+ qvec: q-vector for which the angular positions should be calculated
+ expclass: experimental class used to define the goniometer for which the
+ angles should be calculated.
+
+ keyword arguments(optional):
+ bounds: list of bounds of the goniometer angles. The number of bounds
+ must correspond to the number of goniometer angles in the
+ expclass. Angles can also be fixed by supplying only one value
+ for a particular angle. e.g.:
+ ((low, up), fix, (low2, up2), (low3, up3))
+ ormat: orientation matrix of the sample to be used in the conversion
+ startvalues: start values for the fit, which can significantly speed up
+ the conversion. The number of values must correspond to the
+ number of angles in the goniometer of the expclass
+
+ Returns
+ -------
+ fittedangles, qerror, errcode:
+ list of fitted goniometer angles, the error in reciprocal space and the
+ errcode of the scipy minimize function. for a successful fit the error
+ code should be <=2
+ """
+
+ # check input parameters
+ if len(qvec) != 3:
+ raise ValueError("XU.Q2AngFit: length of given q-vector is not 3 "
+ "-> invalid")
+
+ qconv = expclass._A2QConversion
+ nangles = len(qconv.sampleAxis) + len(qconv.detectorAxis)
+
+ # generate starting position for optimization
+ if startvalues is None:
+ start = numpy.zeros(nangles)
+ else:
+ start = startvalues
+
+ # check bounds
+ if bounds is None:
+ bounds = numpy.zeros(2 * nangles) - 180.
+ bounds[::2] = 180.
+ bounds.shape = (nangles, 2)
+ elif len(bounds) != nangles:
+ raise ValueError("XU.Q2AngFit: number of specified bounds invalid")
+
+ # perform optimization
+ x, nfun, errcode = scipy.optimize.fmin_tnc(
+ _errornorm_q2ang, start, args=(qvec, expclass, ormat),
+ bounds=_makebounds(bounds), approx_grad=True, maxfun=1000, disp=False)
+
+ qerror = _errornorm_q2ang(x, qvec, expclass, ormat)
+ if qerror >= 1e-6:
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.Q2AngFit: info: need second run")
+ # make a second run
+ x, nfun, errcode = scipy.optimize.fmin_tnc(
+ _errornorm_q2ang, x, args=(qvec, expclass, ormat),
+ bounds=_makebounds(bounds), approx_grad=True,
+ maxfun=1000, disp=False)
+
+ qerror = _errornorm_q2ang(x, qvec, expclass, ormat)
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.Q2AngFit: q-error=%.4g with error-code %d (%s)"
+ % (qerror, errcode, scipy.optimize.tnc.RCSTRINGS[errcode]))
+
+ if (errcode >= 3 and
+ qerror > config.EPSILON and
+ config.VERBOSITY >= config.INFO_LOW):
+ print("xu.Q2AngFit: qerror=%.4g with error-code %d (%s)"
+ % (qerror, errcode, scipy.optimize.tnc.RCSTRINGS[errcode]))
+
+ return x, qerror, errcode
diff --git a/xrayutilities/src/block_average.c b/xrayutilities/src/block_average.c
index 3c82a9e..90d558c 100644
--- a/xrayutilities/src/block_average.c
+++ b/xrayutilities/src/block_average.c
@@ -14,32 +14,10 @@
* You should have received a copy of the GNU General Public License
* along with this program; if not, see <http://www.gnu.org/licenses/>.
*
- * Copyright (C) 2010-2011,2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+ * Copyright (C) 2010-2011, 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
*/
-#include <Python.h>
-
-#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
-#define PY_ARRAY_UNIQUE_SYMBOL XU_UNIQUE_SYMBOL
-#define NO_IMPORT_ARRAY
-#include <numpy/arrayobject.h>
-#include <math.h>
-#ifdef __OPENMP__
-#include <omp.h>
-#endif
-
-#define PYARRAY_CHECK(array,dims,type,msg) \
- if(PyArray_NDIM(array) != dims || \
- PyArray_TYPE(array) != type) \
- {\
- PyErr_SetString(PyExc_ValueError,\
- msg); \
- return NULL; \
- }
-
-#define OMPSETNUMTHREADS(nth) \
- if(nth==0) omp_set_num_threads(omp_get_max_threads());\
- else omp_set_num_threads(nth);
+#include "xrayutilities.h"
PyObject* block_average1d(PyObject *self, PyObject *args) {
/* block average for one-dimensional double array
@@ -56,35 +34,42 @@ PyObject* block_average1d(PyObject *self, PyObject *args) {
*
*/
- int i,j,Nav,N;
+ int i, j, Nav, N;
PyArrayObject *input=NULL, *outarr=NULL;
- double *cin,*cout;
+ double *cin, *cout;
double buf;
npy_intp nout;
- // Python argument conversion code
- if (!PyArg_ParseTuple(args, "O!i",&PyArray_Type, &input, &Nav)) return NULL;
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!i", &PyArray_Type, &input, &Nav)) {
+ return NULL;
+ }
- PYARRAY_CHECK(input,1,NPY_DOUBLE,"input must be a 1D double array!");
- N = PyArray_SIZE(input);
+ PYARRAY_CHECK(input, 1, NPY_DOUBLE, "input must be a 1D double array!");
+ N = (int) PyArray_SIZE(input);
cin = (double *) PyArray_DATA(input);
- // create output ndarray
- nout = ((int)ceil(N/(float)Nav));
+ /* create output ndarray */
+ nout = ((int) ceil(N / (float) Nav));
outarr = (PyArrayObject *) PyArray_SimpleNew(1, &nout, NPY_DOUBLE);
cout = (double *) PyArray_DATA(outarr);
- // c-code following is performing the block averaging
- for(i=0; i<N; i=i+Nav) {
+ /* c-code following is performing the block averaging */
+ for (i = 0; i < N; i = i + Nav) {
buf=0;
- //perform one block average (j-i serves as counter -> last bin is therefore correct)
- for(j=i; j<i+Nav && j<N; ++j) {
+ /* perform one block average (j-i serves as counter
+ -> last bin is therefore correct) */
+ for (j = i; j < i + Nav && j < N; ++j) {
buf += cin[j];
}
- cout[i/Nav] = buf/(float)(j-i); //save average to output array
+ /* save average to output array */
+ cout[i / Nav] = buf / (float) (j - i);
}
- // return output array
+ /* clean up */
+ Py_DECREF(input);
+
+ /* return output array */
return PyArray_Return(outarr);
}
@@ -96,7 +81,7 @@ PyObject* block_average2d(PyObject *self, PyObject *args) {
* ccd: input array/CCD frame
* size = (Nch2, Nch1)
* Nch1 is the fast varying index
- * Nav1,2: number of channels to average in each dimension
+ * Nav1, 2: number of channels to average in each dimension
* in total a block of Nav1 x Nav2 is averaged
* nthreads: number of threads to use in parallel section
*
@@ -107,47 +92,54 @@ PyObject* block_average2d(PyObject *self, PyObject *args) {
*
*/
- int i=0,j=0,k=0,l=0; //loop indices
- int Nch1,Nch2; //number of values in input array
- int Nav1,Nav2; //number of items to average
- unsigned int nthreads; //number of threads to use
- PyArrayObject *input=NULL, *outarr=NULL;
- double *cin,*cout;
+ int i = 0, j = 0, k = 0, l = 0; /* loop indices */
+ int Nch1, Nch2; /* number of values in input array */
+ int Nav1, Nav2; /* number of items to average */
+ unsigned int nthreads; /* number of threads to use */
+ PyArrayObject *input = NULL, *outarr = NULL;
+ double *cin, *cout;
double buf;
npy_intp nout[2];
- // Python argument conversion code
- if (!PyArg_ParseTuple(args, "O!iiI",&PyArray_Type, &input, &Nav2, &Nav1, &nthreads)) return NULL;
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!iiI", &PyArray_Type, &input, &Nav2,
+ &Nav1, &nthreads)) {
+ return NULL;
+ }
- PYARRAY_CHECK(input,2,NPY_DOUBLE,"input must be a 2D double array!");
- Nch2 = PyArray_DIMS(input)[0];
- Nch1 = PyArray_DIMS(input)[1];
+ PYARRAY_CHECK(input, 2, NPY_DOUBLE, "input must be a 2D double array!");
+ Nch2 = (int) PyArray_DIMS(input)[0];
+ Nch1 = (int) PyArray_DIMS(input)[1];
cin = (double *) PyArray_DATA(input);
- // create output ndarray
- nout[0] = ((int)ceil(Nch2/(float)Nav2));
- nout[1] = ((int)ceil(Nch1/(float)Nav1));
+ /* create output ndarray */
+ nout[0] = ((int) ceil(Nch2 / (float) Nav2));
+ nout[1] = ((int) ceil(Nch1 / (float) Nav1));
outarr = (PyArrayObject *) PyArray_SimpleNew(2, nout, NPY_DOUBLE);
cout = (double *) PyArray_DATA(outarr);
#ifdef __OPENMP__
- //set openmp thread numbers dynamically
+ /* set openmp thread numbers dynamically */
OMPSETNUMTHREADS(nthreads);
#endif
- #pragma omp parallel for default(shared) private(i,j,k,l,buf) schedule(static)
- for(i=0; i<Nch2; i=i+Nav2) {
- for(j=0; j<Nch1; j=j+Nav1) {
+ #pragma omp parallel for default(shared) \
+ private(i, j, k, l, buf) schedule(static)
+ for (i = 0; i < Nch2; i = i + Nav2) {
+ for (j = 0; j < Nch1; j = j + Nav1) {
buf = 0.;
- for(k=0; k<Nav2 && (i+k)<Nch2; ++k) {
- for(l=0; l<Nav1 && (j+l)<Nch1; ++l) {
- buf += cin[(i+k)*Nch1+(j+l)];
+ for (k = 0; k < Nav2 && (i + k) < Nch2; ++k) {
+ for (l = 0; l < Nav1 && (j + l) < Nch1; ++l) {
+ buf += cin[(i + k) * Nch1 + (j + l)];
}
}
- cout[(i/Nav2)*nout[1]+j/Nav1] = buf/(float)(k*l);
+ cout[(i / Nav2) * nout[1] + j / Nav1] = buf / (float)(k * l);
}
}
+ /* clean up */
+ Py_DECREF(input);
+
return PyArray_Return(outarr);
}
@@ -166,49 +158,56 @@ PyObject* block_average_PSD(PyObject *self, PyObject *args) {
* block_av: block averaged output array
* size = (Nspec , ceil(Nch/Nav)) (out)
*/
- int i,j,k; //loop indices
- int Nspec, Nch; //number of items in input
- int Nav; //number of items to average
- unsigned int nthreads; //number of threads to use
+ int i, j, k; /* loop indices */
+ int Nspec, Nch; /* number of items in input */
+ int Nav; /* number of items to average */
+ unsigned int nthreads; /* number of threads to use */
PyArrayObject *input=NULL, *outarr=NULL;
- double *cin,*cout;
+ double *cin, *cout;
double buf;
npy_intp nout[2];
- // Python argument conversion code
- if (!PyArg_ParseTuple(args, "O!iI",&PyArray_Type, &input, &Nav, &nthreads)) return NULL;
-
- PYARRAY_CHECK(input,2,NPY_DOUBLE,"input must be a 2D double array!");
- Nspec = PyArray_DIMS(input)[0];
- Nch = PyArray_DIMS(input)[1];
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!iI", &PyArray_Type,
+ &input, &Nav, &nthreads)) {
+ return NULL;
+ }
+ PYARRAY_CHECK(input, 2, NPY_DOUBLE, "input must be a 2D double array!");
+ Nspec = (int) PyArray_DIMS(input)[0];
+ Nch = (int) PyArray_DIMS(input)[1];
cin = (double *) PyArray_DATA(input);
- // create output ndarray
+ /* create output ndarray */
nout[0] = Nspec;
- nout[1] = ((int)ceil(Nch/(float)Nav));
+ nout[1] = ((int) ceil(Nch / (float) Nav));
outarr = (PyArrayObject *) PyArray_SimpleNew(2, nout, NPY_DOUBLE);
cout = (double *) PyArray_DATA(outarr);
#ifdef __OPENMP__
- //set openmp thread numbers dynamically
+ /* set openmp thread numbers dynamically */
OMPSETNUMTHREADS(nthreads);
#endif
- // c-code following is performing the block averaging
- #pragma omp parallel for default(shared) private(i,j,k,buf) schedule(static)
- for(i=0; i<Nspec; ++i) {
- for(j=0; j<Nch; j=j+Nav) {
- buf=0;
- //perform one block average (j-i serves as counter -> last bin is therefore correct)
- for(k=j; k<j+Nav && k<Nch; ++k) {
- buf += cin[i*Nch+k];
+ /* c-code following is performing the block averaging */
+ #pragma omp parallel for default(shared) private(i, j, k, buf) \
+ schedule(static)
+ for (i = 0; i < Nspec; ++i) {
+ for (j = 0; j < Nch; j = j + Nav) {
+ buf = 0;
+ /* perform one block average
+ (j-i serves as counter -> last bin is therefore correct) */
+ for (k = j; k < j + Nav && k < Nch; ++k) {
+ buf += cin[i * Nch + k];
}
- cout[j/Nav+i*nout[1]] = buf/(float)(k-j); //save average to output array
+ /* save average to output array */
+ cout[j / Nav + i * nout[1]] = buf / (float) (k - j);
}
}
- // return output array
+ /* clean up */
+ Py_DECREF(input);
+
+ /* return output array */
return PyArray_Return(outarr);
}
-#undef PY_ARRAY_UNIQUE_SYMBOL
diff --git a/xrayutilities/src/cxrayutilities.c b/xrayutilities/src/cxrayutilities.c
index 5acc825..a77901f 100644
--- a/xrayutilities/src/cxrayutilities.c
+++ b/xrayutilities/src/cxrayutilities.c
@@ -14,27 +14,30 @@
* You should have received a copy of the GNU General Public License
* along with this program; if not, see <http://www.gnu.org/licenses/>.
*
- * Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+ * Copyright (C) 2013, 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
* Copyright (C) 2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
*
*/
-
#include <Python.h>
#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
#define PY_ARRAY_UNIQUE_SYMBOL XU_UNIQUE_SYMBOL
#include <numpy/arrayobject.h>
+
/* functions from block_average.c */
extern PyObject* block_average1d(PyObject *self, PyObject *args);
extern PyObject* block_average2d(PyObject *self, PyObject *args);
extern PyObject* block_average_PSD(PyObject *self, PyObject *args);
+/* functions from gridder1d.c */
+extern PyObject* pygridder1d(PyObject *self, PyObject *args);
+
/* functions from gridder2d.c */
-extern PyObject* pygridder2d(PyObject *self,PyObject *args);
+extern PyObject* pygridder2d(PyObject *self, PyObject *args);
/* function from gridder3d.c */
-extern PyObject* pygridder3d(PyObject *self,PyObject *args);
+extern PyObject* pygridder3d(PyObject *self, PyObject *args);
/* functions from qconversion.c */
extern PyObject* ang2q_conversion(PyObject *self, PyObject *args);
@@ -43,11 +46,15 @@ extern PyObject* ang2q_conversion_area(PyObject *self, PyObject *args);
extern PyObject* ang2q_conversion_area_pixel(PyObject *self, PyObject *args);
extern PyObject* ang2q_conversion_area_pixel2(PyObject *self, PyObject *args);
+extern PyObject* ang2q_conversion_sd(PyObject *self, PyObject *args);
+extern PyObject* ang2q_conversion_linear_sd(PyObject *self, PyObject *args);
+extern PyObject* ang2q_conversion_area_sd(PyObject *self, PyObject *args);
+
/* functions from file_io.c */
extern PyObject* cbfread(PyObject *self, PyObject *args);
static PyMethodDef XRU_Methods[] = {
- {"block_average1d", (PyCFunction)block_average1d, METH_VARARGS,
+ {"block_average1d", (PyCFunction)block_average1d, METH_VARARGS,
"block average for one-dimensional numpy double array\n\n"
"Parameters \n"
"----------\n"
@@ -56,24 +63,24 @@ static PyMethodDef XRU_Methods[] = {
"Returns\n"
"-------\n"
" block_av: block averaged output array\n"
- " size = ceil(N/Nav) \n"
+ " size = ceil(N / Nav) \n"
},
- {"block_average2d", block_average2d, METH_VARARGS,
+ {"block_average2d", block_average2d, METH_VARARGS,
"2D block average for one CCD frame\n\n"
"Parameters\n"
"----------\n"
" ccd: input array/CCD frame\n"
" size = (Nch2, Nch1) \n"
" Nch1 is the fast varying index\n"
- " Nav1,2: number of channels to average in each dimension\n"
+ " Nav1, 2: number of channels to average in each dimension\n"
" in total a block of Nav1 x Nav2 is averaged\n"
"\n"
"Returns\n"
"-------\n"
" block_av: block averaged output array\n"
- " size = (ceil(Nch2/Nav2) , ceil(Nch1/Nav1))\n"
+ " size = (ceil(Nch2 / Nav2) , ceil(Nch1 / Nav1))\n"
},
- {"block_average_PSD", block_average_PSD, METH_VARARGS,
+ {"block_average_PSD", block_average_PSD, METH_VARARGS,
"1D block average for a bunch of PSD spectra in a 2D array\n"
"\n"
"Parameters\n"
@@ -87,7 +94,18 @@ static PyMethodDef XRU_Methods[] = {
" block_av: block averaged output array\n"
" size = (Nspec , ceil(Nch/Nav)) (out)\n"
},
- {"gridder2d",pygridder2d,METH_VARARGS,
+ {"gridder1d", pygridder1d, METH_VARARGS,
+ "Function performs 1D gridding on 1D input data. \n\n"
+ "Parameters\n"
+ "----------\n"
+ " x ...... input x-values (1D numpy array - float64)\n"
+ " data ... input data (1D numpy array - float64)\n"
+ " nx ..... number of grid points in x-direction\n"
+ " xmin ... minimum x-value of the grid\n"
+ " xmax ... maximum x-value of the grid\n"
+ " out .... output data\n"
+ },
+ {"gridder2d", pygridder2d, METH_VARARGS,
"Function performs 2D gridding on 1D input data. \n\n"
"Parameters\n"
"----------\n"
@@ -102,7 +120,7 @@ static PyMethodDef XRU_Methods[] = {
" ymax ... minimum y-value of the grid\n"
" out .... output data\n"
},
- {"gridder3d",pygridder3d,METH_VARARGS,
+ {"gridder3d", pygridder3d, METH_VARARGS,
"Function performs 2D gridding on 1D input data. \n\n"
"Parameters\n"
"----------\n"
@@ -127,18 +145,24 @@ static PyMethodDef XRU_Methods[] = {
"\n"
"Parameters\n"
"----------\n"
- " sampleAngles .... angular positions of the sample goniometer (Npoints,Ns)\n"
- " detectorAngles .. angular positions of the detector goniometer (Npoints,Nd)\n"
- " ri .............. direction of primary beam (length irrelevant) (angles zero) \n"
+ " sampleAngles .... angular positions of the sample goniometer\n"
+ " (Npoints, Ns)\n"
+ " detectorAngles .. angular positions of the detector goniometer\n"
+ " (Npoints, Nd)\n"
+ " ri .............. direction of primary beam (length irrelevant)\n"
+ " (angles zero)\n"
" sampleAxis ...... string with sample axis directions\n"
" detectorAxis .... string with detector axis directions\n"
" kappadir ........ rotation axis of a possible kappa circle\n"
- " UB .............. orientation matrix and reciprocal space conversion of investigated crystal (3,3)\n"
+ " UB .............. orientation matrix and reciprocal space conversion\n"
+ " of investigated crystal (3, 3)\n"
" lambda .......... wavelength of the used x-rays (Angstreom)\n"
+ " nthreads ........ number of threads to use in parallel section of\n"
+ " the code\n"
"\n"
"Returns\n"
"-------\n"
- " qpos .......... momentum transfer (Npoints,3)\n"
+ " qpos .......... momentum transfer (Npoints, 3)\n"
},
{"ang2q_conversion_linear", ang2q_conversion_linear, METH_VARARGS,
"conversion of Npoints of goniometer positions to reciprocal space\n"
@@ -147,9 +171,11 @@ static PyMethodDef XRU_Methods[] = {
"\n"
"Parameters\n"
"----------\n"
- " sampleAngles .... angular positions of the goniometer (Npoints,Ns)\n"
- " detectorAngles .. angular positions of the detector goniometer (Npoints,Nd)\n"
- " rcch ............ direction + distance of center channel (angles zero)\n"
+ " sampleAngles .... angular positions of the goniometer (Npoints, Ns)\n"
+ " detectorAngles .. angular positions of the detector goniometer\n"
+ " (Npoints, Nd)\n"
+ " rcch ............ direction + distance of center channel\n"
+ " (angles zero)\n"
" sampleAxis ...... string with sample axis directions\n"
" detectorAxis .... string with detector axis directions\n"
" kappadir ........ rotation axis of a possible kappa circle\n"
@@ -158,12 +184,15 @@ static PyMethodDef XRU_Methods[] = {
" roi ............. region of interest of the detector\n"
" dir ............. direction of the detector, e.g.: 'x+'\n"
" tilt ............ tilt of the detector direction from dir\n"
- " UB .............. orientation matrix and reciprocal space conversion of investigated crystal (9)\n"
+ " UB .............. orientation matrix and reciprocal space conversion\n"
+ " of investigated crystal (9)\n"
" lambda .......... wavelength of the used x-rays in Angstroem\n"
+ " nthreads ........ number of threads to use in parallel section of\n"
+ " the code\n"
"\n"
"Returns\n"
"-------\n"
- " qpos ............ momentum transfer (Npoints*Nch,3)\n"
+ " qpos ............ momentum transfer (Npoints * Nch, 3)\n"
" \n"
},
{"ang2q_conversion_area", ang2q_conversion_area, METH_VARARGS,
@@ -173,73 +202,90 @@ static PyMethodDef XRU_Methods[] = {
"\n"
"Parameters\n"
"----------\n"
- " sampleAngles .... angular positions of the sample goniometer (Npoints,Ns)\n"
- " detectorAngles .. angular positions of the detector goniometer (Npoints,Nd)\n"
+ " sampleAngles .... angular positions of the sample goniometer\n"
+ " (Npoints, Ns)\n"
+ " detectorAngles .. angular positions of the detector goniometer\n"
+ " (Npoints, Nd)\n"
" rcch ............ direction + distance of center pixel (angles zero)\n"
" sampleAxis ...... string with sample axis directions\n"
" detectorAxis .... string with detector axis directions\n"
" kappadir ...... rotation axis of a possible kappa circle\n"
" cch1 ............ center channel of the detector\n"
" cch2 ............ center channel of the detector\n"
- " dpixel1 ......... width of one pixel in first direction, same unit as distance rcch\n"
- " dpixel2 ......... width of one pixel in second direction, same unit as distance rcch\n"
- " roi ............. region of interest for the area detector [dir1min,dir1max,dir2min,dir2max]\n"
+ " dpixel1 ......... width of one pixel in first direction, same unit\n"
+ " as distance rcch\n"
+ " dpixel2 ......... width of one pixel in second direction, same unit\n"
+ " as distance rcch\n"
+ " roi ............. region of interest for the area detector\n"
+ " [dir1min, dir1max, dir2min, dir2max]\n"
" dir1 ............ first direction of the detector, e.g.: 'x+'\n"
" dir2 ............ second direction of the detector, e.g.: 'z+'\n"
" tiltazimuth ..... azimuth of the tilt\n"
- " tilt ............ tilt of the detector plane (rotation around axis normal to the direction\n"
- " given by the tiltazimuth\n"
- " UB .............. orientation matrix and reciprocal space conversion of investigated crystal (3,3)\n"
+ " tilt ............ tilt of the detector plane (rotation around axis\n"
+ " normal to the direction given by the tiltazimuth\n"
+ " UB .............. orientation matrix and reciprocal space conversion\n"
+ " of investigated crystal (3, 3)\n"
" lambda .......... wavelength of the used x-rays \n"
+ " nthreads ........ number of threads to use in parallel section of\n"
+ " the code\n"
"\n"
"Returns\n"
"-------\n"
- " qpos ............ momentum transfer (Npoints*Npix1*Npix2,3)\n"
+ " qpos ............ momentum transfer (Npoints * Npix1 * Npix2, 3)\n"
"\n"
},
{"ang2q_conversion_area_pixel", ang2q_conversion_area_pixel, METH_VARARGS,
"conversion of Npoints of detector positions to Q\n"
"for a area detector with a given pixel size mounted along one of\n"
- "the coordinate axis. This function only calculates the q-position for the\n"
- "pairs of pixel numbers (n1,n2) given in the input and should therefore be\n"
- "used only for detector calibration purposes.\n"
+ "the coordinate axis. This function only calculates the q-position for\n"
+ "the pairs of pixel numbers (n1, n2) given in the input and should\n"
+ "therefore be used only for detector calibration purposes.\n"
"\n"
"Parameters\n"
"----------\n"
- " detectorAngles .. angular positions of the detector goniometer (Npoints,Nd)\n"
+ " detectorAngles .. angular positions of the detector goniometer\n"
+ " (Npoints, Nd)\n"
" n1 .............. detector pixel numbers dim1 (Npoints)\n"
" n2 .............. detector pixel numbers dim2 (Npoints)\n"
" rcch ............ direction + distance of center pixel (angles zero)\n"
" detectorAxis .... string with detector axis directions\n"
" cch1 ............ center channel of the detector\n"
" cch2 ............ center channel of the detector\n"
- " dpixel1 ......... width of one pixel in first direction, same unit as distance rcch\n"
- " dpixel2 ......... width of one pixel in second direction, same unit as distance rcch\n"
+ " dpixel1 ......... width of one pixel in first direction, same unit as\n"
+ " distance rcch\n"
+ " dpixel2 ......... width of one pixel in second direction, same unit\n"
+ " as distance rcch\n"
" dir1 ............ first direction of the detector, e.g.: 'x+'\n"
" dir2 ............ second direction of the detector, e.g.: 'z+'\n"
" tiltazimuth ..... azimuth of the tilt\n"
- " tilt ............ tilt of the detector plane (rotation around axis normal to the direction\n"
- " given by the tiltazimuth\n"
+ " tilt ............ tilt of the detector plane (rotation around axis\n"
+ " normal to the direction given by the tiltazimuth\n"
" lambda .......... wavelength of the used x-rays\n"
+ " nthreads ........ number of threads to use in parallel section of the\n"
+ " code\n"
"\n"
"Returns\n"
"-------\n"
- " qpos ............ momentum transfer (Npoints,3)\n"
+ " qpos ............ momentum transfer (Npoints, 3)\n"
},
- {"ang2q_conversion_area_pixel2", ang2q_conversion_area_pixel2, METH_VARARGS,
- "conversion of Npoints of detector positions to Q\n"
+ {"ang2q_conversion_area_pixel2",
+ ang2q_conversion_area_pixel2, METH_VARARGS,
+ "conversion of Npoints of detector positions to Q.\n"
"for a area detector with a given pixel size mounted along one of\n"
- "the coordinate axis. This function only calculates the q-position for the\n"
- "pairs of pixel numbers (n1,n2) given in the input and should therefore be\n"
- "used only for detector calibration purposes.\n"
+ "the coordinate axis. This function only calculates the q-position for\n"
+ "the pairs of pixel numbers (n1, n2) given in the input and should\n"
+ "therefore be used only for detector calibration purposes.\n"
"\n"
- "This variant of this function also takes a sample orientation matrix as well as the sample goniometer\n"
- "as input to allow for a simultaneous fit of reference samples orientation\n"
+ "This variant of this function also takes a sample orientation matrix\n"
+ "as well as the sample goniometer as input to allow for a simultaneous\n"
+ "fit of reference samples orientation\n"
"\n"
"Parameters\n"
"----------\n"
- " sampleAngles .... angular positions of the sample goniometer (Npoints,Ns)\n"
- " detectorAngles .. angular positions of the detector goniometer (Npoints,Nd)\n"
+ " sampleAngles .... angular positions of the sample goniometer\n"
+ " (Npoints, Ns)\n"
+ " detectorAngles .. angular positions of the detector goniometer\n"
+ " (Npoints, Nd)\n"
" n1 .............. detector pixel numbers dim1 (Npoints)\n"
" n2 .............. detector pixel numbers dim2 (Npoints)\n"
" rcch ............ direction + distance of center pixel (angles zero)\n"
@@ -247,26 +293,133 @@ static PyMethodDef XRU_Methods[] = {
" detectorAxis .... string with detector axis directions\n"
" cch1 ............ center channel of the detector\n"
" cch2 ............ center channel of the detector\n"
- " dpixel1 ......... width of one pixel in first direction, same unit as distance rcch\n"
- " dpixel2 ......... width of one pixel in second direction, same unit as distance rcch \n"
+ " dpixel1 ......... width of one pixel in first direction, same unit as\n"
+ " distance rcch\n"
+ " dpixel2 ......... width of one pixel in second direction, same unit\n"
+ " as distance rcch \n"
" dir1 ............ first direction of the detector, e.g.: 'x+'\n"
" dir2 ............ second direction of the detector, e.g.: 'z+'\n"
" tiltazimuth ..... azimuth of the tilt\n"
- " tilt ............ tilt of the detector plane (rotation around axis normal to the direction\n"
- " given by the tiltazimuth\n"
- " UB .............. orientation matrix and reciprocal space conversion of investigated crystal (3,3)\n"
+ " tilt ............ tilt of the detector plane (rotation around axis\n"
+ " normal to the direction given by the tiltazimuth\n"
+ " UB .............. orientation matrix and reciprocal space conversion\n"
+ " of investigated crystal (3, 3)\n"
" lambda .......... wavelength of the used x-rays\n"
+ " nthreads ........ number of threads to use in parallel section of the\n"
+ " code\n"
"\n"
"Returns\n"
"-------\n"
- " qpos ............ momentum transfer (Npoints,3)\n"
+ " qpos ............ momentum transfer (Npoints, 3)\n"
+ },
+ {"ang2q_conversion_sd", ang2q_conversion_sd, METH_VARARGS,
+ "conversion of Npoints of goniometer positions to reciprocal space\n"
+ "for a setup with point detector considering a sample displacement\n"
+ "error\n"
+ "\n"
+ "Parameters\n"
+ "----------\n"
+ " sampleAngles .... angular positions of the sample goniometer\n"
+ " (Npoints, Ns)\n"
+ " detectorAngles .. angular positions of the detector goniometer\n"
+ " (Npoints, Nd)\n"
+ " ri .............. direction of primary beam (length irrelevant)\n"
+ " (angles zero)\n"
+ " sampleAxis ...... string with sample axis directions\n"
+ " detectorAxis .... string with detector axis directions\n"
+ " kappadir ........ rotation axis of a possible kappa circle\n"
+ " UB .............. orientation matrix and reciprocal space conversion\n"
+ " of investigated crystal (3, 3)\n"
+ " sampledis ....... sample displacement vector in relative units of\n"
+ " the detector distance\n"
+ " lambda .......... wavelength of the used x-rays (Angstreom)\n"
+ " nthreads ........ number of threads to use in parallel section of\n"
+ " the code\n"
+ "\n"
+ "Returns\n"
+ "-------\n"
+ " qpos .......... momentum transfer (Npoints, 3)\n"
+ },
+ {"ang2q_conversion_linear_sd", ang2q_conversion_linear_sd, METH_VARARGS,
+ "conversion of Npoints of goniometer positions to reciprocal space\n"
+ "for a linear detector with a given pixel size mounted along one of\n"
+ "the coordinate axis considering a sample displacement error\n"
+ "\n"
+ "Parameters\n"
+ "----------\n"
+ " sampleAngles .... angular positions of the goniometer (Npoints, Ns)\n"
+ " detectorAngles .. angular positions of the detector goniometer\n"
+ " (Npoints, Nd)\n"
+ " rcch ............ direction + distance of center channel (angles\n"
+ " zero)\n"
+ " sampleAxis ...... string with sample axis directions\n"
+ " detectorAxis .... string with detector axis directions\n"
+ " kappadir ........ rotation axis of a possible kappa circle\n"
+ " cch ............. center channel of the detector\n"
+ " dpixel .......... width of one pixel, same unit as distance rcch\n"
+ " roi ............. region of interest of the detector\n"
+ " dir ............. direction of the detector, e.g.: 'x+'\n"
+ " tilt ............ tilt of the detector direction from dir\n"
+ " UB .............. orientation matrix and reciprocal space conversion\n"
+ " of investigated crystal (9)\n"
+ " sampledis ....... sample displacement vector in same unit as the\n"
+ " detector distance\n"
+ " lambda .......... wavelength of the used x-rays in Angstroem\n"
+ " nthreads ........ number of threads to use in parallel section of the\n"
+ " code\n"
+ "\n"
+ "Returns\n"
+ "-------\n"
+ " qpos ............ momentum transfer (Npoints * Nch, 3)\n"
+ " \n"
+ },
+ {"ang2q_conversion_area_sd", ang2q_conversion_area_sd, METH_VARARGS,
+ "conversion of Npoints of goniometer positions to reciprocal space\n"
+ "for a area detector with a given pixel size mounted along one of\n"
+ "the coordinate axis considering a sample displacement error\n"
+ "\n"
+ "Parameters\n"
+ "----------\n"
+ " sampleAngles .... angular positions of the sample goniometer\n"
+ " (Npoints, Ns)\n"
+ " detectorAngles .. angular positions of the detector goniometer\n"
+ " (Npoints, Nd)\n"
+ " rcch ............ direction + distance of center pixel (angles zero)\n"
+ " sampleAxis ...... string with sample axis directions\n"
+ " detectorAxis .... string with detector axis directions\n"
+ " kappadir ........ rotation axis of a possible kappa circle\n"
+ " cch1 ............ center channel of the detector\n"
+ " cch2 ............ center channel of the detector\n"
+ " dpixel1 ......... width of one pixel in first direction, same unit\n"
+ " as distance rcch\n"
+ " dpixel2 ......... width of one pixel in second direction, same unit\n"
+ " as distance rcch\n"
+ " roi ............. region of interest for the area detector\n"
+ " [dir1min, dir1max, dir2min, dir2max]\n"
+ " dir1 ............ first direction of the detector, e.g.: 'x+'\n"
+ " dir2 ............ second direction of the detector, e.g.: 'z+'\n"
+ " tiltazimuth ..... azimuth of the tilt\n"
+ " tilt ............ tilt of the detector plane (rotation around axis\n"
+ " normal to the direction given by the tiltazimuth\n"
+ " UB .............. orientation matrix and reciprocal space conversion\n"
+ " of investigated crystal (3, 3)\n"
+ " sampledis ....... sample displacement vector in same unit as the\n"
+ " detector distance\n"
+ " lambda .......... wavelength of the used x-rays \n"
+ " nthreads ........ number of threads to use in parallel section of\n"
+ " the code\n"
+ "\n"
+ "Returns\n"
+ "-------\n"
+ " qpos ............ momentum transfer (Npoints * Npix1 * Npix2, 3)\n"
+ "\n"
},
{"cbfread", cbfread, METH_VARARGS,
"parser for cbf data arrays from Pilatus detector images\n\n"
" Parameters\n"
" ----------\n"
" data: data stream (character array)\n"
- " nx,ny: number of entries of the two dimensional image\n\n"
+ " nx, ny: number of entries of the two dimensional image\n\n"
" Returns\n"
" -------\n"
" the parsed data values as float ndarray\n"
@@ -277,15 +430,15 @@ static PyMethodDef XRU_Methods[] = {
#if PY_MAJOR_VERSION >= 3
static struct PyModuleDef moduledef = {
PyModuleDef_HEAD_INIT,
- "cxrayutilities", /* m_name */
+ "cxrayutilities", /* m_name */
"Python C extension including performance critical parts\n"
- "of xrayutilities (gridder, qconversion, block-averageing)\n", /* m_doc */
- -1, /* m_size */
- XRU_Methods, /* m_methods */
- NULL, /* m_reload */
- NULL, /* m_traverse */
- NULL, /* m_clear */
- NULL, /* m_free */
+ "of xrayutilities (gridder, qconversion, block-averageing)\n", /* m_doc */
+ -1, /* m_size */
+ XRU_Methods, /* m_methods */
+ NULL, /* m_reload */
+ NULL, /* m_traverse */
+ NULL, /* m_clear */
+ NULL, /* m_free */
};
#endif
diff --git a/xrayutilities/src/file_io.c b/xrayutilities/src/file_io.c
index 6338ff5..7e89c9b 100644
--- a/xrayutilities/src/file_io.c
+++ b/xrayutilities/src/file_io.c
@@ -17,12 +17,7 @@
* Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
*/
-#include <Python.h>
-
-#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
-#define PY_ARRAY_UNIQUE_SYMBOL XU_UNIQUE_SYMBOL
-#define NO_IMPORT_ARRAY
-#include <numpy/arrayobject.h>
+#include "xrayutilities.h"
#include <stdio.h>
@@ -31,26 +26,26 @@ PyObject* cbfread(PyObject *self, PyObject *args) {
*
* Parameters
* ----------
- * data: data stream (character array)
- * nx,ny: number of entries of the two dimensional image
+ * data: data stream (character array)
+ * nx, ny: number of entries of the two dimensional image
*
* Returns
* -------
* the parsed data values as float ndarray
*/
- unsigned int i,start=0,nx,ny,len;
+ unsigned int i, start = 0, nx, ny, len;
unsigned int parsed = 0;
- PyArrayObject *input=NULL, *outarr=NULL;
+ PyArrayObject *outarr = NULL;
unsigned char *cin;
float *cout;
npy_intp nout;
-
+
int cur = 0;
int diff = 0;
unsigned int np = 0;
- union {
+ union {
const unsigned char* uint8;
const unsigned short* uint16;
const unsigned int* uint32;
@@ -58,38 +53,40 @@ PyObject* cbfread(PyObject *self, PyObject *args) {
const short* int16;
const int* int32;
} parser;
-
- // Python argument conversion code
- if (!PyArg_ParseTuple(args, "s#ii", &cin, &len, &nx, &ny)) return NULL;
- /*printf("stream length: %d\n",len);
- printf("entries: %d %d\n",nx,ny);*/
- // create output ndarray
- nout = nx*ny;
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "s#ii", &cin, &len, &nx, &ny)) {
+ return NULL;
+ }
+ /* debug output
+ printf("stream length: %d\n", len);
+ printf("entries: %d %d\n", nx, ny); */
+
+ /* create output ndarray */
+ nout = nx * ny;
outarr = (PyArrayObject *) PyArray_SimpleNew(1, &nout, NPY_FLOAT);
cout = (float *) PyArray_DATA(outarr);
-
+
i = 0;
- while (i<len-10) { // find the start of the array
- if ((cin[i]==0x0c)&&(cin[i+1]==0x1a)&&(cin[i+2]==0x04)&&(cin[i+3]==0xd5)) {
- start = i+4;
- i = len+10;
+ while (i < len - 10) { /* find the start of the array */
+ if ((cin[i] == 0x0c) && (cin[i + 1] == 0x1a) &&
+ (cin[i + 2] == 0x04) && (cin[i + 3] == 0xd5)) {
+ start = i + 4;
+ i = len + 10;
}
i++;
- }
- if(i==len-10) {
- PyErr_SetString(PyExc_ValueError,"start of data in stream not found!\n");
+ }
+ if (i == len - 10) {
+ PyErr_SetString(PyExc_ValueError,
+ "start of data in stream not found!");
return NULL;
}
- /*else {
- printf("found start at %d\n",start);
- }*/
-
- // next while part was taken from pilatus code and adapted by O. Seeck and D. Kriegner
- parser.uint8 = (const unsigned char*) cin+start;
- while (parsed<(len-start)) {
- //printf("%d ",parsed);
+ /* next while loop was taken from pilatus code and adapted by O. Seeck
+ * and D. Kriegner */
+ parser.uint8 = (const unsigned char*) cin + start;
+
+ while (parsed < (len - start)) {
if (*parser.uint8 != 0x80) {
diff = (int) *parser.int8;
parser.int8++;
@@ -109,20 +106,19 @@ PyObject* cbfread(PyObject *self, PyObject *args) {
diff = (int) *parser.int32;
parser.int32++;
parsed += 4;
- }
+ }
}
cur += diff;
*cout++ = (float) cur;
- np++;
- // check if we already have all data (file might be longer)
- if(np==nout) {
- //printf("all data read (%d,%d)\n",np,parsed);
+ np++;
+ /* check if we already have all data (file might be longer) */
+ if (np == nout) {
+ /* printf("all data read (%d,%d)\n", np, parsed); */
break;
}
}
-
- // return output array
+
+ /* return output array */
return PyArray_Return(outarr);
-}
+}
-#undef PY_ARRAY_UNIQUE_SYMBOL
diff --git a/xrayutilities/src/gridder.h b/xrayutilities/src/gridder.h
index be9edb8..9f6c0f6 100644
--- a/xrayutilities/src/gridder.h
+++ b/xrayutilities/src/gridder.h
@@ -18,7 +18,7 @@
* Copyright (C) 2009-2010 Dominik Kriegner <dominik.kriegner at gmail.com>
*/
-/****h* xrayutils/gridder
+/***** xrayutilities/gridder
* NAME
* gridder - module with gridder functions
* PURPOSE
@@ -33,7 +33,7 @@
#include <stdio.h>
#include <Python.h>
-/*define flags for the gridder functions*/
+/* define flags for the gridder functions */
#define NO_DATA_INIT 1
#define NO_NORMALIZATION 4
#define VERBOSE 16
@@ -41,15 +41,44 @@
/*!
\brief python interface function
+Python interface function for gridder1d. This function is virtually doing all
+the Python related stuff to run gridder1d function.
+\param self reference to the module
+\param args function arguments
+\return return value of the function
+*/
+PyObject* pygridder1d(PyObject *self, PyObject *args);
+
+/*---------------------------------------------------------------------------*/
+/*!
+\brief 1D single threaded gridder
+
+\param x input x-values
+\param data input data
+\param n number of input points
+\param nx number of steps in x-direction
+\param xmin minimm along x-direction
+\param xmax maximum along x-direction
+\param odata output data
+\param norm normalization data
+\param flags control falgs
+*/
+int gridder1d(double *x, double *data, unsigned int n,
+ unsigned int nx, double xmin, double xmax,
+ double *odata, double *norm, int flags);
+
+/*!
+\brief python interface function
+
Python interface function for gridder2d. This function is virtually doing all
the Python related stuff to run gridder2d function.
\param self reference to the module
\param args function arguments
\return return value of the function
*/
-PyObject* pygridder2d(PyObject *self,PyObject *args);
+PyObject* pygridder2d(PyObject *self, PyObject *args);
-//-----------------------------------------------------------------------------
+/*---------------------------------------------------------------------------*/
/*!
\brief 2D single threaded gridder
@@ -67,13 +96,13 @@ PyObject* pygridder2d(PyObject *self,PyObject *args);
\param norm normalization data
\param flags control falgs
*/
-int gridder2d(double *x,double *y,double *data,unsigned int n,
- unsigned int nx,unsigned int ny,
- double xmin,double xmax,
- double ymin,double ymax,
- double *odata,double *norm,int flags);
+int gridder2d(double *x, double *y, double *data, unsigned int n,
+ unsigned int nx, unsigned int ny,
+ double xmin, double xmax,
+ double ymin, double ymax,
+ double *odata, double *norm, int flags);
-//-----------------------------------------------------------------------------
+/*---------------------------------------------------------------------------*/
/*!
\brief 3D gridder python interface function
@@ -83,9 +112,9 @@ the Python related stuff to run gridder2d function.
\param args function arguments
\return return value of the function
*/
-PyObject* pygridder3d(PyObject *self,PyObject *args);
+PyObject* pygridder3d(PyObject *self, PyObject *args);
-//-----------------------------------------------------------------------------
+/*---------------------------------------------------------------------------*/
/*!
\brief single threaded 3d gridder
@@ -109,9 +138,8 @@ Gridder code rebinning scatterd data onto a regular grid in 3 dimensions.
\param norm pointer to optional normalization from previous run
\param flags gridder flags
*/
-int gridder3d(double *x,double *y,double *z,double *data,unsigned int n,
- unsigned int nx,unsigned int ny,unsigned int nz,
+int gridder3d(double *x, double *y, double *z, double *data, unsigned int n,
+ unsigned int nx, unsigned int ny, unsigned int nz,
double xmin, double xmax, double ymin, double ymax,
double zmin, double zmax,
- double *odata,double *norm,int flags);
-
+ double *odata, double *norm, int flags);
diff --git a/xrayutilities/src/gridder1d.c b/xrayutilities/src/gridder1d.c
new file mode 100644
index 0000000..5cd4b7d
--- /dev/null
+++ b/xrayutilities/src/gridder1d.c
@@ -0,0 +1,164 @@
+/*
+ * This file is part of xrayutilities.
+ *
+ * xrayutilities is free software; you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation; either version 2 of the License, or
+ * (at your option) any later version.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with this program; if not, see <http://www.gnu.org/licenses/>.
+ *
+ * Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+ *
+ ******************************************************************************
+ *
+ * created: Sep 16, 2014
+ * author: Dominik Kriegner
+*/
+
+#include "gridder.h"
+#include "gridder_utils.h"
+
+
+PyObject* pygridder1d(PyObject *self, PyObject *args)
+{
+ PyArrayObject *py_x = NULL, *py_data = NULL,
+ *py_output = NULL, *py_norm = NULL;
+
+ double *x = NULL, *data = NULL, *odata = NULL, *norm = NULL;
+ double xmin, xmax;
+ unsigned int nx;
+ int flags;
+ int n, result;
+
+ if (!PyArg_ParseTuple(args, "O!O!IddO!|O!i",
+ &PyArray_Type, &py_x,
+ &PyArray_Type, &py_data,
+ &nx, &xmin, &xmax,
+ &PyArray_Type, &py_output,
+ &PyArray_Type, &py_norm,
+ &flags))
+ return NULL;
+
+ /* have to check input variables */
+ PYARRAY_CHECK(py_x, 1, NPY_DOUBLE, "x-axis must be a 1D double array!");
+ PYARRAY_CHECK(py_data, 1, NPY_DOUBLE,
+ "input data must be a 1D double array!");
+ PYARRAY_CHECK(py_output, 1, NPY_DOUBLE,
+ "ouput data must be a 1D double array!");
+ if (py_norm != NULL)
+ PYARRAY_CHECK(py_norm, 1, NPY_DOUBLE,
+ "norm data must be a 1D double array!");
+
+ /* get data */
+ x = (double *) PyArray_DATA(py_x);
+ data = (double *) PyArray_DATA(py_data);
+ odata = (double *) PyArray_DATA(py_output);
+ if (py_norm != NULL) {
+ norm = (double *) PyArray_DATA(py_norm);
+ }
+
+ /* get the total number of points */
+ n = (int) PyArray_SIZE(py_x);
+
+ /* call the actual gridder routine */
+ result = gridder1d(x, data, n, nx, xmin, xmax, odata, norm, flags);
+
+ /* clean up */
+ Py_DECREF(py_x);
+ Py_DECREF(py_data);
+ Py_DECREF(py_output);
+ if (py_norm!=NULL) {
+ Py_DECREF(py_norm);
+ }
+
+ return Py_BuildValue("i", &result);
+}
+
+/*---------------------------------------------------------------------------*/
+int gridder1d(double *x, double *data, unsigned int n,
+ unsigned int nx,
+ double xmin, double xmax,
+ double *odata, double *norm, int flags)
+{
+ double *gnorm;
+ unsigned int offset;
+ unsigned int noutofbounds = 0; /* counter for out of bounds points */
+
+ double dx = delta(xmin, xmax, nx);
+
+ unsigned int i; /* loop index */
+
+ /* initialize data if requested */
+ if (!(flags & NO_DATA_INIT)) set_array(odata, nx, 0.);
+
+ /* check if normalization array is passed */
+ if (norm == NULL) {
+ gnorm = malloc(sizeof(double) * nx);
+ if (gnorm == NULL) {
+ fprintf(stderr, "XU.Gridder1D(c): Cannot allocate memory for "
+ "normalization buffer!\n");
+ return -1;
+ }
+ /* initialize memory for norm */
+ set_array(gnorm, nx, 0.);
+ }
+ else {
+ if (flags & VERBOSE) {
+ fprintf(stdout, "XU.Gridder1D(c): use user provided buffer for "
+ "normalization data\n");
+ }
+ gnorm = norm;
+ }
+
+ /* the master loop over all data points */
+ for (i = 0; i < n; i++) {
+ /* if data point is nan ignore it */
+ if (!isnan(data[i])) {
+ /* if the x value is outside the grid boundaries continue with
+ * the next point */
+ if ((x[i] < xmin) || (x[i] > xmax)) {
+ noutofbounds++;
+ continue;
+ }
+ /* compute the linear offset and set the data */
+ offset = gindex(x[i], xmin, dx);
+
+ odata[offset] += data[i];
+ gnorm[offset] += 1.;
+ }
+ }
+
+ /* perform normalization */
+ if (!(flags & NO_NORMALIZATION)) {
+ if (flags & VERBOSE) {
+ fprintf(stdout, "XU.Gridder1D(c): perform normalization ...\n");
+ }
+
+ for (i = 0; i < nx; i++) {
+ if (gnorm[i] > 1.e-16) {
+ odata[i] = odata[i] / gnorm[i];
+ }
+ }
+ }
+
+ /* free the norm buffer if it has been locally allocated */
+ if (norm == NULL) free(gnorm);
+
+ /* warn the user in case more than half the data points where out
+ * of the gridding area */
+ if (noutofbounds > n / 2) {
+ fprintf(stdout, "XU.Gridder1D(c): more than half of the datapoints "
+ "out of the data range, consider regridding with "
+ "extended range!\n");
+ }
+
+ return 0;
+}
+
diff --git a/xrayutilities/src/gridder2d.c b/xrayutilities/src/gridder2d.c
index 507a1c8..d209f82 100644
--- a/xrayutilities/src/gridder2d.c
+++ b/xrayutilities/src/gridder2d.c
@@ -19,129 +19,163 @@
*
******************************************************************************
*
- * created: Jun 8,2013
+ * created: Jun 8, 2013
* author: Eugen Wintersberger
*/
-#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
-#define PY_ARRAY_UNIQUE_SYMBOL XU_UNIQUE_SYMBOL
-#define NO_IMPORT_ARRAY
#include "gridder.h"
#include "gridder_utils.h"
-#include <numpy/arrayobject.h>
-
-PyObject* pygridder2d(PyObject *self,PyObject *args)
+PyObject* pygridder2d(PyObject *self, PyObject *args)
{
- PyArrayObject *py_x=NULL,*py_y=NULL,*py_data=NULL,
- *py_output=NULL,*py_norm=NULL;
+ PyArrayObject *py_x = NULL, *py_y = NULL, *py_data = NULL,
+ *py_output = NULL, *py_norm = NULL;
- double *x=NULL,*y=NULL,*data=NULL,*odata=NULL,*norm=NULL;
- double xmin,xmax,ymin,ymax;
- unsigned int nx,ny;
+ double *x = NULL, *y = NULL, *data = NULL, *odata = NULL, *norm = NULL;
+ double xmin, xmax, ymin, ymax;
+ unsigned int nx, ny;
int flags;
- int n,result;
-
- if(!PyArg_ParseTuple(args,"O!O!O!IIddddO!|O!i",
- &PyArray_Type,&py_x,
- &PyArray_Type,&py_y,
- &PyArray_Type,&py_data,
- &nx,&ny,&xmin,&xmax,&ymin,&ymax,
- &PyArray_Type,&py_output,
- &PyArray_Type,&py_norm,
- &flags))
+ int n, result;
+
+ if (!PyArg_ParseTuple(args, "O!O!O!IIddddO!|O!i",
+ &PyArray_Type, &py_x,
+ &PyArray_Type, &py_y,
+ &PyArray_Type, &py_data,
+ &nx, &ny, &xmin, &xmax, &ymin, &ymax,
+ &PyArray_Type, &py_output,
+ &PyArray_Type, &py_norm,
+ &flags)) {
return NULL;
+ }
- //have to check input variables
- PYARRAY_CHECK(py_x,1,NPY_DOUBLE,"x-axis must be a 1D double array!");
- PYARRAY_CHECK(py_y,1,NPY_DOUBLE,"y-axis must be a 1D double array!");
- PYARRAY_CHECK(py_data,1,NPY_DOUBLE,"input data must be a 1D double array!");
- PYARRAY_CHECK(py_output,2,NPY_DOUBLE,"ouput data must be a 2D double array!");
- if(py_norm!=NULL)
- PYARRAY_CHECK(py_norm,2,NPY_DOUBLE,"norm data must be a 2D double array!");
+ /* have to check input variables */
+ PYARRAY_CHECK(py_x, 1, NPY_DOUBLE, "x-axis must be a 1D double array!");
+ PYARRAY_CHECK(py_y, 1, NPY_DOUBLE, "y-axis must be a 1D double array!");
+ PYARRAY_CHECK(py_data, 1, NPY_DOUBLE,
+ "input data must be a 1D double array!");
+ PYARRAY_CHECK(py_output, 2, NPY_DOUBLE,
+ "ouput data must be a 2D double array!");
+ if (py_norm != NULL) {
+ PYARRAY_CHECK(py_norm, 2, NPY_DOUBLE,
+ "norm data must be a 2D double array!");
+ }
- //get data
- x = (double *)PyArray_DATA(py_x);
- y = (double *)PyArray_DATA(py_y);
- data = (double *)PyArray_DATA(py_data);
- odata = (double *)PyArray_DATA(py_output);
- if(norm!=NULL) norm = (double *)PyArray_DATA(py_norm);
+ /* get data */
+ x = (double *) PyArray_DATA(py_x);
+ y = (double *) PyArray_DATA(py_y);
+ data = (double *) PyArray_DATA(py_data);
+ odata = (double *) PyArray_DATA(py_output);
+ if (py_norm != NULL) {
+ norm = (double *) PyArray_DATA(py_norm);
+ }
- //get the total number of points
- n = PyArray_SIZE(py_x);
+ /* get the total number of points */
+ n = (int) PyArray_SIZE(py_x);
- //call the actual gridder routine
- result = gridder2d(x,y,data,n,nx,ny,xmin,xmax,ymin,ymax,odata,norm,flags);
- return Py_BuildValue("i",&result);
+ /* call the actual gridder routine */
+ result = gridder2d(x, y, data, n, nx, ny, xmin, xmax, ymin, ymax, odata,
+ norm, flags);
+ /* clean up */
+ Py_DECREF(py_x);
+ Py_DECREF(py_y);
+ Py_DECREF(py_data);
+ Py_DECREF(py_output);
+ if (py_norm != NULL) {
+ Py_DECREF(py_norm);
+ }
+
+ return Py_BuildValue("i", &result);
}
-//-----------------------------------------------------------------------------
-int gridder2d(double *x,double *y,double *data,unsigned int n,
- unsigned int nx,unsigned int ny,
- double xmin,double xmax,double ymin,double ymax,
- double *odata,double *norm,int flags)
+/*--------------------------------------------------------------------------*/
+int gridder2d(double *x, double *y, double *data, unsigned int n,
+ unsigned int nx, unsigned int ny,
+ double xmin, double xmax, double ymin, double ymax,
+ double *odata, double *norm, int flags)
{
double *gnorm;
unsigned int offset;
+ unsigned int ntot = nx * ny; /* total number of points on the grid */
+ unsigned int noutofbounds = 0; /* number of points out of bounds */
+
+ double dx = delta(xmin, xmax, nx);
+ double dy = delta(ymin, ymax, ny);
- double dx = delta(xmin,xmax,nx);
- double dy = delta(ymin,ymax,ny);
+ unsigned int i; /* loop index */
- unsigned int i; //loop index
+ /* initialize data if requested */
+ if (!(flags & NO_DATA_INIT)) {
+ set_array(odata, ntot, 0.);
+ }
- /*check if normalization array is passed*/
- if(norm==NULL)
- {
- gnorm = malloc(sizeof(double)*(nx*ny));
- if(gnorm==NULL)
- {
- fprintf(stderr,"XU.Gridder2D(c): Cannot allocate memory for normalization buffer!\n");
- return(-1);
+ /* check if normalization array is passed */
+ if (norm == NULL) {
+ gnorm = malloc(sizeof(double) * (nx * ny));
+ if (gnorm == NULL) {
+ fprintf(stderr, "XU.Gridder2D(c): Cannot allocate memory for "
+ "normalization buffer!\n");
+ return -1;
}
- /*initialize memory for norm*/
- set_array(gnorm,nx*ny,0.);
+ /* initialize memory for norm */
+ set_array(gnorm, nx * ny, 0.);
}
- else
- {
- if(flags&VERBOSE)
- {
- fprintf(stdout,"XU.Gridder2D(c): use user provided buffer for normalization data\n");
+ else {
+ if (flags & VERBOSE) {
+ fprintf(stdout, "XU.Gridder2D(c): use user provided buffer for "
+ "normalization data\n");
}
gnorm = norm;
}
- /*the master loop over all data points*/
- for(i=0;i<n;i++)
- {
- //if the x and y values are outside the grids boundaries continue with
- //the next point
- if ((x[i]<xmin)||(x[i]>xmax)) continue;
- if ((y[i]<ymin)||(y[i]>ymax)) continue;
-
- //compute the linear offset and set the data
- offset = gindex(x[i],xmin,dx)*ny+gindex(y[i],ymin,dy);
-
- odata[offset] += data[i];
- gnorm[offset] += 1.;
+ /* the master loop over all data points */
+ for (i=0; i<n; i++) {
+ /* if data point is nan ignore it */
+ if (!isnan(data[i])) {
+ /* if the x and y values are outside the grids boundaries
+ * continue with the next point */
+ if ((x[i] < xmin) || (x[i] > xmax)) {
+ noutofbounds++;
+ continue;
+ }
+ if ((y[i] < ymin) || (y[i] > ymax)) {
+ noutofbounds++;
+ continue;
+ }
+ /* compute the linear offset and set the data */
+ offset = gindex(x[i], xmin, dx) * ny + gindex(y[i], ymin, dy);
+
+ odata[offset] += data[i];
+ gnorm[offset] += 1.;
+ }
}
- /*perform normalization*/
- if(!(flags&NO_NORMALIZATION))
- {
- if(flags&VERBOSE)
- fprintf(stdout,"XU.Gridder2D(c): perform normalization ...\n");
+ /* perform normalization */
+ if (!(flags & NO_NORMALIZATION)) {
+ if (flags & VERBOSE)
+ fprintf(stdout, "XU.Gridder2D(c): perform normalization ...\n");
- for(i=0;i<nx*ny;i++)
- if(gnorm[i]>1.e-16) odata[i] = odata[i]/gnorm[i];
+ for (i=0; i < nx * ny; i++) {
+ if (gnorm[i] > 1.e-16) {
+ odata[i] = odata[i] / gnorm[i];
+ }
+ }
+ }
+ /* free the norm buffer if it has been locally allocated */
+ if (norm == NULL) {
+ free(gnorm);
}
- /*free the norm buffer if it has been locally allocated*/
- if(norm==NULL) free(gnorm);
+ /* warn the user in case more than half the data points where out
+ * of the gridding area */
+ if (noutofbounds > n / 2) {
+ fprintf(stdout,"XU.Gridder2D(c): more than half of the datapoints out "
+ "of the data range, consider regridding with extended "
+ "range!\n");
+ }
- return(0);
+ return 0;
}
-#undef PY_ARRAY_UNIQUE_SYMBOL
diff --git a/xrayutilities/src/gridder3d.c b/xrayutilities/src/gridder3d.c
index f230ca4..cffe77b 100644
--- a/xrayutilities/src/gridder3d.c
+++ b/xrayutilities/src/gridder3d.c
@@ -19,131 +19,169 @@
*
******************************************************************************
*
- * created: Jun 21,2013
+ * created: Jun 21, 2013
* author: Eugen Wintersberger
*/
-#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
-#define PY_ARRAY_UNIQUE_SYMBOL XU_UNIQUE_SYMBOL
-#define NO_IMPORT_ARRAY
#include "gridder.h"
#include "gridder_utils.h"
-#include <numpy/arrayobject.h>
-PyObject* pygridder3d(PyObject *self,PyObject *args)
+PyObject* pygridder3d(PyObject *self, PyObject *args)
{
- PyArrayObject *py_x=NULL,*py_y=NULL,*py_z=NULL,*py_data=NULL,
- *py_output=NULL,*py_norm=NULL;
+ PyArrayObject *py_x = NULL, *py_y = NULL, *py_z = NULL, *py_data = NULL,
+ *py_output = NULL, *py_norm = NULL;
- double *x=NULL,*y=NULL,*z=NULL,*data=NULL,*odata=NULL,*norm=NULL;
- double xmin,xmax,ymin,ymax,zmin,zmax;
- unsigned int nx,ny,nz;
+ double *x = NULL, *y = NULL, *z = NULL, *data = NULL, *odata = NULL,
+ *norm = NULL;
+ double xmin, xmax, ymin, ymax, zmin, zmax;
+ unsigned int nx, ny, nz;
int flags;
- int n,result;
-
- if(!PyArg_ParseTuple(args,"O!O!O!O!IIIddddddO!|O!i",
- &PyArray_Type,&py_x,
- &PyArray_Type,&py_y,
- &PyArray_Type,&py_z,
- &PyArray_Type,&py_data,
- &nx,&ny,&nz,
- &xmin,&xmax,&ymin,&ymax,&zmin,&zmax,
- &PyArray_Type,&py_output,
- &PyArray_Type,&py_norm,
- &flags))
+ int n, result;
+
+ if (!PyArg_ParseTuple(args, "O!O!O!O!IIIddddddO!|O!i",
+ &PyArray_Type, &py_x,
+ &PyArray_Type, &py_y,
+ &PyArray_Type, &py_z,
+ &PyArray_Type, &py_data,
+ &nx, &ny, &nz,
+ &xmin, &xmax, &ymin, &ymax, &zmin, &zmax,
+ &PyArray_Type, &py_output,
+ &PyArray_Type, &py_norm,
+ &flags)) {
return NULL;
+ }
+
+ /* check input variables */
+ PYARRAY_CHECK(py_x, 1, NPY_DOUBLE, "x-axis must be a 1D double array!");
+ PYARRAY_CHECK(py_y, 1, NPY_DOUBLE, "y-axis must be a 1D double array!");
+ PYARRAY_CHECK(py_z, 1, NPY_DOUBLE, "z-axis must be a 1D double array!");
+ PYARRAY_CHECK(py_data, 1, NPY_DOUBLE,
+ "input data must be a 1D double array!");
+ PYARRAY_CHECK(py_output, 3, NPY_DOUBLE,
+ "ouput data must be a 2D double array!");
+ if (py_norm!=NULL) {
+ PYARRAY_CHECK(py_norm, 3, NPY_DOUBLE,
+ "norm data must be a 2D double array!");
+ }
- //have to check input variables
- PYARRAY_CHECK(py_x,1,NPY_DOUBLE,"x-axis must be a 1D double array!");
- PYARRAY_CHECK(py_y,1,NPY_DOUBLE,"y-axis must be a 1D double array!");
- PYARRAY_CHECK(py_z,1,NPY_DOUBLE,"z-axis must be a 1D double array!");
- PYARRAY_CHECK(py_data,1,NPY_DOUBLE,"input data must be a 1D double array!");
- PYARRAY_CHECK(py_output,3,NPY_DOUBLE,"ouput data must be a 2D double array!");
- if(py_norm!=NULL)
- PYARRAY_CHECK(py_norm,3,NPY_DOUBLE,"norm data must be a 2D double array!");
-
- //get data
- x = (double *)PyArray_DATA(py_x);
- y = (double *)PyArray_DATA(py_y);
- z = (double *)PyArray_DATA(py_z);
- data = (double *)PyArray_DATA(py_data);
- odata = (double *)PyArray_DATA(py_output);
- if(norm!=NULL) norm = (double *)PyArray_DATA(py_norm);
-
- //get the total number of points
- n = PyArray_SIZE(py_x);
-
- //call the actual gridder routine
- result = gridder3d(x,y,z,data,n,nx,ny,nz,
- xmin,xmax,ymin,ymax,zmin,zmax,odata,norm,flags);
- return Py_BuildValue("i",&result);
+ /* get data */
+ x = (double *) PyArray_DATA(py_x);
+ y = (double *) PyArray_DATA(py_y);
+ z = (double *) PyArray_DATA(py_z);
+ data = (double *) PyArray_DATA(py_data);
+ odata = (double *) PyArray_DATA(py_output);
+ if (py_norm != NULL) {
+ norm = (double *) PyArray_DATA(py_norm);
+ }
+ /* get the total number of points */
+ n = (int) PyArray_SIZE(py_x);
+
+ /* call the actual gridder routine */
+ result = gridder3d(x, y, z, data, n, nx, ny, nz,
+ xmin, xmax, ymin, ymax, zmin, zmax, odata, norm, flags);
+
+ /* clean up */
+ Py_DECREF(py_x);
+ Py_DECREF(py_y);
+ Py_DECREF(py_z);
+ Py_DECREF(py_data);
+ Py_DECREF(py_output);
+ if (py_norm != NULL) {
+ Py_DECREF(py_norm);
+ }
+
+ return Py_BuildValue("i", &result);
}
-//-----------------------------------------------------------------------------
-int gridder3d(double *x,double *y,double *z,double *data,unsigned int n,
- unsigned int nx,unsigned int ny,unsigned int nz,
+/*---------------------------------------------------------------------------*/
+int gridder3d(double *x, double *y, double *z, double *data, unsigned int n,
+ unsigned int nx, unsigned int ny, unsigned int nz,
double xmin, double xmax, double ymin, double ymax,
double zmin, double zmax,
- double *odata,double *norm,int flags)
+ double *odata, double *norm, int flags)
{
- double *gnorm; //pointer to normalization data
- unsigned int offset; //linear offset for the grid data
- unsigned int ntot = nx*ny*nz; //total number of points on the grid
- unsigned int i; //loop index variable
-
-
- //compute step width for the grid
- double dx = delta(xmin,xmax,nx);
- double dy = delta(ymin,ymax,ny);
- double dz = delta(zmin,zmax,nz);
-
- /*initialize data if requested*/
- if(!(flags&NO_DATA_INIT)) set_array(odata,ntot,0.);
-
- /*check if normalization array is passed*/
- if(norm==NULL)
- {
- gnorm = malloc(sizeof(double)*ntot);
- if(gnorm==NULL)
- {
- fprintf(stderr,"XU.Gridder3D(c): Cannot allocate memory for normalization buffer!\n");
- return(-1);
+ double *gnorm; /* pointer to normalization data */
+ unsigned int offset; /* linear offset for the grid data */
+ unsigned int ntot = nx * ny * nz; /* total number of points on the grid */
+ unsigned int i; /* loop index variable */
+ unsigned int noutofbounds = 0; /* number of points out of bounds */
+
+ /* compute step width for the grid */
+ double dx = delta(xmin, xmax, nx);
+ double dy = delta(ymin, ymax, ny);
+ double dz = delta(zmin, zmax, nz);
+
+ /* initialize data if requested */
+ if (!(flags & NO_DATA_INIT)) {
+ set_array(odata, ntot, 0.);
+ }
+
+ /* check if normalization array is passed */
+ if (norm == NULL) {
+ gnorm = malloc(sizeof(double) * ntot);
+ if (gnorm == NULL) {
+ fprintf(stderr, "XU.Gridder3D(c): Cannot allocate memory for "
+ "normalization buffer!\n");
+ return -1;
}
- /*initialize memory for norm*/
- set_array(gnorm,ntot,0.);
+ /* initialize memory for norm */
+ set_array(gnorm, ntot, 0.);
}
- else
+ else {
gnorm = norm;
+ }
- /*the master loop over all data points*/
- for(i=0;i<n;i++)
- {
- //check if the current point is within the bounds of the grid
- if((x[i]<xmin)||(x[i]>xmax)) continue;
- if((y[i]<ymin)||(y[i]>ymax)) continue;
- if((z[i]<zmin)||(z[i]>zmax)) continue;
-
- //compute the offset value of the current input point on the grid array
- offset = gindex(x[i],xmin,dx)*ny*nz +
- gindex(y[i],ymin,dy)*nz +
- gindex(z[i],zmin,dz);
-
- odata[offset] += data[i];
- gnorm[offset] += 1.;
+ /* the master loop over all data points */
+ for (i = 0; i < n; i++) {
+ if (!isnan(data[i])) {
+ /* check if the current point is within the bounds of the grid */
+ if ((x[i] < xmin) || (x[i] > xmax)) {
+ noutofbounds++;
+ continue;
+ }
+ if ((y[i] < ymin) || (y[i] > ymax)) {
+ noutofbounds++;
+ continue;
+ }
+ if ((z[i] < zmin) || (z[i] > zmax)) {
+ noutofbounds++;
+ continue;
+ }
+
+ /* compute the offset value of the current input point on the
+ * grid array */
+ offset = gindex(x[i], xmin, dx) * ny * nz +
+ gindex(y[i], ymin, dy) * nz +
+ gindex(z[i], zmin, dz);
+
+ odata[offset] += data[i];
+ gnorm[offset] += 1.;
+ }
}
- /*perform normalization*/
- if(!(flags&NO_NORMALIZATION))
- {
- for(i=0;i<ntot;i++)
- if(gnorm[i]>1.e-16) odata[i] = odata[i]/gnorm[i];
+ /* perform normalization */
+ if (!(flags & NO_NORMALIZATION)) {
+ for (i = 0; i < ntot; i++) {
+ if (gnorm[i] > 1.e-16) {
+ odata[i] = odata[i] / gnorm[i];
+ }
+ }
}
- /*free the norm buffer if it has been locally allocated*/
- if(norm==NULL) free(gnorm);
+ /* free the norm buffer if it has been locally allocated */
+ if (norm == NULL) {
+ free(gnorm);
+ }
+
+ /* warn the user in case more than half the data points where out
+ * of the gridding area */
+ if (noutofbounds > n / 2) {
+ fprintf(stdout, "XU.Gridder2D(c): more than half of the datapoints "
+ "out of the data range, consider regridding with extended "
+ "range!\n");
+ }
- return(0);
+ return 0;
}
-#undef PY_ARRAY_UNIQUE_SYMBOL
diff --git a/xrayutilities/src/gridder_utils.c b/xrayutilities/src/gridder_utils.c
index 3cade44..1b4a98d 100644
--- a/xrayutilities/src/gridder_utils.c
+++ b/xrayutilities/src/gridder_utils.c
@@ -19,67 +19,68 @@
*
******************************************************************************
*
- * created: Jun 8,2013
+ * created: Jun 8, 2013
* author: Eugen Wintersberger
*/
#include "gridder_utils.h"
-//-----------------------------------------------------------------------------
-double get_min(double *a,unsigned int n)
+/*---------------------------------------------------------------------------*/
+double get_min(double *a, unsigned int n)
{
double m = a[0];
unsigned int i;
- for(i=0;i<n;i++) {
- if(m<a[i]) {
+ for (i = 0; i < n; i++) {
+ if (m < a[i]) {
m = a[i];
}
}
- return(m);
+ return m;
}
-//-----------------------------------------------------------------------------
-double get_max(double *a,unsigned int n)
+/*---------------------------------------------------------------------------*/
+double get_max(double *a, unsigned int n)
{
- double m=a[0];
+ double m = a[0];
unsigned int i;
- for(i=0;i<n;i++) {
- if(m>a[i]) {
+ for (i = 0; i < n; i++) {
+ if (m > a[i]) {
m = a[i];
}
}
- return(m);
+ return m;
}
-//-----------------------------------------------------------------------------
-void set_array(double *a,unsigned int n,double value)
+/*---------------------------------------------------------------------------*/
+void set_array(double *a, unsigned int n, double value)
{
unsigned int i;
- for(i=0;i<n;++i) {
+ for (i = 0; i < n; ++i) {
a[i] = value;
}
}
-//-----------------------------------------------------------------------------
-double delta(double min,double max,unsigned int n)
+/*---------------------------------------------------------------------------*/
+double delta(double min, double max, unsigned int n)
{
- return fabs(max-min)/(double)(n-1);
+ return fabs(max - min) / (double) (n - 1);
}
-//-----------------------------------------------------------------------------
-unsigned int gindex(double x,double min,double d)
+/*---------------------------------------------------------------------------*/
+unsigned int gindex(double x, double min, double d)
{
- return (unsigned int)rint((x-min)/d);
+ return (unsigned int) rint((x - min) / d);
}
-//-----------------------------------------------------------------------------
+
+/*---------------------------------------------------------------------------*/
#ifdef _WIN32
double rint(double x)
{
- return x < 0.0 ? ceil(x-0.5) : floor(x+0.5);
+ return x < 0.0 ? ceil(x - 0.5) : floor(x + 0.5);
}
-#endif
\ No newline at end of file
+#endif
diff --git a/xrayutilities/src/gridder_utils.h b/xrayutilities/src/gridder_utils.h
index c2d3df0..3c3137d 100644
--- a/xrayutilities/src/gridder_utils.h
+++ b/xrayutilities/src/gridder_utils.h
@@ -19,23 +19,19 @@
*
******************************************************************************
*
- * created: Jun 8,2013
+ * created: Jun 8, 2013
* author: Eugen Wintersberger
*/
#pragma once
#include <stdlib.h>
-#include <math.h>
#include <stdio.h>
-#define PYARRAY_CHECK(array,dims,type,msg) \
- if(PyArray_NDIM(array) != dims || \
- PyArray_TYPE(array) != type) \
- {\
- PyErr_SetString(PyExc_ValueError,\
- msg); \
- return NULL; \
- }
+#include "xrayutilities.h"
+
+#ifdef _WIN32
+ double rint(double x);
+#endif
/*!
\brief find minimum
@@ -45,9 +41,9 @@ Finds the minimum in an array.
\param n number of elements
\return minimum value
*/
-double get_min(double *a,unsigned int n);
+double get_min(double *a, unsigned int n);
-//-----------------------------------------------------------------------------
+/*---------------------------------------------------------------------------*/
/*!
\brief find maximum
@@ -56,9 +52,9 @@ Finds the maximum value in an array.
\param n number of elements
\return return maximum value
*/
-double get_max(double *a,unsigned int n);
+double get_max(double *a, unsigned int n);
-//-----------------------------------------------------------------------------
+/*---------------------------------------------------------------------------*/
/*!
\brief set array values
@@ -67,9 +63,9 @@ Set all elements of an array to the same values.
\param n number of points
\param value the new element values
*/
-void set_array(double *a,unsigned int n,double value);
+void set_array(double *a, unsigned int n, double value);
-//-----------------------------------------------------------------------------
+/*---------------------------------------------------------------------------*/
/*!
\brief compute step width
@@ -79,15 +75,12 @@ Computes the stepwidth of a grid.
\param n number of steps
\return step width
*/
-double delta(double min,double max,unsigned int n);
+double delta(double min, double max, unsigned int n);
-//-----------------------------------------------------------------------------
+/*---------------------------------------------------------------------------*/
/*!
\brief compute grid index
*/
-unsigned int gindex(double x,double min,double d);
+unsigned int gindex(double x, double min, double d);
-#ifdef _WIN32
-double rint(double x);
-#endif
\ No newline at end of file
diff --git a/xrayutilities/src/qconversion.c b/xrayutilities/src/qconversion.c
index c0e2d06..aac2128 100644
--- a/xrayutilities/src/qconversion.c
+++ b/xrayutilities/src/qconversion.c
@@ -14,7 +14,7 @@
* You should have received a copy of the GNU General Public License
* along with this program; if not, see <http://www.gnu.org/licenses/>.
*
- * Copyright (C) 2010-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+ * Copyright (C) 2010-2014 Dominik Kriegner <dominik.kriegner at gmail.com>
*/
/* ######################################
@@ -25,32 +25,11 @@
* and detectors
* ######################################*/
-#include <Python.h>
-
-#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
-#define PY_ARRAY_UNIQUE_SYMBOL XU_UNIQUE_SYMBOL
-#define NO_IMPORT_ARRAY
-#include <numpy/arrayobject.h>
#include "qconversion.h"
#include <ctype.h>
#include <math.h>
-#ifdef __OPENMP__
-#include <omp.h>
-#endif
-
-#define PYARRAY_CHECK(array,dims,type,msg) \
- if(PyArray_NDIM(array) != dims || \
- PyArray_TYPE(array) != type) \
- {\
- PyErr_SetString(PyExc_ValueError,\
- msg); \
- return NULL; \
- }
-#define OMPSETNUMTHREADS(nth) \
- if(nth==0) omp_set_num_threads(omp_get_max_threads());\
- else omp_set_num_threads(nth);
/* ###################################
* matrix vector operations for
@@ -59,152 +38,166 @@
* ################################### */
INLINE void ident(double *m) {
- m[0] = 1.; m[1] = 0.; m[2] =0.;
- m[3] = 0.; m[4] = 1.; m[5] =0.;
- m[6] = 0.; m[7] = 0.; m[8] =1.;
+ m[0] = 1.; m[1] = 0.; m[2] = 0.;
+ m[3] = 0.; m[4] = 1.; m[5] = 0.;
+ m[6] = 0.; m[7] = 0.; m[8] = 1.;
}
-INLINE void sumvec(double *RESTRICT v1,double *RESTRICT v2) {
+INLINE void sumvec(double *RESTRICT v1, double *RESTRICT v2) {
unsigned int i;
- for(i=0; i<3; ++i)
+ for (i = 0; i < 3; ++i) {
v1[i] += v2[i];
+ }
}
-INLINE void diffvec(double *RESTRICT v1,double *RESTRICT v2) {
+INLINE void diffvec(double *RESTRICT v1, double *RESTRICT v2) {
unsigned int i;
- for(i=0; i<3; ++i)
+ for (i = 0; i < 3; ++i) {
v1[i] -= v2[i];
+ }
}
INLINE double norm(double *v) {
double n=0.;
unsigned int i;
- for(i=0; i<3; ++i)
- n += v[i]*v[i];
+ for (i = 0; i < 3; ++i) {
+ n += v[i] * v[i];
+ }
return sqrt(n);
}
INLINE void normalize(double *v) {
- double n=norm(v);
+ double n = norm(v);
unsigned int i;
- for(i=0; i<3; ++i)
+ for (i = 0; i < 3; ++i) {
v[i] /= n;
+ }
}
INLINE void veccopy(double *RESTRICT v1, double *RESTRICT v2) {
unsigned int i;
- for(i=0; i<3; ++i)
+ for (i = 0; i < 3; ++i) {
v1[i] = v2[i];
+ }
}
INLINE void vecmul(double *RESTRICT r, double a) {
unsigned int i;
- for(i=0; i<3; ++i)
+ for (i = 0; i < 3; ++i) {
r[i] *= a;
+ }
}
-INLINE void cross(double *RESTRICT v1, double *RESTRICT v2, double *RESTRICT r) {
- r[0] = v1[1]*v2[2] - v1[2]*v2[1];
- r[1] = -v1[0]*v2[2] + v1[2]*v2[0];
- r[2] = v1[0]*v2[1] - v1[1]*v2[0];
+INLINE void cross(double *RESTRICT v1, double *RESTRICT v2,
+ double *RESTRICT r) {
+ r[0] = v1[1] * v2[2] - v1[2] * v2[1];
+ r[1] = -v1[0] * v2[2] + v1[2] * v2[0];
+ r[2] = v1[0] * v2[1] - v1[1] * v2[0];
}
-INLINE void vecmatcross(double *RESTRICT v, double *RESTRICT m, double *RESTRICT mr) {
+INLINE void vecmatcross(double *RESTRICT v, double *RESTRICT m,
+ double *RESTRICT mr) {
unsigned int i;
- for (i=0; i<9; i=i+3) {
- mr[0+i] = v[1]*m[2+i] - v[2]*m[1+i];
- mr[1+i] = -v[0]*m[2+i] + v[2]*m[0+i];
- mr[2+i] = v[0]*m[1+i] - v[1]*m[0+i];
+ for (i = 0; i < 9; i = i + 3) {
+ mr[0 + i] = v[1] * m[2 + i] - v[2] * m[1 + i];
+ mr[1 + i] = -v[0] * m[2 + i] + v[2] * m[0 + i];
+ mr[2 + i] = v[0] * m[1 + i] - v[1] * m[0 + i];
}
}
INLINE void matmulc(double *RESTRICT m, double c) {
unsigned int i;
- for (i=0; i<9; i=i+1) {
+ for (i = 0; i < 9; i = i + 1) {
m[i] *= c;
}
}
-INLINE void matvec(double *RESTRICT m, double *RESTRICT v, double *RESTRICT r) {
- r[0] = m[0]*v[0] + m[1]*v[1] + m[2]*v[2];
- r[1] = m[3]*v[0] + m[4]*v[1] + m[5]*v[2];
- r[2] = m[6]*v[0] + m[7]*v[1] + m[8]*v[2];
+INLINE void matvec(double *RESTRICT m, double *RESTRICT v,
+ double *RESTRICT r) {
+ r[0] = m[0] * v[0] + m[1] * v[1] + m[2] * v[2];
+ r[1] = m[3] * v[0] + m[4] * v[1] + m[5] * v[2];
+ r[2] = m[6] * v[0] + m[7] * v[1] + m[8] * v[2];
}
INLINE void matmul(double *RESTRICT m1, double *RESTRICT m2) {
- double a,b,c;
-
+ double a, b, c;
unsigned int i;
- for(i=0; i<9; i=i+3) {
- a = m1[i]*m2[0] + m1[i+1]*m2[3] + m1[i+2]*m2[6];
- b = m1[i]*m2[1] + m1[i+1]*m2[4] + m1[i+2]*m2[7];
- c = m1[i]*m2[2] + m1[i+1]*m2[5] + m1[i+2]*m2[8];
+ for (i = 0; i < 9; i = i + 3) {
+ a = m1[i] * m2[0] + m1[i + 1] * m2[3] + m1[i + 2] * m2[6];
+ b = m1[i] * m2[1] + m1[i + 1] * m2[4] + m1[i + 2] * m2[7];
+ c = m1[i] * m2[2] + m1[i + 1] * m2[5] + m1[i + 2] * m2[8];
m1[i] = a;
- m1[i+1] = b;
- m1[i+2] = c;
+ m1[i + 1] = b;
+ m1[i + 2] = c;
}
}
-INLINE void tensorprod(double *RESTRICT v1, double *RESTRICT v2, double *RESTRICT m) {
- unsigned int i,j;
- for(i=0; i<3; i=i+1) {
- for(j=0; j<3; j=j+1) {
- m[i*3+j] = v1[i]*v2[j];
+INLINE void tensorprod(double *RESTRICT v1, double *RESTRICT v2,
+ double *RESTRICT m) {
+ unsigned int i, j;
+ for (i = 0; i < 3; i = i + 1) {
+ for (j = 0; j < 3; j = j + 1) {
+ m[i * 3 + j] = v1[i] * v2[j];
}
}
}
-INLINE void summat(double *RESTRICT m1,double *RESTRICT m2) {
+INLINE void summat(double *RESTRICT m1, double *RESTRICT m2) {
unsigned int i;
- for(i=0; i<9; ++i)
+ for (i = 0; i < 9; ++i) {
m1[i] += m2[i];
+ }
}
-INLINE void diffmat(double *RESTRICT m1,double *RESTRICT m2) {
+INLINE void diffmat(double *RESTRICT m1, double *RESTRICT m2) {
unsigned int i;
- for(i=0; i<9; ++i)
+ for (i = 0; i < 9; ++i) {
m1[i] -= m2[i];
+ }
}
INLINE void inversemat(double *RESTRICT m, double *RESTRICT i) {
double det;
- double h1,h2,h3,h4,h5,h6;
+ double h1, h2, h3, h4, h5, h6;
unsigned int j;
- h1 = m[4]*m[8]; // m11*m22
- h2 = m[5]*m[6]; // m12*m20
- h3 = m[3]*m[7]; // m10*m21
- h4 = m[4]*m[6]; // m11*m20
- h5 = m[3]*m[8]; // m10*m22
- h6 = m[5]*m[7]; // m12*m21
- det = m[0]*h1 + m[1]*h2 + m[2]*h3 - m[2]*h4 - m[1]*h5 - m[0]*h6;
+ h1 = m[4] * m[8]; /* m11*m22 */
+ h2 = m[5] * m[6]; /* m12*m20 */
+ h3 = m[3] * m[7]; /* m10*m21 */
+ h4 = m[4] * m[6]; /* m11*m20 */
+ h5 = m[3] * m[8]; /* m10*m22 */
+ h6 = m[5] * m[7]; /* m12*m21 */
+ det = m[0] * h1 + m[1] * h2 + m[2] * h3 - \
+ m[2] * h4 - m[1] * h5 - m[0] * h6;
i[0] = (h1 - h6);
- i[1] = (m[2]*m[7] - m[1]*m[8]);
- i[2] = (m[1]*m[5] - m[2]*m[4]);
+ i[1] = (m[2] * m[7] - m[1] * m[8]);
+ i[2] = (m[1] * m[5] - m[2] * m[4]);
i[3] = (h2 - h5);
- i[4] = (m[0]*m[8] - m[2]*m[6]);
- i[5] = (m[2]*m[3] - m[0]*m[5]);
+ i[4] = (m[0] * m[8] - m[2] * m[6]);
+ i[5] = (m[2] * m[3] - m[0] * m[5]);
i[6] = (h3 - h4);
- i[7] = (m[1]*m[6] - m[0]*m[7]);
- i[8] = (m[0]*m[4] - m[1]*m[3]);
+ i[7] = (m[1] * m[6] - m[0] * m[7]);
+ i[8] = (m[0] * m[4] - m[1] * m[3]);
- for(j=0; j<9; ++j)
+ for (j = 0; j < 9; ++j) {
i[j] /= det;
+ }
}
INLINE double determinant(double *RESTRICT m) {
- double h1,h2,h3,h4,h5,h6;
- double det=0;
-
- h1 = m[4]*m[8]; // m11*m22
- h2 = m[5]*m[6]; // m12*m20
- h3 = m[3]*m[7]; // m10*m21
- h4 = m[4]*m[6]; // m11*m20
- h5 = m[3]*m[8]; // m10*m22
- h6 = m[5]*m[7]; // m12*m21
-
- det = m[0]*h1 + m[1]*h2 + m[2]*h3 - m[2]*h4 - m[1]*h5 - m[0]*h6;
+ double h1, h2, h3, h4, h5, h6;
+ double det = 0;
+
+ h1 = m[4] * m[8]; /* m11*m22 */
+ h2 = m[5] * m[6]; /* m12*m20 */
+ h3 = m[3] * m[7]; /* m10*m21 */
+ h4 = m[4] * m[6]; /* m11*m20 */
+ h5 = m[3] * m[8]; /* m10*m22 */
+ h6 = m[5] * m[7]; /* m12*m21 */
+
+ det = m[0] * h1 + m[1] * h2 + m[2] * h3 - \
+ m[2] * h4 - m[1] * h5 - m[0] * h6;
return det;
}
@@ -219,43 +212,43 @@ INLINE double determinant(double *RESTRICT m) {
# supplied
################################################*/
-INLINE void rotation_xp(double a,double *mat){
- double sa=sin(a), ca=cos(a);
+INLINE void rotation_xp(double a, double *mat){
+ double sa = sin(a), ca = cos(a);
mat[0] = 1.; mat[1] = 0.; mat[2] = 0.;
mat[3] = 0.; mat[4] = ca; mat[5] = -sa;
mat[6] = 0.; mat[7] = sa; mat[8] = ca;
}
-INLINE void rotation_xm(double a,double *mat){
- double sa=sin(a), ca=cos(a);
+INLINE void rotation_xm(double a, double *mat){
+ double sa = sin(a), ca = cos(a);
mat[0] = 1.; mat[1] = 0.; mat[2] = 0.;
mat[3] = 0.; mat[4] = ca; mat[5] = sa;
mat[6] = 0.; mat[7] = -sa; mat[8] = ca;
}
-INLINE void rotation_yp(double a,double *mat){
- double sa=sin(a), ca=cos(a);
+INLINE void rotation_yp(double a, double *mat){
+ double sa = sin(a), ca = cos(a);
mat[0] = ca; mat[1] = 0.; mat[2] = sa;
mat[3] = 0.; mat[4] = 1.; mat[5] = 0.;
mat[6] = -sa; mat[7] = 0.; mat[8] = ca;
}
-INLINE void rotation_ym(double a,double *mat){
- double sa=sin(a), ca=cos(a);
+INLINE void rotation_ym(double a, double *mat){
+ double sa = sin(a), ca = cos(a);
mat[0] = ca; mat[1] = 0.; mat[2] = -sa;
mat[3] = 0.; mat[4] = 1.; mat[5] = 0.;
mat[6] = sa; mat[7] = 0.; mat[8] = ca;
}
-INLINE void rotation_zp(double a,double *mat){
- double sa=sin(a), ca=cos(a);
+INLINE void rotation_zp(double a, double *mat){
+ double sa = sin(a), ca = cos(a);
mat[0] = ca; mat[1] = -sa; mat[2] = 0.;
mat[3] = sa; mat[4] = ca; mat[5] = 0.;
mat[6] = 0.; mat[7] = 0.; mat[8] = 1.;
}
-INLINE void rotation_zm(double a,double *mat){
- double sa=sin(a), ca=cos(a);
+INLINE void rotation_zm(double a, double *mat){
+ double sa = sin(a), ca = cos(a);
mat[0] = ca; mat[1] = sa; mat[2] = 0.;
mat[3] = -sa; mat[4] = ca; mat[5] = 0.;
mat[6] = 0.; mat[7] = 0.; mat[8] = 1.;
@@ -264,29 +257,29 @@ INLINE void rotation_zm(double a,double *mat){
INLINE void rotation_kappa(double a, double *mat){
double e[3];
e[0] = mat[0]; e[1] = mat[1]; e[2] = mat[2];
- rotation_arb(a,e,mat);
+ rotation_arb(a, e, mat);
}
-INLINE void rotation_arb(double a,double *RESTRICT e,double *RESTRICT mat) {
- double sa = sin(a), ca=cos(a);
- double mtemp[9],mtemp2[9];
+INLINE void rotation_arb(double a, double *RESTRICT e, double *RESTRICT mat) {
+ double sa = sin(a), ca = cos(a);
+ double mtemp[9], mtemp2[9];
/* e must be normalized */
/* ca*(ident(3) - vec(e) o vec(e))*/
ident(mat);
- tensorprod(e,e,mtemp);
- diffmat(mat,mtemp);
- matmulc(mat,ca);
+ tensorprod(e, e, mtemp);
+ diffmat(mat, mtemp);
+ matmulc(mat, ca);
- /* tensorprod(vec(e),vec(e)) */
- summat(mat,mtemp);
+ /* tensorprod(vec(e), vec(e)) */
+ summat(mat, mtemp);
/* sa*(vec(e) cross ident(3)) */
ident(mtemp2);
- vecmatcross(e,mtemp2,mtemp);
- matmulc(mtemp,sa);
- summat(mat,mtemp);
+ vecmatcross(e, mtemp2, mtemp);
+ matmulc(mtemp, sa);
+ summat(mat, mtemp);
}
@@ -296,19 +289,20 @@ INLINE void rotation_arb(double a,double *RESTRICT e,double *RESTRICT mat) {
int print_matrix(double *m) {
unsigned int i;
- for(i=0;i<9;i+=3) {
- printf("%8.5g %8.5g %8.5g\n",m[i],m[i+1],m[i+2]);
+ for (i = 0; i < 9; i += 3) {
+ printf("%8.5g %8.5g %8.5g\n", m[i], m[i + 1], m[i + 2]);
}
printf("\n");
return 0;
}
int print_vector(double *m) {
- printf("\n%8.5g %8.5g %8.5g\n",m[0],m[1],m[2]);
+ printf("\n%8.5g %8.5g %8.5g\n", m[0], m[1], m[2]);
return 0;
}
-int determine_detector_pixel(double *rpixel,char *dir, double dpixel, double *r_i, double tilt) {
+int determine_detector_pixel(double *rpixel, char *dir, double dpixel,
+ double *r_i, double tilt) {
/* determine the direction of linear direction or one of the directions
* of an area detector.
* the function returns the vector containing the distance from one to
@@ -323,12 +317,13 @@ int determine_detector_pixel(double *rpixel,char *dir, double dpixel, double *r_
double tiltaxis[3], tiltmat[9];
unsigned int i;
- for(i=0; i<3; ++i)
+ for (i = 0; i < 3; ++i) {
rpixel[i] = 0.;
+ }
- switch(tolower(dir[0])) {
+ switch (tolower(dir[0])) {
case 'x':
- switch(dir[1]) {
+ switch (dir[1]) {
case '+':
rpixel[0] = dpixel;
break;
@@ -336,12 +331,14 @@ int determine_detector_pixel(double *rpixel,char *dir, double dpixel, double *r_
rpixel[0] = -dpixel;
break;
default:
- PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): detector determination: no valid direction sign given");
+ PyErr_SetString(PyExc_ValueError,
+ "XU.Qconversion(c): detector determination: no valid "
+ "direction sign given");
return 1;
}
break;
case 'y':
- switch(dir[1]) {
+ switch (dir[1]) {
case '+':
rpixel[1] = dpixel;
break;
@@ -349,12 +346,14 @@ int determine_detector_pixel(double *rpixel,char *dir, double dpixel, double *r_
rpixel[1] = -dpixel;
break;
default:
- PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): detector determination: no valid direction sign given");
+ PyErr_SetString(PyExc_ValueError,
+ "XU.Qconversion(c): detector determination: no valid "
+ "direction sign given");
return 1;
}
break;
case 'z':
- switch(dir[1]) {
+ switch (dir[1]) {
case '+':
rpixel[2] = dpixel;
break;
@@ -362,40 +361,47 @@ int determine_detector_pixel(double *rpixel,char *dir, double dpixel, double *r_
rpixel[2] = -dpixel;
break;
default:
- PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): detector determination: no valid direction sign given");
+ PyErr_SetString(PyExc_ValueError,
+ "XU.Qconversion(c): detector determination: no valid "
+ "direction sign given");
return 1;
}
break;
default:
- PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): detector determination: no valid direction direction given");
+ PyErr_SetString(PyExc_ValueError,
+ "XU.Qconversion(c): detector determination: no valid "
+ "direction direction given");
return 2;
}
/* include possible tilt of detector axis with respect to its direction */
- cross(r_i,rpixel,tiltaxis);
+ cross(r_i, rpixel, tiltaxis);
normalize(tiltaxis);
- //print_vector(tiltaxis);
+ /* check if there is a problem with the tiltaxis */
+ for (i = 0; i < 3; ++i) {
+ if (isnan(tiltaxis[i])) {
+ memset(tiltaxis, 0, sizeof(tiltaxis));
+ }
+ }
/* create needed rotation matrix */
- rotation_arb(tilt,tiltaxis,tiltmat);
- //print_matrix(tiltmat);
+ rotation_arb(tilt, tiltaxis, tiltmat);
/* rotate rpixel */
- matvec(tiltmat,rpixel,tiltaxis);
- //print_vector(rpixel);
- veccopy(rpixel,tiltaxis);
- //print_vector(rpixel);
+ matvec(tiltmat, rpixel, tiltaxis);
+ veccopy(rpixel, tiltaxis);
return 0;
}
-int determine_axes_directions(fp_rot *fp_circles,char *stringAxis,int n) {
+int determine_axes_directions(fp_rot *fp_circles, char *stringAxis,
+ unsigned int n) {
/* feed the function pointer array with the correct
* rotation matrix generating functions
* */
unsigned int i;
- for(i=0; i<n; ++i) {
- switch(tolower(stringAxis[2*i])) {
+ for (i = 0; i < n; ++i) {
+ switch (tolower(stringAxis[2 * i])) {
case 'x':
- switch(stringAxis[2*i+1]) {
+ switch (stringAxis[2 * i + 1]) {
case '+':
fp_circles[i] = &rotation_xp;
break;
@@ -403,12 +409,14 @@ int determine_axes_directions(fp_rot *fp_circles,char *stringAxis,int n) {
fp_circles[i] = &rotation_xm;
break;
default:
- PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): axis determination: no valid rotation sense given");
+ PyErr_SetString(PyExc_ValueError,
+ "XU.Qconversion(c): axis determination: no valid "
+ "rotation sense given");
return 1;
}
break;
case 'y':
- switch(stringAxis[2*i+1]) {
+ switch (stringAxis[2 * i + 1]) {
case '+':
fp_circles[i] = &rotation_yp;
break;
@@ -416,12 +424,14 @@ int determine_axes_directions(fp_rot *fp_circles,char *stringAxis,int n) {
fp_circles[i] = &rotation_ym;
break;
default:
- PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): axis determination: no valid rotation sense given");
+ PyErr_SetString(PyExc_ValueError,
+ "XU.Qconversion(c): axis determination: no valid "
+ "rotation sense given");
return 1;
}
break;
case 'z':
- switch(stringAxis[2*i+1]) {
+ switch(stringAxis[2 * i + 1]) {
case '+':
fp_circles[i] = &rotation_zp;
break;
@@ -429,7 +439,9 @@ int determine_axes_directions(fp_rot *fp_circles,char *stringAxis,int n) {
fp_circles[i] = &rotation_zm;
break;
default:
- PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): axis determination: no valid rotation sense given");
+ PyErr_SetString(PyExc_ValueError,
+ "XU.Qconversion(c): axis determination: no valid "
+ "rotation sense given");
return 1;
}
break;
@@ -437,7 +449,9 @@ int determine_axes_directions(fp_rot *fp_circles,char *stringAxis,int n) {
fp_circles[i] = &rotation_kappa;
break;
default:
- PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): axis determination: no valid axis direction given");
+ PyErr_SetString(PyExc_ValueError,
+ "XU.Qconversion(c): axis determination: no valid axis "
+ "direction given");
return 2;
}
}
@@ -456,66 +470,84 @@ PyObject* ang2q_conversion(PyObject *self, PyObject *args)
*
* Parameters
* ----------
- * sampleAngles .. angular positions of the sample goniometer (Npoints,Ns)
- * detectorAngles. angular positions of the detector goniometer (Npoints,Nd)
- * ri ............ direction of primary beam (length irrelevant) (angles zero)
+ * sampleAngles .. angular positions of the sample goniometer
+ * (Npoints, Ns)
+ * detectorAngles. angular positions of the detector goniometer
+ * (Npoints, Nd)
+ * ri ............ direction of primary beam (length irrelevant)
+ * (angles zero)
* sampleAxis .... string with sample axis directions
* detectorAxis .. string with detector axis directions
* kappadir ...... rotation axis of a possible kappa circle
- * UB ............ orientation matrix and reciprocal space conversion of investigated crystal (3,3)
+ * UB ............ orientation matrix and reciprocal space conversion of
+ * investigated crystal (3, 3)
* lambda ........ wavelength of the used x-rays (Angstreom)
- * nthreads ...... number of threads to use in parallel section of the code
+ * nthreads ...... number of threads to use in parallel section of the
+ * code
*
* Returns
* -------
- * qpos .......... momentum transfer (Npoints,3)
+ * qpos .......... momentum transfer (Npoints, 3)
*
* */
{
- double mtemp[9],mtemp2[9], ms[9], md[9]; //matrices
- double local_ri[3]; // copy of primary beam direction
- int i,j; // needed indices
- int Ns,Nd; // number of sample and detector circles
- int Npoints; // number of angular positions
- unsigned int nthreads; // number of threads to use
- double lambda; // x-ray wavelength
- char *sampleAxis,*detectorAxis; // string with sample and detector axis
- double *sampleAngles,*detectorAngles, *ri, *kappadir, *UB, *qpos; // c-arrays for further usage
+ double mtemp[9], mtemp2[9], ms[9], md[9]; /* matrices */
+ double local_ri[3]; /* copy of primary beam direction */
+ int i, j; /* needed indices */
+ int Ns, Nd; /* number of sample and detector circles */
+ int Npoints; /* number of angular positions */
+ unsigned int nthreads; /* number of threads to use */
+ double lambda; /* x-ray wavelength */
+ char *sampleAxis, *detectorAxis; /* str with sample and detector axis */
+ /* c-array pointers for further usage */
+ double *sampleAngles, *detectorAngles, *ri, *kappadir, *UB, *qpos;
npy_intp nout[2];
- // arrays with function pointers to rotation matrix functions
+ /* arrays with function pointers to rotation matrix functions */
fp_rot *sampleRotation;
fp_rot *detectorRotation;
- PyArrayObject *sampleAnglesArr=NULL, *detectorAnglesArr=NULL, *riArr=NULL, *kappadirArr=NULL,
- *UBArr=NULL, *qposArr=NULL; // numpy arrays
-
- // Python argument conversion code
- if (!PyArg_ParseTuple(args, "O!O!O!ssO!O!dI",&PyArray_Type, &sampleAnglesArr,
- &PyArray_Type, &detectorAnglesArr,
- &PyArray_Type, &riArr,
- &sampleAxis, &detectorAxis,
- &PyArray_Type, &kappadirArr,
- &PyArray_Type, &UBArr,
- &lambda, &nthreads)) {
+ PyArrayObject *sampleAnglesArr=NULL, *detectorAnglesArr=NULL,
+ *riArr=NULL, *kappadirArr=NULL,
+ *UBArr=NULL, *qposArr=NULL; /* numpy arrays */
+
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!O!O!ssO!O!dI",
+ &PyArray_Type, &sampleAnglesArr,
+ &PyArray_Type, &detectorAnglesArr,
+ &PyArray_Type, &riArr,
+ &sampleAxis, &detectorAxis,
+ &PyArray_Type, &kappadirArr,
+ &PyArray_Type, &UBArr,
+ &lambda, &nthreads)) {
return NULL;
}
- // check Python array dimensions and types
- PYARRAY_CHECK(sampleAnglesArr,2,NPY_DOUBLE,"sampleAngles must be a 2D double array");
- PYARRAY_CHECK(detectorAnglesArr,2,NPY_DOUBLE,"detectorAngles must be a 2D double array");
- PYARRAY_CHECK(riArr,1,NPY_DOUBLE,"r_i must be a 1D double array");
- if (PyArray_SIZE(riArr) != 3) { PyErr_SetString(PyExc_ValueError,"r_i needs to be of length 3");
- return NULL; }
- PYARRAY_CHECK(kappadirArr,1,NPY_DOUBLE,"kappa_dir must be a 1D double array");
- if (PyArray_SIZE(kappadirArr) != 3) { PyErr_SetString(PyExc_ValueError,"kappa_dir needs to be of length 3");
- return NULL; }
- PYARRAY_CHECK(UBArr,2,NPY_DOUBLE,"UB must be a 2D double array");
+ /* check Python array dimensions and types */
+ PYARRAY_CHECK(sampleAnglesArr, 2, NPY_DOUBLE,
+ "sampleAngles must be a 2D double array");
+ PYARRAY_CHECK(detectorAnglesArr, 2, NPY_DOUBLE,
+ "detectorAngles must be a 2D double array");
+ PYARRAY_CHECK(riArr, 1, NPY_DOUBLE,
+ "r_i must be a 1D double array");
+ if (PyArray_SIZE(riArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "r_i needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(kappadirArr, 1, NPY_DOUBLE,
+ "kappa_dir must be a 1D double array");
+ if (PyArray_SIZE(kappadirArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "kappa_dir needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(UBArr, 2, NPY_DOUBLE, "UB must be a 2D double array");
if (PyArray_DIMS(UBArr)[0] != 3 || PyArray_DIMS(UBArr)[1] != 3) {
- PyErr_SetString(PyExc_ValueError,"UB must be of shape (3,3)"); return NULL; }
+ PyErr_SetString(PyExc_ValueError, "UB must be of shape (3, 3)");
+ return NULL;
+ }
- Npoints = PyArray_DIMS(sampleAnglesArr)[0];
- Ns = PyArray_DIMS(sampleAnglesArr)[1];
- Nd = PyArray_DIMS(detectorAnglesArr)[1];
+ Npoints = (int) PyArray_DIMS(sampleAnglesArr)[0];
+ Ns = (int) PyArray_DIMS(sampleAnglesArr)[1];
+ Nd = (int) PyArray_DIMS(detectorAnglesArr)[1];
sampleAngles = (double *) PyArray_DATA(sampleAnglesArr);
detectorAngles = (double *) PyArray_DATA(detectorAnglesArr);
@@ -523,67 +555,267 @@ PyObject* ang2q_conversion(PyObject *self, PyObject *args)
kappadir = (double *) PyArray_DATA(kappadirArr);
UB = (double *) PyArray_DATA(UBArr);
- // create output ndarray
+ /* create output ndarray */
nout[0] = Npoints;
nout[1] = 3;
qposArr = (PyArrayObject *) PyArray_SimpleNew(2, nout, NPY_DOUBLE);
qpos = (double *) PyArray_DATA(qposArr);
#ifdef __OPENMP__
- //set openmp thread numbers dynamically
+ /* set openmp thread numbers dynamically */
OMPSETNUMTHREADS(nthreads);
#endif
- // arrays with function pointers to rotation matrix functions
- sampleRotation = (fp_rot*) malloc(Ns*sizeof(fp_rot));
- detectorRotation = (fp_rot*) malloc(Nd*sizeof(fp_rot));
+ /* arrays with function pointers to rotation matrix functions */
+ sampleRotation = (fp_rot*) malloc(Ns * sizeof(fp_rot));
+ detectorRotation = (fp_rot*) malloc(Nd * sizeof(fp_rot));
- // determine axes directions
- if(determine_axes_directions(sampleRotation,sampleAxis,Ns) != 0) { return NULL; }
- if(determine_axes_directions(detectorRotation,detectorAxis,Nd) != 0) { return NULL; }
+ /* determine axes directions */
+ if (determine_axes_directions(sampleRotation, sampleAxis, Ns) != 0) {
+ return NULL;
+ }
+ if (determine_axes_directions(detectorRotation, detectorAxis, Nd) != 0) {
+ return NULL;
+ }
- // give ri correct length
- veccopy(local_ri,ri);
+ /* give ri correct length */
+ veccopy(local_ri, ri);
normalize(local_ri);
- vecmul(local_ri,M_2PI/lambda);
+ vecmul(local_ri, M_2PI / lambda); /* defines k_i */
- //debug
- //print_matrix(UB);
+ /* debug
+ * print_matrix(UB); */
- // calculate rotation matices and perform rotations
+ /* calculate rotation matices and perform rotations */
#pragma omp parallel for default(shared) \
- private(i,j,mtemp,mtemp2,ms,md) \
+ private(i, j, mtemp, mtemp2, ms, md) \
schedule(static)
- for(i=0; i<Npoints; ++i) {
- // determine sample rotations
+ for (i = 0; i < Npoints; ++i) {
+ /* determine sample rotations */
ident(mtemp);
- for(j=0; j<Ns; ++j) {
- // load kappa direction into matrix (just needed for kappa goniometer)
- mtemp2[0] = kappadir[0]; mtemp2[1] = kappadir[1]; mtemp2[2] = kappadir[2];
- sampleRotation[j](sampleAngles[Ns*i+j],mtemp2);
- matmul(mtemp,mtemp2);
+ for (j = 0; j < Ns; ++j) {
+ /* load kappa direction into matrix
+ * (just needed for kappa goniometer) */
+ mtemp2[0] = kappadir[0];
+ mtemp2[1] = kappadir[1];
+ mtemp2[2] = kappadir[2];
+ sampleRotation[j](sampleAngles[Ns * i + j], mtemp2);
+ matmul(mtemp, mtemp2);
}
- // apply rotation of orientation matrix
- matmul(mtemp,UB);
- // determine inverse matrix
- inversemat(mtemp,ms);
+ /* apply rotation of orientation matrix */
+ matmul(mtemp, UB);
+ /* determine inverse matrix */
+ inversemat(mtemp, ms);
- // determine detector rotations
+ /* determine detector rotations */
ident(md);
- for (j=0; j<Nd; ++j) {
- detectorRotation[j](detectorAngles[Nd*i+j],mtemp);
- matmul(md,mtemp);
+ for (j = 0; j < Nd; ++j) {
+ detectorRotation[j](detectorAngles[Nd * i + j], mtemp);
+ matmul(md, mtemp);
}
ident(mtemp);
- diffmat(md,mtemp);
+ diffmat(md, mtemp);
+
+ matmul(ms, md);
+ /* ms contains now the rotation matrix to determine
+ * the momentum transfer.
+ * calculate the momentum transfer */
+ matvec(ms, local_ri, &qpos[3 * i]);
+ }
+
+ /* clean up */
+ Py_DECREF(sampleAnglesArr);
+ Py_DECREF(detectorAnglesArr);
+ Py_DECREF(riArr);
+ Py_DECREF(kappadirArr);
+ Py_DECREF(UBArr);
+
+ /* return output array */
+ return PyArray_Return(qposArr);
+}
+
+PyObject* ang2q_conversion_sd(PyObject *self, PyObject *args)
+ /* conversion of Npoints of goniometer positions to reciprocal space
+ * for a setup with point detector including the effect of a sample
+ * displacement error.
+ *
+ * Parameters
+ * ----------
+ * sampleAngles .. angular positions of the sample goniometer
+ * (Npoints, Ns)
+ * detectorAngles. angular positions of the detector goniometer
+ * (Npoints, Nd)
+ * ri ............ direction of primary beam (length irrelevant)
+ * (angles zero)
+ * sampleAxis .... string with sample axis directions
+ * detectorAxis .. string with detector axis directions
+ * kappadir ...... rotation axis of a possible kappa circle
+ * UB ............ orientation matrix and reciprocal space
+ * conversion of the investigated crystal (3, 3)
+ * sampledis ..... sample displacement vector in relative units of
+ * the detector distance
+ * lambda ........ wavelength of the used x-rays (Angstreom)
+ * nthreads ...... number of threads to use in parallel section of
+ * the code
+ *
+ * Returns
+ * -------
+ * qpos .......... momentum transfer (Npoints, 3)
+ *
+ * */
+{
+ double mtemp[9], mtemp2[9], ms[9], md[9]; /* matrices */
+ double local_ri[3]; /* copy of primary beam direction */
+ int i, j; /* needed indices */
+ int Ns, Nd; /* number of sample and detector circles */
+ int Npoints; /* number of angular positions */
+ unsigned int nthreads; /* number of threads to use */
+ double lambda; /* x-ray wavelength */
+ char *sampleAxis,*detectorAxis; /* string with sample and detector axis */
+ double *sampleAngles,*detectorAngles, *ri, *kappadir, *sampledis,
+ *UB, *qpos; /* c-arrays for further usage */
+ npy_intp nout[2];
+ /* arrays with function pointers to rotation matrix functions */
+ fp_rot *sampleRotation;
+ fp_rot *detectorRotation;
+
+ PyArrayObject *sampleAnglesArr=NULL, *detectorAnglesArr=NULL,
+ *riArr=NULL, *kappadirArr=NULL, *sampledisArr=NULL,
+ *UBArr=NULL, *qposArr=NULL; /* numpy arrays */
+
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!O!O!ssO!O!O!dI",
+ &PyArray_Type, &sampleAnglesArr,
+ &PyArray_Type, &detectorAnglesArr,
+ &PyArray_Type, &riArr,
+ &sampleAxis, &detectorAxis,
+ &PyArray_Type, &kappadirArr,
+ &PyArray_Type, &UBArr,
+ &PyArray_Type, &sampledisArr,
+ &lambda, &nthreads)) {
+ return NULL;
+ }
+
+ /* check Python array dimensions and types */
+ PYARRAY_CHECK(sampleAnglesArr, 2, NPY_DOUBLE,
+ "sampleAngles must be a 2D double array");
+ PYARRAY_CHECK(detectorAnglesArr, 2, NPY_DOUBLE,
+ "detectorAngles must be a 2D double array");
+ PYARRAY_CHECK(riArr, 1, NPY_DOUBLE,
+ "r_i must be a 1D double array");
+ if (PyArray_SIZE(riArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "r_i needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(sampledisArr, 1, NPY_DOUBLE,
+ "sampledis must be a 1D double array");
+ if (PyArray_SIZE(sampledisArr) != 3) {
+ PyErr_SetString(PyExc_ValueError,"sampledis needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(kappadirArr, 1, NPY_DOUBLE,
+ "kappa_dir must be a 1D double array");
+ if (PyArray_SIZE(kappadirArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "kappa_dir needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(UBArr, 2, NPY_DOUBLE, "UB must be a 2D double array");
+ if (PyArray_DIMS(UBArr)[0] != 3 || PyArray_DIMS(UBArr)[1] != 3) {
+ PyErr_SetString(PyExc_ValueError, "UB must be of shape (3, 3)");
+ return NULL;
+ }
+
+ Npoints = (int) PyArray_DIMS(sampleAnglesArr)[0];
+ Ns = (int) PyArray_DIMS(sampleAnglesArr)[1];
+ Nd = (int) PyArray_DIMS(detectorAnglesArr)[1];
+
+ sampleAngles = (double *) PyArray_DATA(sampleAnglesArr);
+ detectorAngles = (double *) PyArray_DATA(detectorAnglesArr);
+ ri = (double *) PyArray_DATA(riArr);
+ sampledis = (double *) PyArray_DATA(sampledisArr);
+ kappadir = (double *) PyArray_DATA(kappadirArr);
+ UB = (double *) PyArray_DATA(UBArr);
+
+ /* create output ndarray */
+ nout[0] = Npoints;
+ nout[1] = 3;
+ qposArr = (PyArrayObject *) PyArray_SimpleNew(2, nout, NPY_DOUBLE);
+ qpos = (double *) PyArray_DATA(qposArr);
+
+ #ifdef __OPENMP__
+ /* set openmp thread numbers dynamically */
+ OMPSETNUMTHREADS(nthreads);
+ #endif
+
+ /* arrays with function pointers to rotation matrix functions */
+ sampleRotation = (fp_rot*) malloc(Ns * sizeof(fp_rot));
+ detectorRotation = (fp_rot*) malloc(Nd * sizeof(fp_rot));
+
+ /* determine axes directions */
+ if (determine_axes_directions(sampleRotation, sampleAxis, Ns) != 0) {
+ return NULL;
+ }
+ if (determine_axes_directions(detectorRotation, detectorAxis, Nd) != 0) {
+ return NULL;
+ }
+
+ /* give ri correct length */
+ veccopy(local_ri, ri);
+ normalize(local_ri);
+
+ /* debug
+ * print_matrix(UB); */
+
+ /* calculate rotation matices and perform rotations */
+ #pragma omp parallel for default(shared) \
+ private(i, j, mtemp, mtemp2, ms, md) \
+ schedule(static)
+ for (i = 0; i < Npoints; ++i) {
+ /* determine sample rotations */
+ ident(mtemp);
+ for (j = 0; j < Ns; ++j) {
+ /* load kappa direction into matrix
+ * (just needed for kappa goniometer) */
+ mtemp2[0] = kappadir[0];
+ mtemp2[1] = kappadir[1];
+ mtemp2[2] = kappadir[2];
+ sampleRotation[j](sampleAngles[Ns * i + j], mtemp2);
+ matmul(mtemp, mtemp2);
+ }
+ /* apply rotation of orientation matrix */
+ matmul(mtemp, UB);
+ /* determine inverse matrix */
+ inversemat(mtemp, ms);
- matmul(ms,md);
- // ms contains now the rotation matrix to determine the momentum transfer
- // calculate the momentum transfer
- matvec(ms, local_ri, &qpos[3*i]);
+ /* determine detector rotations */
+ ident(md);
+ for (j = 0; j < Nd; ++j) {
+ detectorRotation[j](detectorAngles[Nd * i + j], mtemp);
+ matmul(md, mtemp);
+ }
+
+ /* consider sample displacement in kf
+ * kf = |k| * (\mat D . \hat ri - \vec rs)/||...|| */
+ matvec(md, local_ri, mtemp);
+ diffvec(mtemp, sampledis);
+ normalize(mtemp);
+ diffvec(mtemp, local_ri); /* ki/|k| - kf/|k| */
+ vecmul(mtemp, M_2PI / lambda); /*defines k_f */
+ /* mtemp now contains the momentum transfer which will be
+ * transformed to the sample q-coordinate system.
+ * calculate the momentum transfer */
+ matvec(ms, mtemp, &qpos[3 * i]);
}
- // return output array
+ /* clean up */
+ Py_DECREF(sampleAnglesArr);
+ Py_DECREF(detectorAnglesArr);
+ Py_DECREF(riArr);
+ Py_DECREF(kappadirArr);
+ Py_DECREF(UBArr);
+ Py_DECREF(sampledisArr);
+
+ /* return output array */
return PyArray_Return(qposArr);
}
@@ -594,8 +826,9 @@ PyObject* ang2q_conversion_linear(PyObject *self, PyObject *args)
*
* Parameters
* ----------
- * sampleAngles .... angular positions of the goniometer (Npoints,Ns)
- * detectorAngles .. angular positions of the detector goniometer (Npoints,Nd)
+ * sampleAngles .... angular positions of the goniometer (Npoints, Ns)
+ * detectorAngles .. angular positions of the detector goniometer
+ * (Npoints, Nd)
* rcch ............ direction + distance of center channel (angles zero)
* sampleAxis ...... string with sample axis directions
* detectorAxis .... string with detector axis directions
@@ -605,66 +838,85 @@ PyObject* ang2q_conversion_linear(PyObject *self, PyObject *args)
* roi ............. region of interest of the detector
* dir ............. direction of the detector, e.g.: "x+"
* tilt ............ tilt of the detector direction from dir
- * UB .............. orientation matrix and reciprocal space conversion of investigated crystal (3,3)
+ * UB .............. orientation matrix and reciprocal space conversion
+ * of investigated crystal (3, 3)
* lambda .......... wavelength of the used x-rays in Angstroem
- * nthreads ........ number of threads to use in parallel section of the code
+ * nthreads ........ number of threads to use in parallel section of the
+ * code
*
* Returns
* -------
- * qpos ............ momentum transfer (Npoints*Nch,3)
+ * qpos ............ momentum transfer (Npoints * Nch, 3)
* */
{
- double mtemp[9],mtemp2[9], ms[9], md[9]; //matrices
- double rd[3],rpixel[3],rcchp[3]; // detector position
- double r_i[3],rtemp[3]; //center channel direction
- int i,j,k; // needed indices
- int Ns,Nd; // number of sample and detector circles
- int Npoints; // number of angular positions
- int Nch; // number of channels in region of interest
- unsigned int nthreads; // number of threads to use
- double f,lambda,cch,dpixel,tilt; // x-ray wavelength, f=M_2PI/lambda and detector parameters
- char *sampleAxis,*detectorAxis,*dir; // string with sample and detector axis, and detector direction
- double *sampleAngles,*detectorAngles, *rcch, *kappadir, *UB, *qpos; // c-arrays for further usage
- int *roi; // region of interest integer array
+ double mtemp[9], mtemp2[9], ms[9], md[9]; /* matrices */
+ double rd[3], rpixel[3], rcchp[3]; /* detector position */
+ double r_i[3], rtemp[3]; /* center channel direction */
+ int i, j, k; /* needed indices */
+ int Ns, Nd; /* number of sample and detector circles */
+ int Npoints; /* number of angular positions */
+ int Nch; /* number of channels in region of interest */
+ unsigned int nthreads; /* number of threads to use */
+ double f, lambda, cch, dpixel, tilt; /* x-ray wavelength, f=M_2PI/lambda
+ * and detector parameters */
+ char *sampleAxis, *detectorAxis, *dir; /* string with sample and
+ * detector axis, and detector
+ * direction */
+ double *sampleAngles, *detectorAngles, *rcch, *kappadir, *UB, *qpos;
+ int *roi; /* region of interest integer array */
npy_intp nout[2];
fp_rot *sampleRotation;
fp_rot *detectorRotation;
- PyArrayObject *sampleAnglesArr=NULL, *detectorAnglesArr=NULL, *rcchArr=NULL,
- *kappadirArr=NULL, *roiArr=NULL, *UBArr=NULL, *qposArr=NULL; // numpy arrays
-
- // Python argument conversion code
- if (!PyArg_ParseTuple(args, "O!O!O!ssO!ddO!sdO!dI",&PyArray_Type, &sampleAnglesArr,
- &PyArray_Type, &detectorAnglesArr,
- &PyArray_Type, &rcchArr,
- &sampleAxis, &detectorAxis,
- &PyArray_Type, &kappadirArr,
- &cch, &dpixel, &PyArray_Type, &roiArr,
- &dir, &tilt,
- &PyArray_Type, &UBArr,
- &lambda, &nthreads)) {
+ PyArrayObject *sampleAnglesArr = NULL, *detectorAnglesArr = NULL,
+ *rcchArr = NULL, *kappadirArr = NULL, *roiArr = NULL,
+ *UBArr = NULL, *qposArr = NULL; /* numpy arrays */
+
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!O!O!ssO!ddO!sdO!dI",
+ &PyArray_Type, &sampleAnglesArr,
+ &PyArray_Type, &detectorAnglesArr,
+ &PyArray_Type, &rcchArr,
+ &sampleAxis, &detectorAxis,
+ &PyArray_Type, &kappadirArr,
+ &cch, &dpixel, &PyArray_Type, &roiArr,
+ &dir, &tilt,
+ &PyArray_Type, &UBArr,
+ &lambda, &nthreads)) {
return NULL;
}
- // check Python array dimensions and types
- PYARRAY_CHECK(sampleAnglesArr,2,NPY_DOUBLE,"sampleAngles must be a 2D double array");
- PYARRAY_CHECK(detectorAnglesArr,2,NPY_DOUBLE,"detectorAngles must be a 2D double array");
- PYARRAY_CHECK(rcchArr,1,NPY_DOUBLE,"rcch must be a 1D double array");
- if (PyArray_SIZE(rcchArr) != 3) { PyErr_SetString(PyExc_ValueError,"rcch needs to be of length 3");
- return NULL; }
- PYARRAY_CHECK(kappadirArr,1,NPY_DOUBLE,"kappa_dir must be a 1D double array");
- if (PyArray_SIZE(kappadirArr) != 3) { PyErr_SetString(PyExc_ValueError,"kappa_dir needs to be of length 3");
- return NULL; }
- PYARRAY_CHECK(UBArr,2,NPY_DOUBLE,"UB must be a 2D double array");
+ /* check Python array dimensions and types */
+ PYARRAY_CHECK(sampleAnglesArr, 2, NPY_DOUBLE,
+ "sampleAngles must be a 2D double array");
+ PYARRAY_CHECK(detectorAnglesArr, 2, NPY_DOUBLE,
+ "detectorAngles must be a 2D double array");
+ PYARRAY_CHECK(rcchArr, 1, NPY_DOUBLE,
+ "rcch must be a 1D double array");
+ if (PyArray_SIZE(rcchArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "rcch needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(kappadirArr, 1, NPY_DOUBLE,
+ "kappa_dir must be a 1D double array");
+ if (PyArray_SIZE(kappadirArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "kappa_dir needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(UBArr, 2, NPY_DOUBLE, "UB must be a 2D double array");
if (PyArray_DIMS(UBArr)[0] != 3 || PyArray_DIMS(UBArr)[1] != 3) {
- PyErr_SetString(PyExc_ValueError,"UB must be of shape (3,3)"); return NULL; }
- PYARRAY_CHECK(roiArr,1,NPY_INT32,"roi must be a 1D int array");
+ PyErr_SetString(PyExc_ValueError, "UB must be of shape (3, 3)");
+ return NULL;
+ }
+ PYARRAY_CHECK(roiArr, 1, NPY_INT32, "roi must be a 1D int array");
if (PyArray_SIZE(roiArr) != 2) {
- PyErr_SetString(PyExc_ValueError,"roi must be of length 2"); return NULL; }
+ PyErr_SetString(PyExc_ValueError, "roi must be of length 2");
+ return NULL;
+ }
- Npoints = PyArray_DIMS(sampleAnglesArr)[0];
- Ns = PyArray_DIMS(sampleAnglesArr)[1];
- Nd = PyArray_DIMS(detectorAnglesArr)[1];
+ Npoints = (int) PyArray_DIMS(sampleAnglesArr)[0];
+ Ns = (int) PyArray_DIMS(sampleAnglesArr)[1];
+ Nd = (int) PyArray_DIMS(detectorAnglesArr)[1];
sampleAngles = (double *) PyArray_DATA(sampleAnglesArr);
detectorAngles = (double *) PyArray_DATA(detectorAnglesArr);
@@ -673,79 +925,319 @@ PyObject* ang2q_conversion_linear(PyObject *self, PyObject *args)
UB = (double *) PyArray_DATA(UBArr);
roi = (int *) PyArray_DATA(roiArr);
- // derived values from input parameters
- Nch = roi[1]-roi[0]; // number of channels
- f=M_2PI/lambda;
+ /* derived values from input parameters */
+ Nch = roi[1] - roi[0]; /* number of channels */
+ f=M_2PI / lambda;
- // create output ndarray
- nout[0] = Npoints*Nch;
+ /* create output ndarray */
+ nout[0] = Npoints * Nch;
nout[1] = 3;
qposArr = (PyArrayObject *) PyArray_SimpleNew(2, nout, NPY_DOUBLE);
qpos = (double *) PyArray_DATA(qposArr);
#ifdef __OPENMP__
- //set openmp thread numbers dynamically
+ /* set openmp thread numbers dynamically */
OMPSETNUMTHREADS(nthreads);
#endif
- // arrays with function pointers to rotation matrix functions
- sampleRotation = (fp_rot*) malloc(Ns*sizeof(fp_rot));
- detectorRotation = (fp_rot*) malloc(Nd*sizeof(fp_rot));
+ /* arrays with function pointers to rotation matrix functions */
+ sampleRotation = (fp_rot*) malloc(Ns * sizeof(fp_rot));
+ detectorRotation = (fp_rot*) malloc(Nd * sizeof(fp_rot));
- // determine axes directions
- if(determine_axes_directions(sampleRotation,sampleAxis,Ns) != 0) { return NULL; }
- if(determine_axes_directions(detectorRotation,detectorAxis,Nd) != 0) { return NULL; }
+ /* determine axes directions */
+ if (determine_axes_directions(sampleRotation, sampleAxis, Ns) != 0) {
+ return NULL;
+ }
+ if (determine_axes_directions(detectorRotation, detectorAxis, Nd) != 0) {
+ return NULL;
+ }
- veccopy(r_i,rcch);
+ veccopy(r_i, rcch);
normalize(r_i);
- // determine detector pixel vector
- if(determine_detector_pixel(rpixel, dir, dpixel, r_i, tilt) != 0) { return NULL; }
- for(k=0; k<3; ++k)
- rcchp[k] = rpixel[k]*cch;
+ /* determine detector pixel vector */
+ if (determine_detector_pixel(rpixel, dir, dpixel, r_i, tilt) != 0) {
+ return NULL;
+ }
+ for (k = 0; k < 3; ++k) {
+ rcchp[k] = rpixel[k] * cch;
+ }
- // calculate rotation matices and perform rotations
+ /* calculate rotation matices and perform rotations */
#pragma omp parallel for default(shared) \
- private(i,j,k,mtemp,mtemp2,ms,md,rd,rtemp) \
+ private(i, j, k, mtemp, mtemp2, ms, md, rd, rtemp) \
schedule(static)
- for(i=0; i<Npoints; ++i) {
- // determine sample rotations
+ for (i = 0; i < Npoints; ++i) {
+ /* determine sample rotations */
ident(mtemp);
- for(j=0; j<Ns; ++j) {
- // load kappa direction into matrix (just needed for kappa goniometer)
- mtemp2[0] = kappadir[0]; mtemp2[1] = kappadir[1]; mtemp2[2] = kappadir[2];
- sampleRotation[j](sampleAngles[Ns*i+j],mtemp2);
- matmul(mtemp,mtemp2);
+ for (j = 0; j < Ns; ++j) {
+ /* load kappa direction into matrix
+ * (just needed for kappa goniometer) */
+ mtemp2[0] = kappadir[0];
+ mtemp2[1] = kappadir[1];
+ mtemp2[2] = kappadir[2];
+ sampleRotation[j](sampleAngles[Ns * i + j], mtemp2);
+ matmul(mtemp, mtemp2);
}
- // apply rotation of orientation matrix
- matmul(mtemp,UB);
- // determine inverse matrix
- inversemat(mtemp,ms);
+ /* apply rotation of orientation matrix */
+ matmul(mtemp, UB);
+ /* determine inverse matrix */
+ inversemat(mtemp, ms);
- // determine detector rotations
+ /* determine detector rotations */
ident(md);
- for (j=0; j<Nd; ++j) {
- detectorRotation[j](detectorAngles[Nd*i+j],mtemp);
- matmul(md,mtemp);
+ for (j = 0; j < Nd; ++j) {
+ detectorRotation[j](detectorAngles[Nd * i + j], mtemp);
+ matmul(md, mtemp);
}
- // ms contains now the inverse rotation matrix for the sample circles
- // md contains the detector rotation matrix
- // calculate the momentum transfer for each detector pixel
- for (j=roi[0]; j<roi[1]; ++j) {
- for (k=0; k<3; ++k)
- rd[k] = j*rpixel[k] - rcchp[k];
- sumvec(rd,rcch);
+ /* ms contains now the inverse rotation matrix for the sample circles
+ * md contains the detector rotation matrix
+ * calculate the momentum transfer for each detector pixel */
+ for (j = roi[0]; j < roi[1]; ++j) {
+ for (k = 0; k < 3; ++k) {
+ rd[k] = j * rpixel[k] - rcchp[k];
+ }
+ sumvec(rd, rcch);
normalize(rd);
- // rd contains detector pixel direction, r_i contains primary beam direction
- matvec(md,rd,rtemp);
- diffvec(rtemp,r_i);
- vecmul(rtemp,f);
- // determine momentum transfer
- matvec(ms, rtemp, &qpos[3*(i*Nch+j-roi[0])]);
+ /* rd contains detector pixel direction,
+ * r_i contains primary beam direction */
+ matvec(md, rd, rtemp);
+ diffvec(rtemp, r_i);
+ vecmul(rtemp, f);
+ /* determine momentum transfer */
+ matvec(ms, rtemp, &qpos[3 * (i * Nch + j - roi[0])]);
+ }
+ }
+
+ /* clean up */
+ Py_DECREF(sampleAnglesArr);
+ Py_DECREF(detectorAnglesArr);
+ Py_DECREF(rcchArr);
+ Py_DECREF(kappadirArr);
+ Py_DECREF(roiArr);
+ Py_DECREF(UBArr);
+
+ /* return output array */
+ return PyArray_Return(qposArr);
+}
+
+PyObject* ang2q_conversion_linear_sd(PyObject *self, PyObject *args)
+ /* conversion of Npoints of goniometer positions to reciprocal space
+ * for a linear detector with a given pixel size mounted along one of
+ * the coordinate axis. this variant also considers the effect of a sample
+ * displacement.
+ *
+ * Parameters
+ * ----------
+ * sampleAngles .... angular positions of the goniometer (Npoints, Ns)
+ * detectorAngles .. angular positions of the detector goniometer
+ * (Npoints, Nd)
+ * rcch ............ direction + distance of center channel (angles zero)
+ * sampleAxis ...... string with sample axis directions
+ * detectorAxis .... string with detector axis directions
+ * kappadir ........ rotation axis of a possible kappa circle
+ * cch ............. center channel of the detector
+ * dpixel .......... width of one pixel, same unit as distance rcch
+ * roi ............. region of interest of the detector
+ * dir ............. direction of the detector, e.g.: "x+"
+ * tilt ............ tilt of the detector direction from dir
+ * UB .............. orientation matrix and reciprocal space conversion
+ * of investigated crystal (3, 3)
+ * sampledis ....... sample displacement vector, same units as the
+ * detector distance
+ * lambda .......... wavelength of the used x-rays in Angstroem
+ * nthreads ........ number of threads to use in parallel section of
+ * the code
+ *
+ * Returns
+ * -------
+ * qpos ............ momentum transfer (Npoints * Nch, 3)
+ * */
+{
+ double mtemp[9], mtemp2[9], ms[9], md[9]; /* matrices */
+ double rd[3], rpixel[3], rcchp[3]; /* detector position */
+ double r_i[3], rtemp[3]; /* center channel direction */
+ int i, j, k; /* needed indices */
+ int Ns, Nd; /* number of sample and detector circles */
+ int Npoints; /* number of angular positions */
+ int Nch; /* number of channels in region of interest */
+ unsigned int nthreads; /* number of threads to use */
+ double f, lambda, cch, dpixel, tilt; /* wavelength and detector
+ * parameters */
+ char *sampleAxis, *detectorAxis, *dir; /* string with sample and
+ * detector axis, and
+ * detector direction */
+ double *sampleAngles, *detectorAngles, *rcch, *kappadir, *sampledis,
+ *UB, *qpos; /* c-arrays for further usage */
+ int *roi; /* region of interest integer array */
+ npy_intp nout[2];
+ fp_rot *sampleRotation;
+ fp_rot *detectorRotation;
+
+ PyArrayObject *sampleAnglesArr = NULL, *detectorAnglesArr = NULL,
+ *rcchArr = NULL, *kappadirArr = NULL, *roiArr = NULL,
+ *sampledisArr = NULL, *UBArr = NULL, *qposArr = NULL;
+
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!O!O!ssO!ddO!sdO!O!dI",
+ &PyArray_Type, &sampleAnglesArr,
+ &PyArray_Type, &detectorAnglesArr,
+ &PyArray_Type, &rcchArr,
+ &sampleAxis, &detectorAxis,
+ &PyArray_Type, &kappadirArr,
+ &cch, &dpixel, &PyArray_Type, &roiArr,
+ &dir, &tilt,
+ &PyArray_Type, &UBArr,
+ &PyArray_Type, &sampledisArr,
+ &lambda, &nthreads)) {
+ return NULL;
+ }
+
+ /* check Python array dimensions and types */
+ PYARRAY_CHECK(sampleAnglesArr, 2, NPY_DOUBLE,
+ "sampleAngles must be a 2D double array");
+ PYARRAY_CHECK(detectorAnglesArr, 2, NPY_DOUBLE,
+ "detectorAngles must be a 2D double array");
+ PYARRAY_CHECK(rcchArr, 1, NPY_DOUBLE,
+ "rcch must be a 1D double array");
+ if (PyArray_SIZE(rcchArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "rcch needs to be of length 3");
+ return NULL;
+ }
+
+ PYARRAY_CHECK(sampledisArr, 1, NPY_DOUBLE,
+ "sampledis must be a 1D double array");
+ if (PyArray_SIZE(sampledisArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "sampledis needs to be of length 3");
+ return NULL;
+ }
+
+ PYARRAY_CHECK(kappadirArr, 1, NPY_DOUBLE,
+ "kappa_dir must be a 1D double array");
+ if (PyArray_SIZE(kappadirArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "kappa_dir needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(UBArr, 2, NPY_DOUBLE, "UB must be a 2D double array");
+ if (PyArray_DIMS(UBArr)[0] != 3 || PyArray_DIMS(UBArr)[1] != 3) {
+ PyErr_SetString(PyExc_ValueError, "UB must be of shape (3, 3)");
+ return NULL;
+ }
+ PYARRAY_CHECK(roiArr, 1, NPY_INT32, "roi must be a 1D int array");
+ if (PyArray_SIZE(roiArr) != 2) {
+ PyErr_SetString(PyExc_ValueError, "roi must be of length 2");
+ return NULL;
+ }
+
+ Npoints = (int) PyArray_DIMS(sampleAnglesArr)[0];
+ Ns = (int) PyArray_DIMS(sampleAnglesArr)[1];
+ Nd = (int) PyArray_DIMS(detectorAnglesArr)[1];
+
+ sampleAngles = (double *) PyArray_DATA(sampleAnglesArr);
+ detectorAngles = (double *) PyArray_DATA(detectorAnglesArr);
+ rcch = (double *) PyArray_DATA(rcchArr);
+ kappadir = (double *) PyArray_DATA(kappadirArr);
+ UB = (double *) PyArray_DATA(UBArr);
+ sampledis = (double *) PyArray_DATA(sampledisArr);
+ roi = (int *) PyArray_DATA(roiArr);
+
+ /* derived values from input parameters */
+ Nch = roi[1] - roi[0]; /* number of channels */
+ f = M_2PI / lambda;
+
+ /* create output ndarray */
+ nout[0] = Npoints * Nch;
+ nout[1] = 3;
+ qposArr = (PyArrayObject *) PyArray_SimpleNew(2, nout, NPY_DOUBLE);
+ qpos = (double *) PyArray_DATA(qposArr);
+
+ #ifdef __OPENMP__
+ /* set openmp thread numbers dynamically */
+ OMPSETNUMTHREADS(nthreads);
+ #endif
+
+ /* arrays with function pointers to rotation matrix functions */
+ sampleRotation = (fp_rot*) malloc(Ns * sizeof(fp_rot));
+ detectorRotation = (fp_rot*) malloc(Nd * sizeof(fp_rot));
+
+ /* determine axes directions */
+ if (determine_axes_directions(sampleRotation, sampleAxis, Ns) != 0) {
+ return NULL;
+ }
+ if (determine_axes_directions(detectorRotation, detectorAxis, Nd) != 0) {
+ return NULL;
+ }
+
+ veccopy(r_i, rcch);
+ normalize(r_i);
+ /* determine detector pixel vector */
+ if (determine_detector_pixel(rpixel, dir, dpixel, r_i, tilt) != 0) {
+ return NULL;
+ }
+ for (k = 0; k < 3; ++k) {
+ rcchp[k] = rpixel[k] * cch;
+ }
+
+ /* calculate rotation matices and perform rotations */
+ #pragma omp parallel for default(shared) \
+ private(i, j, k, mtemp, mtemp2, ms, md, rd, rtemp) \
+ schedule(static)
+ for (i = 0; i < Npoints; ++i) {
+ /* determine sample rotations */
+ ident(mtemp);
+ for (j = 0; j < Ns; ++j) {
+ /* load kappa direction into matrix
+ * (just needed for kappa goniometer) */
+ mtemp2[0] = kappadir[0];
+ mtemp2[1] = kappadir[1];
+ mtemp2[2] = kappadir[2];
+ sampleRotation[j](sampleAngles[Ns * i + j], mtemp2);
+ matmul(mtemp, mtemp2);
+ }
+ /* apply rotation of orientation matrix */
+ matmul(mtemp, UB);
+ /* determine inverse matrix */
+ inversemat(mtemp, ms);
+
+ /* determine detector rotations */
+ ident(md);
+ for (j = 0; j < Nd; ++j) {
+ detectorRotation[j](detectorAngles[Nd * i + j], mtemp);
+ matmul(md, mtemp);
+ }
+
+ /* ms contains now the inverse rotation matrix for the sample circles
+ * md contains the detector rotation matrix
+ * calculate the momentum transfer for each detector pixel */
+ for (j = roi[0]; j < roi[1]; ++j) {
+ for (k = 0; k < 3; ++k) {
+ rd[k] = j * rpixel[k] - rcchp[k];
+ }
+ sumvec(rd, rcch);
+ matvec(md, rd, rtemp);
+ /* consider sample displacement vector */
+ diffvec(rtemp, sampledis);
+ normalize(rtemp);
+ /* continue with normal conversion */
+ /* rtemp contains detector pixel direction,
+ * r_i contains primary beam direction */
+ diffvec(rtemp, r_i);
+ vecmul(rtemp, f);
+ /* determine momentum transfer */
+ matvec(ms, rtemp, &qpos[3 * (i * Nch + j - roi[0])]);
}
}
- // return output array
+ /* clean up */
+ Py_DECREF(sampleAnglesArr);
+ Py_DECREF(detectorAnglesArr);
+ Py_DECREF(rcchArr);
+ Py_DECREF(kappadirArr);
+ Py_DECREF(roiArr);
+ Py_DECREF(UBArr);
+ Py_DECREF(sampledisArr);
+
+ /* return output array */
return PyArray_Return(qposArr);
}
@@ -756,83 +1248,106 @@ PyObject* ang2q_conversion_area(PyObject *self, PyObject *args)
*
* Parameters
* ----------
- * sampleAngles .... angular positions of the sample goniometer (Npoints,Ns)
- * detectorAngles .. angular positions of the detector goniometer (Npoints,Nd)
+ * sampleAngles .... angular positions of the sample goniometer
+ * (Npoints, Ns)
+ * detectorAngles .. angular positions of the detector goniometer
+ * (Npoints, Nd)
* rcch ............ direction + distance of center pixel (angles zero)
* sampleAxis ...... string with sample axis directions
* detectorAxis .... string with detector axis directions
- * kappadir ...... rotation axis of a possible kappa circle
+ * kappadir ........ rotation axis of a possible kappa circle
* cch1 ............ center channel of the detector
* cch2 ............ center channel of the detector
- * dpixel1 ......... width of one pixel in first direction, same unit as distance rcch
- * dpixel2 ......... width of one pixel in second direction, same unit as distance rcch
- * roi ............. region of interest for the area detector [dir1min,dir1max,dir2min,dir2max]
+ * dpixel1 ......... width of one pixel in first direction, same unit as
+ * distance rcch
+ * dpixel2 ......... width of one pixel in second direction, same unit as
+ * distance rcch
+ * roi ............. region of interest for the area detector
+ * [dir1min, dir1max, dir2min, dir2max]
* dir1 ............ first direction of the detector, e.g.: "x+"
* dir2 ............ second direction of the detector, e.g.: "z+"
* tiltazimuth ..... azimuth of the tilt
- * tilt ............ tilt of the detector plane (rotation around axis normal to the direction
+ * tilt ............ tilt of the detector plane (rotation around axis
+ * normal to the direction
* given by the tiltazimuth
- * UB .............. orientation matrix and reciprocal space conversion of investigated crystal (3,3)
+ * UB .............. orientation matrix and reciprocal space conversion
+ * of the investigated crystal (3, 3)
* lambda .......... wavelength of the used x-rays
* nthreads ........ number of threads to use in parallelization
*
* Returns
* -------
- * qpos ............ momentum transfer (Npoints*Npix1*Npix2,3)
+ * qpos ............ momentum transfer (Npoints * Npix1 * Npix2, 3)
* */
{
- double mtemp[9],mtemp2[9], ms[9], md[9]; //matrices
- double rd[3],rpixel1[3],rpixel2[3],rcchp[3]; // detector position
- double r_i[3],rtemp[3],rtemp2[3]; //r_i: center channel direction
- int i,j,j1,j2,k; // loop indices
- int idxh1,idxh2; // temporary index helper
- int Ns,Nd; // number of sample and detector circles
- int Npoints; // number of angular positions
- unsigned int nthreads; // number threads for OpenMP
- double f,lambda,cch1,cch2,dpixel1,dpixel2,tilt,tiltazimuth; // x-ray wavelength, f=M_2PI/lambda and detector parameters
- char *sampleAxis,*detectorAxis,*dir1,*dir2; // string with sample and detector axis, and detector direction
- double *sampleAngles,*detectorAngles, *rcch, *kappadir, *UB, *qpos; // c-arrays for further usage
- int *roi; // region of interest integer array
+ double mtemp[9], mtemp2[9], ms[9], md[9]; /* matrices */
+ double rd[3], rpixel1[3], rpixel2[3], rcchp[3]; /* detector position */
+ double r_i[3], rtemp[3], rtemp2[3]; /* r_i: center channel direction */
+ int i, j, j1, j2, k; /* loop indices */
+ int idxh1, idxh2; /* temporary index helper */
+ int Ns, Nd; /* number of sample and detector circles */
+ int Npoints; /* number of angular positions */
+ unsigned int nthreads; /* number threads for OpenMP */
+ /* x-ray wavelength, f=M_2PI/lambda and detector parameters */
+ double f, lambda, cch1, cch2, dpixel1, dpixel2, tilt, tiltazimuth;
+ /* string with sample and detector axis, and detector direction */
+ char *sampleAxis, *detectorAxis, *dir1, *dir2;
+ double *sampleAngles, *detectorAngles, *rcch, *kappadir, *UB, *qpos;
+ int *roi; /* region of interest integer array */
fp_rot *sampleRotation;
fp_rot *detectorRotation;
npy_intp nout[2];
- PyArrayObject *sampleAnglesArr=NULL, *detectorAnglesArr=NULL, *rcchArr=NULL,
- *kappadirArr=NULL, *roiArr=NULL, *UBArr=NULL, *qposArr=NULL; // numpy arrays
-
- // Python argument conversion code
- if (!PyArg_ParseTuple(args, "O!O!O!ssO!ddddO!ssddO!dI",&PyArray_Type, &sampleAnglesArr,
- &PyArray_Type, &detectorAnglesArr,
- &PyArray_Type, &rcchArr,
- &sampleAxis, &detectorAxis,
- &PyArray_Type, &kappadirArr,
- &cch1, &cch2, &dpixel1, &dpixel2,
- &PyArray_Type, &roiArr,
- &dir1, &dir2, &tiltazimuth, &tilt,
- &PyArray_Type, &UBArr,
- &lambda, &nthreads)) {
+ PyArrayObject *sampleAnglesArr = NULL, *detectorAnglesArr = NULL,
+ *rcchArr = NULL, *kappadirArr = NULL, *roiArr = NULL,
+ *UBArr = NULL, *qposArr = NULL; /* numpy arrays */
+
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!O!O!ssO!ddddO!ssddO!dI",
+ &PyArray_Type, &sampleAnglesArr,
+ &PyArray_Type, &detectorAnglesArr,
+ &PyArray_Type, &rcchArr,
+ &sampleAxis, &detectorAxis,
+ &PyArray_Type, &kappadirArr,
+ &cch1, &cch2, &dpixel1, &dpixel2,
+ &PyArray_Type, &roiArr,
+ &dir1, &dir2, &tiltazimuth, &tilt,
+ &PyArray_Type, &UBArr,
+ &lambda, &nthreads)) {
return NULL;
}
- // check Python array dimensions and types
- PYARRAY_CHECK(sampleAnglesArr,2,NPY_DOUBLE,"sampleAngles must be a 2D double array");
- PYARRAY_CHECK(detectorAnglesArr,2,NPY_DOUBLE,"detectorAngles must be a 2D double array");
- PYARRAY_CHECK(rcchArr,1,NPY_DOUBLE,"rcch must be a 1D double array");
- if (PyArray_SIZE(rcchArr) != 3) { PyErr_SetString(PyExc_ValueError,"rcch needs to be of length 3");
- return NULL; }
- PYARRAY_CHECK(kappadirArr,1,NPY_DOUBLE,"kappa_dir must be a 1D double array");
- if (PyArray_SIZE(kappadirArr) != 3) { PyErr_SetString(PyExc_ValueError,"kappa_dir needs to be of length 3");
- return NULL; }
- PYARRAY_CHECK(UBArr,2,NPY_DOUBLE,"UB must be a 2D double array");
+ /* check Python array dimensions and types */
+ PYARRAY_CHECK(sampleAnglesArr, 2, NPY_DOUBLE,
+ "sampleAngles must be a 2D double array");
+ PYARRAY_CHECK(detectorAnglesArr, 2, NPY_DOUBLE,
+ "detectorAngles must be a 2D double array");
+ PYARRAY_CHECK(rcchArr, 1, NPY_DOUBLE,
+ "rcch must be a 1D double array");
+ if (PyArray_SIZE(rcchArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "rcch needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(kappadirArr, 1, NPY_DOUBLE,
+ "kappa_dir must be a 1D double array");
+ if (PyArray_SIZE(kappadirArr) != 3) {
+ PyErr_SetString(PyExc_ValueError,"kappa_dir needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(UBArr, 2, NPY_DOUBLE, "UB must be a 2D double array");
if (PyArray_DIMS(UBArr)[0] != 3 || PyArray_DIMS(UBArr)[1] != 3) {
- PyErr_SetString(PyExc_ValueError,"UB must be of shape (3,3)"); return NULL; }
- PYARRAY_CHECK(roiArr,1,NPY_INT32,"roi must be a 1D int array");
+ PyErr_SetString(PyExc_ValueError, "UB must be of shape (3, 3)");
+ return NULL;
+ }
+ PYARRAY_CHECK(roiArr, 1, NPY_INT32, "roi must be a 1D int array");
if (PyArray_SIZE(roiArr) != 4) {
- PyErr_SetString(PyExc_ValueError,"roi must be of length 4"); return NULL; }
+ PyErr_SetString(PyExc_ValueError, "roi must be of length 4");
+ return NULL;
+ }
- Npoints = PyArray_DIMS(sampleAnglesArr)[0];
- Ns = PyArray_DIMS(sampleAnglesArr)[1];
- Nd = PyArray_DIMS(detectorAnglesArr)[1];
+ Npoints = (int) PyArray_DIMS(sampleAnglesArr)[0];
+ Ns = (int) PyArray_DIMS(sampleAnglesArr)[1];
+ Nd = (int) PyArray_DIMS(detectorAnglesArr)[1];
sampleAngles = (double *) PyArray_DATA(sampleAnglesArr);
detectorAngles = (double *) PyArray_DATA(detectorAnglesArr);
@@ -841,267 +1356,578 @@ PyObject* ang2q_conversion_area(PyObject *self, PyObject *args)
UB = (double *) PyArray_DATA(UBArr);
roi = (int *) PyArray_DATA(roiArr);
- // derived values from input parameters
- f=M_2PI/lambda;
- // calculate some index shortcuts
- idxh1 = (roi[1]-roi[0])*(roi[3]-roi[2]);
- idxh2 = roi[3]-roi[2];
+ /* derived values from input parameters */
+ f = M_2PI / lambda;
+ /* calculate some index shortcuts */
+ idxh1 = (roi[1] - roi[0]) * (roi[3] - roi[2]);
+ idxh2 = roi[3] - roi[2];
- // create output ndarray
- nout[0] = Npoints*idxh1;
+ /* create output ndarray */
+ nout[0] = Npoints * idxh1;
nout[1] = 3;
qposArr = (PyArrayObject *) PyArray_SimpleNew(2, nout, NPY_DOUBLE);
qpos = (double *) PyArray_DATA(qposArr);
#ifdef __OPENMP__
- //set openmp thread numbers dynamically
+ /* set openmp thread numbers dynamically */
OMPSETNUMTHREADS(nthreads);
#endif
- // arrays with function pointers to rotation matrix functions
- sampleRotation = (fp_rot*) malloc(Ns*sizeof(fp_rot));
- detectorRotation = (fp_rot*) malloc(Nd*sizeof(fp_rot));
+ /* arrays with function pointers to rotation matrix functions */
+ sampleRotation = (fp_rot*) malloc(Ns * sizeof(fp_rot));
+ detectorRotation = (fp_rot*) malloc(Nd * sizeof(fp_rot));
- // determine axes directions
- if(determine_axes_directions(sampleRotation,sampleAxis,Ns) != 0) { return NULL; }
- if(determine_axes_directions(detectorRotation,detectorAxis,Nd) != 0) { return NULL; }
+ /* determine axes directions */
+ if (determine_axes_directions(sampleRotation, sampleAxis, Ns) != 0) {
+ return NULL;
+ }
+ if (determine_axes_directions(detectorRotation, detectorAxis, Nd) != 0) {
+ return NULL;
+ }
- veccopy(r_i,rcch);
+ veccopy(r_i, rcch);
normalize(r_i);
- // determine detector pixel vector
- if(determine_detector_pixel(rpixel1, dir1, dpixel1, r_i, 0.) != 0) { return NULL; }
- if(determine_detector_pixel(rpixel2, dir2, dpixel2, r_i, 0.) != 0) { return NULL; }
+ /* determine detector pixel vector */
+ if (determine_detector_pixel(rpixel1, dir1, dpixel1, r_i, 0.) != 0) {
+ return NULL;
+ }
+ if (determine_detector_pixel(rpixel2, dir2, dpixel2, r_i, 0.) != 0) {
+ return NULL;
+ }
- /*print_vector(rpixel1);
- print_vector(rpixel2);*/
- // rotate detector pixel vectors according to tilt
- veccopy(rtemp,rpixel1);
+ /* print_vector(rpixel1);
+ * print_vector(rpixel2); */
+ /* rotate detector pixel vectors according to tilt */
+ veccopy(rtemp, rpixel1);
normalize(rtemp);
- vecmul(rtemp,cos(tiltazimuth+M_PI/2.));
+ vecmul(rtemp, cos(tiltazimuth + M_PI / 2.));
- veccopy(rtemp2,rpixel2);
+ veccopy(rtemp2, rpixel2);
normalize(rtemp2);
- vecmul(rtemp2,sin(tiltazimuth+M_PI/2.));
+ vecmul(rtemp2, sin(tiltazimuth + M_PI / 2.));
- sumvec(rtemp,rtemp2); // tiltaxis (rotation axis) now stored in rtemp
+ sumvec(rtemp, rtemp2); /* tiltaxis (rotation axis) now stored in rtemp */
- rotation_arb(tilt,rtemp,mtemp); // rotation matrix now in mtemp
+ rotation_arb(tilt, rtemp, mtemp); /* rotation matrix now in mtemp */
- // rotate detector pixel directions
- veccopy(rtemp,rpixel1);
- matvec(mtemp,rtemp,rpixel1);
- veccopy(rtemp,rpixel2);
- matvec(mtemp,rtemp,rpixel2);
+ /* rotate detector pixel directions */
+ veccopy(rtemp, rpixel1);
+ matvec(mtemp, rtemp, rpixel1);
+ veccopy(rtemp, rpixel2);
+ matvec(mtemp, rtemp, rpixel2);
- /*print_vector(rpixel1);
- print_vector(rpixel2);*/
+ /* print_vector(rpixel1);
+ * print_vector(rpixel2); */
- // calculate center channel position in detector plane
- for(k=0; k<3; ++k)
- rcchp[k] = rpixel1[k]*cch1 + rpixel2[k]*cch2;
+ /* calculate center channel position in detector plane */
+ for (k = 0; k < 3; ++k) {
+ rcchp[k] = rpixel1[k] * cch1 + rpixel2[k] * cch2;
+ }
- // calculate rotation matices and perform rotations
+ /* calculate rotation matices and perform rotations */
#pragma omp parallel for default(shared) \
- private(i,j,j1,j2,k,mtemp,mtemp2,ms,md,rd,rtemp) \
+ private(i, j, j1, j2, k, mtemp, mtemp2, ms, md, rd, rtemp) \
schedule(static)
- for(i=0; i<Npoints; ++i) {
- // determine sample rotations
+ for (i = 0; i < Npoints; ++i) {
+ /* determine sample rotations */
ident(mtemp);
- for(j=0; j<Ns; ++j) {
- // load kappa direction into matrix (just needed for kappa goniometer)
- mtemp2[0] = kappadir[0]; mtemp2[1] = kappadir[1]; mtemp2[2] = kappadir[2];
- sampleRotation[j](sampleAngles[Ns*i+j],mtemp2);
- matmul(mtemp,mtemp2);
+ for (j = 0; j < Ns; ++j) {
+ /* load kappa direction into matrix
+ * (just needed for kappa goniometer) */
+ mtemp2[0] = kappadir[0];
+ mtemp2[1] = kappadir[1];
+ mtemp2[2] = kappadir[2];
+ sampleRotation[j](sampleAngles[Ns * i + j], mtemp2);
+ matmul(mtemp, mtemp2);
}
- // apply rotation of orientation matrix
- matmul(mtemp,UB);
- // determine inverse matrix
- inversemat(mtemp,ms);
+ /* apply rotation of orientation matrix */
+ matmul(mtemp, UB);
+ /* determine inverse matrix */
+ inversemat(mtemp, ms);
- // determine detector rotations
+ /* determine detector rotations */
ident(md);
- for (j=0; j<Nd; ++j) {
- detectorRotation[j](detectorAngles[Nd*i+j],mtemp);
- matmul(md,mtemp);
+ for (j = 0; j < Nd; ++j) {
+ detectorRotation[j](detectorAngles[Nd * i + j], mtemp);
+ matmul(md, mtemp);
}
- // ms contains now the inverse rotation matrix for the sample circles
- // md contains the detector rotation matrix
- // calculate the momentum transfer for each detector pixel
- for (j1=roi[0]; j1<roi[1]; ++j1) {
- for (j2=roi[2]; j2<roi[3]; ++j2) {
- for (k=0; k<3; ++k)
- rd[k] = j1*rpixel1[k] + j2*rpixel2[k] - rcchp[k];
- sumvec(rd,rcch);
+ /* ms contains now the inverse rotation matrix for the sample circles
+ * md contains the detector rotation matrix
+ * calculate the momentum transfer for each detector pixel */
+ for (j1 = roi[0]; j1 < roi[1]; ++j1) {
+ for (j2 = roi[2]; j2 < roi[3]; ++j2) {
+ for (k = 0; k < 3; ++k) {
+ rd[k] = j1 * rpixel1[k] + j2 * rpixel2[k] - rcchp[k];
+ }
+ sumvec(rd, rcch);
normalize(rd);
- // rd contains detector pixel direction, r_i contains primary beam direction
- matvec(md,rd,rtemp);
- diffvec(rtemp,r_i);
- vecmul(rtemp,f);
- // determine momentum transfer
- matvec(ms, rtemp, &qpos[3*(i*idxh1+idxh2*(j1-roi[0])+(j2-roi[2]))]);
- //print_matrix(ms);
- //print_vector(rtemp);
- //print_vector(&qpos[3*(i*idxh1+idxh2*(j1-roi[0])+(j2-roi[2]))]);
+ /* rd contains detector pixel direction,
+ * r_i contains primary beam direction */
+ matvec(md, rd, rtemp);
+ diffvec(rtemp, r_i);
+ vecmul(rtemp, f);
+ /* determine momentum transfer */
+ matvec(ms, rtemp,
+ &qpos[3 * (i * idxh1 + idxh2 * (j1 - roi[0]) +
+ (j2 - roi[2]))]);
}
}
}
- // return output array
+ /* clean up */
+ Py_DECREF(sampleAnglesArr);
+ Py_DECREF(detectorAnglesArr);
+ Py_DECREF(rcchArr);
+ Py_DECREF(kappadirArr);
+ Py_DECREF(roiArr);
+ Py_DECREF(UBArr);
+
+ /* return output array */
return PyArray_Return(qposArr);
}
-PyObject* ang2q_conversion_area_pixel(PyObject *self, PyObject *args)
- /* conversion of Npoints of detector positions to Q
+PyObject* ang2q_conversion_area_sd(PyObject *self, PyObject *args)
+ /* conversion of Npoints of goniometer positions to reciprocal space
* for a area detector with a given pixel size mounted along one of
- * the coordinate axis. This function only calculates the q-position for the
- * pairs of pixel numbers (n1,n2) given in the input and should therefore be
- * used only for detector calibration purposes.
+ * the coordinate axis. this variant also considers the effect of a
+ * sample displacement error.
+ *
+ * Parameters
+ * ----------
+ * sampleAngles .... angular positions of the sample goniometer
+ * (Npoints, Ns)
+ * detectorAngles .. angular positions of the detector goniometer
+ * (Npoints, Nd)
+ * rcch ............ direction + distance of center pixel (angles zero)
+ * sampleAxis ...... string with sample axis directions
+ * detectorAxis .... string with detector axis directions
+ * kappadir ........ rotation axis of a possible kappa circle
+ * cch1 ............ center channel of the detector
+ * cch2 ............ center channel of the detector
+ * dpixel1 ......... width of one pixel in first direction, same unit as
+ * distance rcch
+ * dpixel2 ......... width of one pixel in second direction, same unit as
+ * distance rcch
+ * roi ............. region of interest for the area detector
+ * [dir1min, dir1max, dir2min, dir2max]
+ * dir1 ............ first direction of the detector, e.g.: "x+"
+ * dir2 ............ second direction of the detector, e.g.: "z+"
+ * tiltazimuth ..... azimuth of the tilt
+ * tilt ............ tilt of the detector plane (rotation around axis
+ * normal to the direction given by the tiltazimuth
+ * UB .............. orientation matrix and reciprocal space conversion
+ * of investigated crystal (3, 3)
+ * sampledis ....... sample displacement vector, same units as the
+ * detector distance
+ * lambda .......... wavelength of the used x-rays
+ * nthreads ........ number of threads to use in parallelization
+ *
+ * Returns
+ * -------
+ * qpos ............ momentum transfer (Npoints * Npix1 * Npix2, 3)
+ * */
+{
+ double mtemp[9], mtemp2[9], ms[9], md[9]; /* matrices */
+ double rd[3], rpixel1[3], rpixel2[3], rcchp[3]; /* detector position */
+ double r_i[3], rtemp[3], rtemp2[3]; /* r_i: center channel direction */
+ int i, j, j1, j2, k; /* loop indices */
+ int idxh1, idxh2; /* temporary index helper */
+ int Ns, Nd; /* number of sample and detector circles */
+ int Npoints; /* number of angular positions */
+ unsigned int nthreads; /* number threads for OpenMP */
+ /* x-ray wavelength, f = M_2PI / lambda and detector parameters */
+ double f, lambda, cch1, cch2, dpixel1, dpixel2, tilt, tiltazimuth;
+ /* string with sample and detector axis, and detector direction */
+ char *sampleAxis, *detectorAxis, *dir1, *dir2;
+ double *sampleAngles,*detectorAngles, *rcch, *kappadir, *UB, *sampledis,
+ *qpos; /* c-arrays for further usage */
+ int *roi; /* region of interest integer array */
+ fp_rot *sampleRotation;
+ fp_rot *detectorRotation;
+ npy_intp nout[2];
+ /* numpy arrays */
+ PyArrayObject *sampleAnglesArr = NULL, *detectorAnglesArr = NULL,
+ *rcchArr = NULL, *kappadirArr = NULL, *roiArr = NULL,
+ *sampledisArr = NULL, *UBArr = NULL, *qposArr = NULL;
+
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!O!O!ssO!ddddO!ssddO!O!dI",
+ &PyArray_Type, &sampleAnglesArr,
+ &PyArray_Type, &detectorAnglesArr,
+ &PyArray_Type, &rcchArr,
+ &sampleAxis, &detectorAxis,
+ &PyArray_Type, &kappadirArr,
+ &cch1, &cch2, &dpixel1, &dpixel2,
+ &PyArray_Type, &roiArr,
+ &dir1, &dir2, &tiltazimuth, &tilt,
+ &PyArray_Type, &UBArr,
+ &PyArray_Type, &sampledisArr,
+ &lambda, &nthreads)) {
+ return NULL;
+ }
+
+ /* check Python array dimensions and types */
+ PYARRAY_CHECK(sampleAnglesArr, 2, NPY_DOUBLE,
+ "sampleAngles must be a 2D double array");
+ PYARRAY_CHECK(detectorAnglesArr, 2, NPY_DOUBLE,
+ "detectorAngles must be a 2D double array");
+ PYARRAY_CHECK(rcchArr, 1, NPY_DOUBLE, "rcch must be a 1D double array");
+ if (PyArray_SIZE(rcchArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "rcch needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(kappadirArr, 1, NPY_DOUBLE,
+ "kappa_dir must be a 1D double array");
+ if (PyArray_SIZE(kappadirArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "kappa_dir needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(UBArr, 2, NPY_DOUBLE, "UB must be a 2D double array");
+ if (PyArray_DIMS(UBArr)[0] != 3 || PyArray_DIMS(UBArr)[1] != 3) {
+ PyErr_SetString(PyExc_ValueError, "UB must be of shape (3, 3)");
+ return NULL;
+ }
+ PYARRAY_CHECK(roiArr, 1, NPY_INT32, "roi must be a 1D int array");
+ if (PyArray_SIZE(roiArr) != 4) {
+ PyErr_SetString(PyExc_ValueError, "roi must be of length 4");
+ return NULL;
+ }
+ PYARRAY_CHECK(sampledisArr, 1, NPY_DOUBLE,
+ "sampledis must be a 1D double array");
+ if (PyArray_SIZE(sampledisArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "sampledis needs to be of length 3");
+ return NULL;
+ }
+
+ Npoints = (int) PyArray_DIMS(sampleAnglesArr)[0];
+ Ns = (int) PyArray_DIMS(sampleAnglesArr)[1];
+ Nd = (int) PyArray_DIMS(detectorAnglesArr)[1];
+
+ sampleAngles = (double *) PyArray_DATA(sampleAnglesArr);
+ detectorAngles = (double *) PyArray_DATA(detectorAnglesArr);
+ rcch = (double *) PyArray_DATA(rcchArr);
+ kappadir = (double *) PyArray_DATA(kappadirArr);
+ UB = (double *) PyArray_DATA(UBArr);
+ roi = (int *) PyArray_DATA(roiArr);
+ sampledis = (double *) PyArray_DATA(sampledisArr);
+
+ /* derived values from input parameters */
+ f = M_2PI / lambda;
+ /* calculate some index shortcuts */
+ idxh1 = (roi[1] - roi[0]) * (roi[3] - roi[2]);
+ idxh2 = roi[3] - roi[2];
+
+ /* create output ndarray */
+ nout[0] = Npoints * idxh1;
+ nout[1] = 3;
+ qposArr = (PyArrayObject *) PyArray_SimpleNew(2, nout, NPY_DOUBLE);
+ qpos = (double *) PyArray_DATA(qposArr);
+
+ #ifdef __OPENMP__
+ /* set openmp thread numbers dynamically */
+ OMPSETNUMTHREADS(nthreads);
+ #endif
+
+ /* arrays with function pointers to rotation matrix functions */
+ sampleRotation = (fp_rot*) malloc(Ns * sizeof(fp_rot));
+ detectorRotation = (fp_rot*) malloc(Nd * sizeof(fp_rot));
+
+ /* determine axes directions */
+ if (determine_axes_directions(sampleRotation, sampleAxis, Ns) != 0) {
+ return NULL;
+ }
+ if (determine_axes_directions(detectorRotation, detectorAxis, Nd) != 0) {
+ return NULL;
+ }
+
+ veccopy(r_i, rcch);
+ normalize(r_i);
+
+ /* determine detector pixel vector */
+ if (determine_detector_pixel(rpixel1, dir1, dpixel1, r_i, 0.) != 0) {
+ return NULL;
+ }
+ if (determine_detector_pixel(rpixel2, dir2, dpixel2, r_i, 0.) != 0) {
+ return NULL;
+ }
+
+ /* print_vector(rpixel1);
+ * print_vector(rpixel2); */
+ /* rotate detector pixel vectors according to tilt */
+ veccopy(rtemp, rpixel1);
+ normalize(rtemp);
+ vecmul(rtemp, cos(tiltazimuth + M_PI / 2.));
+
+ veccopy(rtemp2, rpixel2);
+ normalize(rtemp2);
+ vecmul(rtemp2, sin(tiltazimuth + M_PI / 2.));
+
+ sumvec(rtemp, rtemp2); /* tiltaxis (rotation axis) now stored in rtemp */
+
+ rotation_arb(tilt, rtemp, mtemp); /* rotation matrix now in mtemp */
+
+ /* rotate detector pixel directions */
+ veccopy(rtemp, rpixel1);
+ matvec(mtemp, rtemp, rpixel1);
+ veccopy(rtemp, rpixel2);
+ matvec(mtemp, rtemp, rpixel2);
+
+ /* print_vector(rpixel1);
+ * print_vector(rpixel2); */
+
+ /* calculate center channel position in detector plane */
+ for (k = 0; k < 3; ++k) {
+ rcchp[k] = rpixel1[k] * cch1 + rpixel2[k] * cch2;
+ }
+
+ /* calculate rotation matices and perform rotations */
+ #pragma omp parallel for default(shared) \
+ private(i, j, j1, j2, k, mtemp, mtemp2, ms, md, rd, rtemp) \
+ schedule(static)
+ for (i = 0; i < Npoints; ++i) {
+ /* determine sample rotations */
+ ident(mtemp);
+ for (j = 0; j < Ns; ++j) {
+ /* load kappa direction into matrix
+ * (just needed for kappa goniometer) */
+ mtemp2[0] = kappadir[0];
+ mtemp2[1] = kappadir[1];
+ mtemp2[2] = kappadir[2];
+ sampleRotation[j](sampleAngles[Ns * i + j], mtemp2);
+ matmul(mtemp, mtemp2);
+ }
+ /* apply rotation of orientation matrix */
+ matmul(mtemp, UB);
+ /* determine inverse matrix */
+ inversemat(mtemp, ms);
+
+ /* determine detector rotations */
+ ident(md);
+ for (j = 0; j < Nd; ++j) {
+ detectorRotation[j](detectorAngles[Nd * i + j], mtemp);
+ matmul(md, mtemp);
+ }
+
+ /* ms contains now the inverse rotation matrix for the sample circles
+ * md contains the detector rotation matrix
+ * calculate the momentum transfer for each detector pixel */
+ for (j1 = roi[0]; j1 < roi[1]; ++j1) {
+ for (j2 = roi[2]; j2 < roi[3]; ++j2) {
+ for (k = 0; k < 3; ++k) {
+ rd[k] = j1 * rpixel1[k] + j2 * rpixel2[k] - rcchp[k];
+ }
+ sumvec(rd, rcch);
+ matvec(md, rd, rtemp);
+ /* consider the effect of the sample displacement */
+ diffvec(rtemp, sampledis);
+ normalize(rtemp);
+ /* rd contains detector pixel direction,
+ * r_i contains primary beam direction */
+ diffvec(rtemp, r_i);
+ vecmul(rtemp, f);
+ /* determine momentum transfer */
+ matvec(ms, rtemp,
+ &qpos[3 * (i * idxh1 + idxh2 * (j1 - roi[0]) +
+ (j2 - roi[2]))]);
+ }
+ }
+ }
+
+ /* clean up */
+ Py_DECREF(sampleAnglesArr);
+ Py_DECREF(detectorAnglesArr);
+ Py_DECREF(rcchArr);
+ Py_DECREF(kappadirArr);
+ Py_DECREF(roiArr);
+ Py_DECREF(UBArr);
+ Py_DECREF(sampledisArr);
+
+ /* return output array */
+ return PyArray_Return(qposArr);
+}
+
+PyObject* ang2q_conversion_area_pixel(PyObject *self, PyObject *args)
+ /* conversion of Npoints of detector positions to Q for a area detector
+ * with a given pixel size mounted along one of the coordinate axis. This
+ * function only calculates the q-position for the pairs of pixel numbers
+ * (n1, n2) given in the input and should therefore be used only for
+ * detector calibration purposes.
*
* Parameters
* ----------
- * detectorAngles .. angular positions of the detector goniometer (Npoints,Nd)
+ * detectorAngles .. angular positions of the detector goniometer
+ * (Npoints, Nd)
* n1 .............. detector pixel numbers dim1 (Npoints)
* n2 .............. detector pixel numbers dim2 (Npoints)
* rcch ............ direction + distance of center pixel (angles zero)
* detectorAxis .... string with detector axis directions
* cch1 ............ center channel of the detector
* cch2 ............ center channel of the detector
- * dpixel1 ......... width of one pixel in first direction, same unit as distance rcch
- * dpixel2 ......... width of one pixel in second direction, same unit as distance rcch
+ * dpixel1 ......... width of one pixel in first direction, same unit as
+ * distance rcch
+ * dpixel2 ......... width of one pixel in second direction, same unit as
+ * distance rcch
* dir1 ............ first direction of the detector, e.g.: "x+"
* dir2 ............ second direction of the detector, e.g.: "z+"
* tiltazimuth ..... azimuth of the tilt
- * tilt ............ tilt of the detector plane (rotation around axis normal to the direction
- * given by the tiltazimuth
+ * tilt ............ tilt of the detector plane (rotation around axis
+ * normal to the direction given by the tiltazimuth
* lambda .......... wavelength of the used x-rays
- * nthreads ........ number of threads to use in parallel section of the code
+ * nthreads ........ number of threads to use in parallel section of
+ * the code
*
* Returns
* -------
- * qpos ............ momentum transfer (Npoints,3)
+ * qpos ............ momentum transfer (Npoints, 3)
* */
{
- double mtemp[9], md[9]; //matrices
- double rd[3],rpixel1[3],rpixel2[3],rcchp[3]; // detector position
- double r_i[3],rtemp[3],rtemp2[3]; //r_i: center channel direction
- int i,j,k; // loop indices
- int Nd; // number of detector circles
- int Npoints; // number of angular positions
- unsigned int nthreads; // number of threads to use
- double f,lambda,cch1,cch2,dpixel1,dpixel2,tilt,tiltazimuth; // x-ray wavelength, f=M_2PI/lambda and detector parameters
- char *detectorAxis,*dir1,*dir2; // string with detector axis, and detector direction
- double *detectorAngles, *n1, *n2, *rcch, *qpos; // c-arrays for further usage
+ double mtemp[9], md[9]; /* matrices */
+ double rd[3], rpixel1[3], rpixel2[3], rcchp[3]; /* detector position */
+ double r_i[3], rtemp[3], rtemp2[3]; /* r_i: center channel direction */
+ int i, j, k; /* loop indices */
+ int Nd; /* number of detector circles */
+ int Npoints; /* number of angular positions */
+ unsigned int nthreads; /* number of threads to use */
+ /* x-ray wavelength, f = M_2PI / lambda and detector parameters */
+ double f, lambda, cch1, cch2, dpixel1, dpixel2, tilt, tiltazimuth;
+ char *detectorAxis, *dir1, *dir2; /* string with detector axis,
+ * and detector direction */
+ double *detectorAngles, *n1, *n2, *rcch, *qpos; /* c-arrays */
fp_rot *detectorRotation;
npy_intp nout[2];
- PyArrayObject *detectorAnglesArr=NULL, *n1Arr=NULL, *n2Arr=NULL, *rcchArr=NULL, *qposArr=NULL; // numpy arrays
-
- // Python argument conversion code
- if (!PyArg_ParseTuple(args, "O!O!O!O!sddddssdddI", &PyArray_Type, &detectorAnglesArr,
- &PyArray_Type, &n1Arr, &PyArray_Type, &n2Arr, &PyArray_Type, &rcchArr,
- &detectorAxis, &cch1, &cch2, &dpixel1, &dpixel2,
- &dir1, &dir2, &tiltazimuth, &tilt,
- &lambda, &nthreads)) {
+ PyArrayObject *detectorAnglesArr = NULL, *n1Arr = NULL, *n2Arr = NULL,
+ *rcchArr = NULL, *qposArr = NULL; /* numpy arrays */
+
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!O!O!O!sddddssdddI",
+ &PyArray_Type, &detectorAnglesArr,
+ &PyArray_Type, &n1Arr,
+ &PyArray_Type, &n2Arr,
+ &PyArray_Type, &rcchArr,
+ &detectorAxis, &cch1, &cch2, &dpixel1, &dpixel2,
+ &dir1, &dir2, &tiltazimuth, &tilt,
+ &lambda, &nthreads)) {
return NULL;
}
- // check Python array dimensions and types
- PYARRAY_CHECK(detectorAnglesArr,2,NPY_DOUBLE,"detectorAngles must be a 2D double array");
- PYARRAY_CHECK(rcchArr,1,NPY_DOUBLE,"rcch must be a 1D double array");
- if (PyArray_SIZE(rcchArr) != 3) { PyErr_SetString(PyExc_ValueError,"rcch needs to be of length 3");
- return NULL; }
- PYARRAY_CHECK(n1Arr,1,NPY_DOUBLE,"n1 must be a 1D double array");
- PYARRAY_CHECK(n2Arr,1,NPY_DOUBLE,"n2 must be a 1D double array");
+ /* check Python array dimensions and types */
+ PYARRAY_CHECK(detectorAnglesArr, 2, NPY_DOUBLE,
+ "detectorAngles must be a 2D double array");
+ PYARRAY_CHECK(rcchArr, 1, NPY_DOUBLE,
+ "rcch must be a 1D double array");
+ if (PyArray_SIZE(rcchArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "rcch needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(n1Arr, 1, NPY_DOUBLE, "n1 must be a 1D double array");
+ PYARRAY_CHECK(n2Arr, 1, NPY_DOUBLE, "n2 must be a 1D double array");
- Npoints = PyArray_DIMS(detectorAnglesArr)[0];
+ Npoints = (int) PyArray_DIMS(detectorAnglesArr)[0];
if (PyArray_SIZE(n1Arr) != Npoints || PyArray_SIZE(n2Arr) != Npoints) {
- PyErr_SetString(PyExc_ValueError,"n1,n2 must be of length Npoints");
- return NULL; }
- Nd = PyArray_DIMS(detectorAnglesArr)[1];
+ PyErr_SetString(PyExc_ValueError, "n1, n2 must be of length Npoints");
+ return NULL;
+ }
+ Nd = (int) PyArray_DIMS(detectorAnglesArr)[1];
detectorAngles = (double *) PyArray_DATA(detectorAnglesArr);
rcch = (double *) PyArray_DATA(rcchArr);
n1 = (double *) PyArray_DATA(n1Arr);
n2 = (double *) PyArray_DATA(n2Arr);
- // derived values from input parameters
- f=M_2PI/lambda;
+ /* derived values from input parameters */
+ f = M_2PI / lambda;
- // create output ndarray
+ /* create output ndarray */
nout[0] = Npoints;
nout[1] = 3;
qposArr = (PyArrayObject *) PyArray_SimpleNew(2, nout, NPY_DOUBLE);
qpos = (double *) PyArray_DATA(qposArr);
#ifdef __OPENMP__
- //set openmp thread numbers dynamically
+ /* set openmp thread numbers dynamically */
OMPSETNUMTHREADS(nthreads);
#endif
- // arrays with function pointers to rotation matrix functions
- detectorRotation = (fp_rot*) malloc(Nd*sizeof(fp_rot));
+ /* arrays with function pointers to rotation matrix functions */
+ detectorRotation = (fp_rot*) malloc(Nd * sizeof(fp_rot));
- // determine axes directions
- if(determine_axes_directions(detectorRotation,detectorAxis,Nd) != 0) { return NULL; }
+ /* determine axes directions */
+ if (determine_axes_directions(detectorRotation, detectorAxis, Nd) != 0) {
+ return NULL;
+ }
- veccopy(r_i,rcch);
+ veccopy(r_i, rcch);
normalize(r_i);
- // determine detector pixel vector
- if(determine_detector_pixel(rpixel1, dir1, dpixel1, r_i, 0.) != 0) { return NULL; }
- if(determine_detector_pixel(rpixel2, dir2, dpixel2, r_i, 0.) != 0) { return NULL; }
+ /* determine detector pixel vector */
+ if (determine_detector_pixel(rpixel1, dir1, dpixel1, r_i, 0.) != 0) {
+ return NULL;
+ }
+ if (determine_detector_pixel(rpixel2, dir2, dpixel2, r_i, 0.) != 0) {
+ return NULL;
+ }
- // rotate detector pixel vectors according to tilt
- veccopy(rtemp,rpixel1);
+ /* rotate detector pixel vectors according to tilt */
+ veccopy(rtemp, rpixel1);
normalize(rtemp);
- vecmul(rtemp,cos(tiltazimuth+M_PI/2.));
+ vecmul(rtemp, cos(tiltazimuth + M_PI / 2.));
- veccopy(rtemp2,rpixel2);
+ veccopy(rtemp2, rpixel2);
normalize(rtemp2);
- vecmul(rtemp2,sin(tiltazimuth+M_PI/2.));
+ vecmul(rtemp2, sin(tiltazimuth + M_PI / 2.));
- sumvec(rtemp,rtemp2); // tiltaxis (rotation axis) now stored in rtemp
+ sumvec(rtemp, rtemp2); /* tiltaxis (rotation axis) now stored in rtemp */
- rotation_arb(tilt,rtemp,mtemp); // rotation matrix now in mtemp
+ rotation_arb(tilt, rtemp, mtemp); /* rotation matrix now in mtemp */
- // rotate detector pixel directions
- veccopy(rtemp,rpixel1);
- matvec(mtemp,rtemp,rpixel1);
- veccopy(rtemp,rpixel2);
- matvec(mtemp,rtemp,rpixel2);
+ /* rotate detector pixel directions */
+ veccopy(rtemp, rpixel1);
+ matvec(mtemp, rtemp, rpixel1);
+ veccopy(rtemp, rpixel2);
+ matvec(mtemp, rtemp, rpixel2);
- // calculate center channel position in detector plane
- for(k=0; k<3; ++k)
- rcchp[k] = rpixel1[k]*cch1 + rpixel2[k]*cch2;
+ /* calculate center channel position in detector plane */
+ for (k = 0; k < 3; ++k) {
+ rcchp[k] = rpixel1[k] * cch1 + rpixel2[k] * cch2;
+ }
- // calculate rotation matices and perform rotations
+ /* calculate rotation matices and perform rotations */
#pragma omp parallel for default(shared) \
- private(i,j,k,mtemp,md,rd,rtemp) \
+ private(i, j, k, mtemp, md, rd, rtemp) \
schedule(static)
- for(i=0; i<Npoints; ++i) {
- // determine detector rotations
+ for (i = 0; i < Npoints; ++i) {
+ /* determine detector rotations */
ident(md);
- for (j=0; j<Nd; ++j) {
- detectorRotation[j](detectorAngles[Nd*i+j],mtemp);
- matmul(md,mtemp);
+ for (j = 0; j < Nd; ++j) {
+ detectorRotation[j](detectorAngles[Nd * i + j], mtemp);
+ matmul(md, mtemp);
+ }
+ /* md contains the detector rotation matrix */
+ /* calculate momentum transfer for the detector pixel n1[i], n2[i] */
+ for (k = 0; k < 3; ++k) {
+ rd[k] = n1[i] * rpixel1[k] + n2[i] * rpixel2[k] - rcchp[k];
}
- // md contains the detector rotation matrix
- // calculate momentum transfer for the detector pixel n1[i],n2[i]
- for (k=0; k<3; ++k)
- rd[k] = n1[i]*rpixel1[k] + n2[i]*rpixel2[k] - rcchp[k];
- sumvec(rd,rcch);
+ sumvec(rd, rcch);
normalize(rd);
- // rd contains detector pixel direction, r_i contains primary beam direction
- matvec(md,rd,rtemp);
- diffvec(rtemp,r_i);
- vecmul(rtemp,f);
- // save momentum transfer to output
- veccopy(&qpos[3*i], rtemp);
+ /* rd contains detector pixel direction,
+ * r_i contains primary beam direction */
+ matvec(md, rd, rtemp);
+ diffvec(rtemp, r_i);
+ vecmul(rtemp, f);
+ /* save momentum transfer to output */
+ veccopy(&qpos[3 * i], rtemp);
}
- // return output array
+ /* clean up */
+ Py_DECREF(detectorAnglesArr);
+ Py_DECREF(n1Arr);
+ Py_DECREF(n2Arr);
+ Py_DECREF(rcchArr);
+
+ /* return output array */
return PyArray_Return(qposArr);
}
@@ -1109,15 +1935,18 @@ PyObject* ang2q_conversion_area_pixel2(PyObject *self, PyObject *args)
/* conversion of Npoints of detector positions to Q
* for a area detector with a given pixel size mounted along one of
* the coordinate axis. This function only calculates the q-position for the
- * pairs of pixel numbers (n1,n2) given in the input and should therefore be
- * used only for detector calibration purposes.
+ * pairs of pixel numbers (n1, n2) given in the input and should therefore
+ * be used only for detector calibration purposes.
*
- * This variant of this function also takes a sample orientation matrix as well as the sample goniometer
- * as input to allow for a simultaneous fit of reference samples orientation
+ * This variant of this function also takes a sample orientation matrix as
+ * well as the sample goniometer as input to allow for a simultaneous fit
+ * of reference samples orientation
*
* Interface:
- * sampleAngles .... angular positions of the sample goniometer (Npoints,Ns)
- * detectorAngles .. angular positions of the detector goniometer (Npoints,Nd)
+ * sampleAngles .... angular positions of the sample goniometer
+ * (Npoints, Ns)
+ * detectorAngles .. angular positions of the detector goniometer
+ * (Npoints, Nd)
* n1 .............. detector pixel numbers dim1 (Npoints)
* n2 .............. detector pixel numbers dim2 (Npoints)
* rcch ............ direction + distance of center pixel (angles zero)
@@ -1125,65 +1954,86 @@ PyObject* ang2q_conversion_area_pixel2(PyObject *self, PyObject *args)
* detectorAxis .... string with detector axis directions
* cch1 ............ center channel of the detector
* cch2 ............ center channel of the detector
- * dpixel1 ......... width of one pixel in first direction, same unit as distance rcch
- * dpixel2 ......... width of one pixel in second direction, same unit as distance rcch
+ * dpixel1 ......... width of one pixel in first direction, same unit as
+ * distance rcch
+ * dpixel2 ......... width of one pixel in second direction, same unit as
+ * distance rcch
* dir1 ............ first direction of the detector, e.g.: "x+"
* dir2 ............ second direction of the detector, e.g.: "z+"
* tiltazimuth ..... azimuth of the tilt
- * tilt ............ tilt of the detector plane (rotation around axis normal to the direction
- * given by the tiltazimuth
- * UB .............. orientation matrix and reciprocal space conversion of investigated crystal (3,3)
+ * tilt ............ tilt of the detector plane (rotation around axis
+ * normal to the direction given by the tiltazimuth
+ * UB .............. orientation matrix and reciprocal space conversion
+ * of the investigated crystal (3, 3)
* lambda .......... wavelength of the used x-rays
- * nthreads ........ number of threads to use in parallel section of the code
+ * nthreads ........ number of threads to use in parallel section of the
+ * code
*
* Returns
* -------
- * qpos ............ momentum transfer (Npoints,3)
+ * qpos ............ momentum transfer (Npoints, 3)
* */
{
- double mtemp[9],mtemp2[9], ms[9], md[9]; //matrices
- double rd[3],rpixel1[3],rpixel2[3],rcchp[3]; // detector position
- double r_i[3],rtemp[3],rtemp2[3]; //r_i: center channel direction
- int i,j,k; // loop indices
- int Ns,Nd; // number of sample/detector circles
- int Npoints; // number of angular positions
- unsigned int nthreads; // number of threads to use
- double f,lambda,cch1,cch2,dpixel1,dpixel2,tilt,tiltazimuth; // x-ray wavelength, f=M_2PI/lambda and detector parameters
- char *sampleAxis,*detectorAxis,*dir1,*dir2; // string with sample and detector axis, and detector direction
- double *sampleAngles, *detectorAngles, *n1, *n2, *rcch, *UB, *qpos; // c-arrays for further usage
+ double mtemp[9], mtemp2[9], ms[9], md[9]; /* matrices */
+ double rd[3], rpixel1[3], rpixel2[3], rcchp[3]; /* detector position */
+ double r_i[3], rtemp[3], rtemp2[3]; /* r_i: center channel direction */
+ int i, j, k; /* loop indices */
+ int Ns, Nd; /* number of sample / detector circles */
+ int Npoints; /* number of angular positions */
+ unsigned int nthreads; /* number of threads to use */
+ /* x-ray wavelength, f = M_2PI / lambda and detector parameters */
+ double f, lambda, cch1, cch2, dpixel1, dpixel2, tilt, tiltazimuth;
+ /* string with sample and detector axis, and detector direction */
+ char *sampleAxis, *detectorAxis, *dir1, *dir2;
+ /* c-arrays */
+ double *sampleAngles, *detectorAngles, *n1, *n2, *rcch, *UB, *qpos;
fp_rot *sampleRotation;
fp_rot *detectorRotation;
npy_intp nout[2];
- PyArrayObject *sampleAnglesArr=NULL, *detectorAnglesArr=NULL, *n1Arr=NULL, *n2Arr=NULL, *rcchArr=NULL, *UBArr=NULL, *qposArr=NULL; // numpy arrays
-
- // Python argument conversion code
- if (!PyArg_ParseTuple(args, "O!O!O!O!O!ssddddssddO!dI", &PyArray_Type, &sampleAnglesArr, &PyArray_Type, &detectorAnglesArr,
- &PyArray_Type, &n1Arr, &PyArray_Type, &n2Arr, &PyArray_Type, &rcchArr,
- &sampleAxis, &detectorAxis, &cch1, &cch2, &dpixel1, &dpixel2,
- &dir1, &dir2, &tiltazimuth, &tilt, &PyArray_Type, &UBArr,
- &lambda, &nthreads)) {
+ PyArrayObject *sampleAnglesArr = NULL, *detectorAnglesArr = NULL,
+ *n1Arr = NULL, *n2Arr = NULL, *rcchArr = NULL,
+ *UBArr = NULL, *qposArr = NULL; /* numpy arrays */
+
+ /* Python argument conversion code */
+ if (!PyArg_ParseTuple(args, "O!O!O!O!O!ssddddssddO!dI",
+ &PyArray_Type, &sampleAnglesArr,
+ &PyArray_Type, &detectorAnglesArr,
+ &PyArray_Type, &n1Arr, &PyArray_Type, &n2Arr,
+ &PyArray_Type, &rcchArr,
+ &sampleAxis, &detectorAxis, &cch1, &cch2,
+ &dpixel1, &dpixel2, &dir1, &dir2, &tiltazimuth,
+ &tilt, &PyArray_Type, &UBArr,
+ &lambda, &nthreads)) {
return NULL;
}
- // check Python array dimensions and types
- PYARRAY_CHECK(sampleAnglesArr,2,NPY_DOUBLE,"sampleAngles must be a 2D double array");
- PYARRAY_CHECK(detectorAnglesArr,2,NPY_DOUBLE,"detectorAngles must be a 2D double array");
- PYARRAY_CHECK(rcchArr,1,NPY_DOUBLE,"rcch must be a 1D double array");
- if (PyArray_SIZE(rcchArr) != 3) { PyErr_SetString(PyExc_ValueError,"rcch needs to be of length 3");
- return NULL; }
- PYARRAY_CHECK(UBArr,2,NPY_DOUBLE,"UB must be a 2D double array");
+ /* check Python array dimensions and types */
+ PYARRAY_CHECK(sampleAnglesArr, 2, NPY_DOUBLE,
+ "sampleAngles must be a 2D double array");
+ PYARRAY_CHECK(detectorAnglesArr, 2, NPY_DOUBLE,
+ "detectorAngles must be a 2D double array");
+ PYARRAY_CHECK(rcchArr, 1, NPY_DOUBLE,
+ "rcch must be a 1D double array");
+ if (PyArray_SIZE(rcchArr) != 3) {
+ PyErr_SetString(PyExc_ValueError, "rcch needs to be of length 3");
+ return NULL;
+ }
+ PYARRAY_CHECK(UBArr, 2, NPY_DOUBLE, "UB must be a 2D double array");
if (PyArray_DIMS(UBArr)[0] != 3 || PyArray_DIMS(UBArr)[1] != 3) {
- PyErr_SetString(PyExc_ValueError,"UB must be of shape (3,3)"); return NULL; }
- PYARRAY_CHECK(n1Arr,1,NPY_DOUBLE,"n1 must be a 1D double array");
- PYARRAY_CHECK(n2Arr,1,NPY_DOUBLE,"n2 must be a 1D double array");
+ PyErr_SetString(PyExc_ValueError, "UB must be of shape (3, 3)");
+ return NULL;
+ }
+ PYARRAY_CHECK(n1Arr, 1, NPY_DOUBLE, "n1 must be a 1D double array");
+ PYARRAY_CHECK(n2Arr, 1, NPY_DOUBLE, "n2 must be a 1D double array");
- Npoints = PyArray_DIMS(detectorAnglesArr)[0];
+ Npoints = (int) PyArray_DIMS(detectorAnglesArr)[0];
if (PyArray_SIZE(n1Arr) != Npoints || PyArray_SIZE(n2Arr) != Npoints) {
- PyErr_SetString(PyExc_ValueError,"n1,n2 must be of length Npoints");
- return NULL; }
- Nd = PyArray_DIMS(detectorAnglesArr)[1];
- Ns = PyArray_DIMS(sampleAnglesArr)[1];
+ PyErr_SetString(PyExc_ValueError, "n1, n2 must be of length Npoints");
+ return NULL;
+ }
+ Nd = (int) PyArray_DIMS(detectorAnglesArr)[1];
+ Ns = (int) PyArray_DIMS(sampleAnglesArr)[1];
detectorAngles = (double *) PyArray_DATA(detectorAnglesArr);
sampleAngles = (double *) PyArray_DATA(sampleAnglesArr);
@@ -1192,99 +2042,117 @@ PyObject* ang2q_conversion_area_pixel2(PyObject *self, PyObject *args)
n1 = (double *) PyArray_DATA(n1Arr);
n2 = (double *) PyArray_DATA(n2Arr);
- // derived values from input parameters
- f=M_2PI/lambda;
+ /* derived values from input parameters */
+ f = M_2PI / lambda;
- // create output ndarray
+ /* create output ndarray */
nout[0] = Npoints;
nout[1] = 3;
qposArr = (PyArrayObject *) PyArray_SimpleNew(2, nout, NPY_DOUBLE);
qpos = (double *) PyArray_DATA(qposArr);
#ifdef __OPENMP__
- //set openmp thread numbers dynamically
+ /* set openmp thread numbers dynamically */
OMPSETNUMTHREADS(nthreads);
#endif
- // arrays with function pointers to rotation matrix functions
- sampleRotation = (fp_rot*) malloc(Ns*sizeof(fp_rot));
- detectorRotation = (fp_rot*) malloc(Nd*sizeof(fp_rot));
+ /* arrays with function pointers to rotation matrix functions */
+ sampleRotation = (fp_rot*) malloc(Ns * sizeof(fp_rot));
+ detectorRotation = (fp_rot*) malloc(Nd * sizeof(fp_rot));
- // determine axes directions
- if(determine_axes_directions(sampleRotation,sampleAxis,Ns) != 0) { return NULL; }
- if(determine_axes_directions(detectorRotation,detectorAxis,Nd) != 0) { return NULL; }
+ /* determine axes directions */
+ if (determine_axes_directions(sampleRotation, sampleAxis, Ns) != 0) {
+ return NULL;
+ }
+ if (determine_axes_directions(detectorRotation, detectorAxis, Nd) != 0) {
+ return NULL;
+ }
- veccopy(r_i,rcch);
+ veccopy(r_i, rcch);
normalize(r_i);
- // determine detector pixel vector
- if(determine_detector_pixel(rpixel1, dir1, dpixel1, r_i, 0.) != 0) { return NULL; }
- if(determine_detector_pixel(rpixel2, dir2, dpixel2, r_i, 0.) != 0) { return NULL; }
+ /* determine detector pixel vector */
+ if (determine_detector_pixel(rpixel1, dir1, dpixel1, r_i, 0.) != 0) {
+ return NULL;
+ }
+ if (determine_detector_pixel(rpixel2, dir2, dpixel2, r_i, 0.) != 0) {
+ return NULL;
+ }
- // rotate detector pixel vectors according to tilt
- veccopy(rtemp,rpixel1);
+ /* rotate detector pixel vectors according to tilt */
+ veccopy(rtemp, rpixel1);
normalize(rtemp);
- vecmul(rtemp,cos(tiltazimuth+M_PI/2.));
+ vecmul(rtemp, cos(tiltazimuth + M_PI / 2.));
- veccopy(rtemp2,rpixel2);
+ veccopy(rtemp2, rpixel2);
normalize(rtemp2);
- vecmul(rtemp2,sin(tiltazimuth+M_PI/2.));
+ vecmul(rtemp2, sin(tiltazimuth + M_PI / 2.));
- sumvec(rtemp,rtemp2); // tiltaxis (rotation axis) now stored in rtemp
+ sumvec(rtemp, rtemp2); /* tiltaxis (rotation axis) now stored in rtemp */
- rotation_arb(tilt,rtemp,mtemp); // rotation matrix now in mtemp
+ rotation_arb(tilt, rtemp, mtemp); /* rotation matrix now in mtemp */
- // rotate detector pixel directions
- veccopy(rtemp,rpixel1);
- matvec(mtemp,rtemp,rpixel1);
- veccopy(rtemp,rpixel2);
- matvec(mtemp,rtemp,rpixel2);
+ /* rotate detector pixel directions */
+ veccopy(rtemp, rpixel1);
+ matvec(mtemp, rtemp, rpixel1);
+ veccopy(rtemp, rpixel2);
+ matvec(mtemp, rtemp, rpixel2);
- // calculate center channel position in detector plane
- for(k=0; k<3; ++k)
- rcchp[k] = rpixel1[k]*cch1 + rpixel2[k]*cch2;
+ /* calculate center channel position in detector plane */
+ for (k = 0; k < 3; ++k) {
+ rcchp[k] = rpixel1[k] * cch1 + rpixel2[k] * cch2;
+ }
- // calculate rotation matices and perform rotations
+ /* calculate rotation matices and perform rotations */
#pragma omp parallel for default(shared) \
- private(i,j,k,mtemp,mtemp2,ms,md,rd,rtemp) \
+ private(i, j, k, mtemp, mtemp2, ms, md, rd, rtemp) \
schedule(static)
- for(i=0; i<Npoints; ++i) {
- // determine sample rotations
+ for (i = 0; i < Npoints; ++i) {
+ /* determine sample rotations */
ident(mtemp);
- for(j=0; j<Ns; ++j) {
- sampleRotation[j](sampleAngles[Ns*i+j],mtemp2);
- matmul(mtemp,mtemp2);
+ for (j = 0; j < Ns; ++j) {
+ sampleRotation[j](sampleAngles[Ns * i + j], mtemp2);
+ matmul(mtemp, mtemp2);
}
- // apply rotation of orientation matrix
- matmul(mtemp,UB);
- // determine inverse matrix
- inversemat(mtemp,ms);
+ /* apply rotation of orientation matrix */
+ matmul(mtemp, UB);
+ /* determine inverse matrix */
+ inversemat(mtemp, ms);
- // determine detector rotations
+ /* determine detector rotations */
ident(md);
- for (j=0; j<Nd; ++j) {
- detectorRotation[j](detectorAngles[Nd*i+j],mtemp);
- matmul(md,mtemp);
+ for (j = 0; j < Nd; ++j) {
+ detectorRotation[j](detectorAngles[Nd * i + j], mtemp);
+ matmul(md, mtemp);
}
- // ms contains now the inverse rotation matrix for the sample circles
- // md contains the detector rotation matrix
- // calculate the momentum transfer for a certain detector pixel
- for (k=0; k<3; ++k)
- rd[k] = n1[i]*rpixel1[k] + n2[i]*rpixel2[k] - rcchp[k];
- sumvec(rd,rcch);
+ /* ms contains now the inverse rotation matrix for the sample circles
+ * md contains the detector rotation matrix
+ * calculate the momentum transfer for a certain detector pixel */
+ for (k = 0; k < 3; ++k) {
+ rd[k] = n1[i] * rpixel1[k] + n2[i] * rpixel2[k] - rcchp[k];
+ }
+ sumvec(rd, rcch);
normalize(rd);
- // rd contains detector pixel direction, r_i contains primary beam direction
- matvec(md,rd,rtemp);
- diffvec(rtemp,r_i);
- vecmul(rtemp,f);
- // determine momentum transfer
- matvec(ms, rtemp, &qpos[3*i]);
+ /* rd contains detector pixel direction,
+ * r_i contains primary beam direction */
+ matvec(md, rd, rtemp);
+ diffvec(rtemp, r_i);
+ vecmul(rtemp, f);
+ /* determine momentum transfer */
+ matvec(ms, rtemp, &qpos[3 * i]);
}
- // return output array
+ /* clean up */
+ Py_DECREF(detectorAnglesArr);
+ Py_DECREF(n1Arr);
+ Py_DECREF(n2Arr);
+ Py_DECREF(rcchArr);
+ Py_DECREF(sampleAnglesArr);
+ Py_DECREF(UBArr);
+
+ /* return output array */
return PyArray_Return(qposArr);
}
-#undef PY_ARRAY_UNIQUE_SYMBOL
diff --git a/xrayutilities/src/qconversion.h b/xrayutilities/src/qconversion.h
index aa48edf..a4bd261 100644
--- a/xrayutilities/src/qconversion.h
+++ b/xrayutilities/src/qconversion.h
@@ -16,30 +16,16 @@
*
* Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
*/
-
#pragma once
-#ifndef M_PI
-# define M_PI 3.14159265358979323846
-#endif
-#define M_2PI (2*M_PI)
+#include "xrayutilities.h"
-#define cdeg2rad (M_PI/180.)
-#define crad2deg (180./M_PI)
+#define cdeg2rad (M_PI / 180.)
+#define crad2deg (180. / M_PI)
-#define deg2rad(ang) (ang*cdeg2rad)
-#define rad2deg(rad) (rad*crad2deg)
+#define deg2rad(ang) (ang * cdeg2rad)
+#define rad2deg(rad) (rad * crad2deg)
-/* 'extern inline' seems to work only on newer version of gcc (>4.6 tested)
- * gcc 4.1 seems to need this empty, i am not sure if there is a speed gain
- * by inlining since the calls to those functions are anyhow built dynamically
- * for compatibility keep this empty unless you can test with several compilers */
-#define INLINE
-#ifdef _WIN32
-#define RESTRICT
-#else
-#define RESTRICT restrict
-#endif
/* ###################################
* matrix vector operations for
@@ -49,9 +35,9 @@
INLINE void ident(double *m);
-INLINE void sumvec(double *RESTRICT v1,double *RESTRICT v2);
+INLINE void sumvec(double *RESTRICT v1, double *RESTRICT v2);
-INLINE void diffvec(double *RESTRICT v1,double *RESTRICT v2);
+INLINE void diffvec(double *RESTRICT v1, double *RESTRICT v2);
INLINE double norm(double *v);
@@ -61,21 +47,25 @@ INLINE void veccopy(double *RESTRICT v1, double *RESTRICT v2);
INLINE void vecmul(double *RESTRICT r, double a);
-INLINE void cross(double *RESTRICT v1, double *RESTRICT v2, double *RESTRICT r);
+INLINE void cross(double *RESTRICT v1, double *RESTRICT v2,
+ double *RESTRICT r);
-INLINE void vecmatcross(double *RESTRICT v, double *RESTRICT m, double *RESTRICT mr);
+INLINE void vecmatcross(double *RESTRICT v, double *RESTRICT m,
+ double *RESTRICT mr);
INLINE void matmul(double *RESTRICT m1, double *RESTRICT m2);
INLINE void matmulc(double *RESTRICT m, double c);
-INLINE void matvec(double *RESTRICT m, double *RESTRICT v, double *RESTRICT r);
+INLINE void matvec(double *RESTRICT m, double *RESTRICT v,
+ double *RESTRICT r);
-INLINE void tensorprod(double *RESTRICT v1, double *RESTRICT v2, double *RESTRICT m);
+INLINE void tensorprod(double *RESTRICT v1, double *RESTRICT v2,
+ double *RESTRICT m);
-INLINE void summat(double *RESTRICT m1,double *RESTRICT m2);
+INLINE void summat(double *RESTRICT m1, double *RESTRICT m2);
-INLINE void diffmat(double *RESTRICT m1,double *RESTRICT m2);
+INLINE void diffmat(double *RESTRICT m1, double *RESTRICT m2);
INLINE void inversemat(double *RESTRICT m, double *RESTRICT i);
@@ -92,27 +82,29 @@ INLINE double determinant(double *RESTRICT m);
# supplied
################################################*/
-typedef void (*fp_rot)(double,double *);
+typedef void (*fp_rot)(double, double *);
-INLINE void rotation_xp(double a,double *mat);
-INLINE void rotation_yp(double a,double *mat);
-INLINE void rotation_zp(double a,double *mat);
+INLINE void rotation_xp(double a, double *mat);
+INLINE void rotation_yp(double a, double *mat);
+INLINE void rotation_zp(double a, double *mat);
-INLINE void rotation_xm(double a,double *mat);
-INLINE void rotation_ym(double a,double *mat);
-INLINE void rotation_zm(double a,double *mat);
+INLINE void rotation_xm(double a, double *mat);
+INLINE void rotation_ym(double a, double *mat);
+INLINE void rotation_zm(double a, double *mat);
INLINE void rotation_kappa(double a, double *mat);
-INLINE void rotation_arb(double a,double *RESTRICT e,double *RESTRICT mat);
+INLINE void rotation_arb(double a, double *RESTRICT e, double *RESTRICT mat);
/*##############################################
# functions needed for reciprocal space converions
################################################*/
-int determine_axes_directions(fp_rot *fp_circles,char *stringAxis,int n);
-int determine_detector_pixel(double *rpixel,char *dir, double dpixel, double *r_i, double tilt);
+int determine_axes_directions(fp_rot *fp_circles, char *stringAxis,
+ unsigned int n);
+int determine_detector_pixel(double *rpixel, char *dir, double dpixel,
+ double *r_i, double tilt);
int print_matrix(double *m);
int print_vector(double *m);
diff --git a/xrayutilities/src/xrayutilities.h b/xrayutilities/src/xrayutilities.h
new file mode 100644
index 0000000..5207d10
--- /dev/null
+++ b/xrayutilities/src/xrayutilities.h
@@ -0,0 +1,110 @@
+/*
+ * This file is part of xrayutilities.
+ *
+ * xrayutilities is free software; you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation; either version 2 of the License, or
+ * (at your option) any later version.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with this program; if not, see <http://www.gnu.org/licenses/>.
+ *
+ * Copyright (C) 2014 Eugen Wintersberger <eugen.wintersberger at gmail.com>
+*/
+#pragma once
+
+#include <Python.h>
+#include <math.h>
+
+/*****************************************************************************
+ * NUMPY specific macros and header files
+ ****************************************************************************/
+/*
+ * need to make some definitions before loading the arrayobject.h
+ * header file
+ */
+#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
+#define PY_ARRAY_UNIQUE_SYMBOL XU_UNIQUE_SYMBOL
+#define NO_IMPORT_ARRAY
+#include <numpy/arrayobject.h>
+
+/*
+ * set numpy API specific macros
+ */
+#if NPY_FEATURE_VERSION < 0x00000007
+ #define NPY_ARRAY_ALIGNED NPY_ALIGNED
+ #define NPY_ARRAY_C_CONTIGUOUS NPY_C_CONTIGUOUS
+#endif
+
+/*
+ * define a macro to check a numpy array. This should mabye go into a
+ * function in future.
+ */
+#define PYARRAY_CHECK(array, dims, type, msg) \
+ array = (PyArrayObject *) PyArray_FROM_OTF((PyObject *) array, \
+ type, \
+ NPY_ARRAY_C_CONTIGUOUS | \
+ NPY_ARRAY_ALIGNED); \
+ if (PyArray_NDIM(array) != dims || \
+ PyArray_TYPE(array) != type) {\
+ PyErr_SetString(PyExc_ValueError, msg); \
+ return NULL; \
+ }
+
+
+/*****************************************************************************
+ * Windows build related macros
+ ****************************************************************************/
+/* 'extern inline' seems to work only on newer version of gcc (>4.6 tested)
+ * gcc 4.1 seems to need this empty, i am not sure if there is a speed gain
+ * by inlining since the calls to those functions are anyhow built dynamically
+ * for compatibility keep this empty unless you can test with several compilers */
+#define INLINE
+#ifdef _WIN32
+#define RESTRICT
+#else
+#define RESTRICT restrict
+#endif
+
+
+/*
+ * some stuff we need for the Windows build
+ */
+#ifdef _WIN32
+ #ifndef __MINGW32__
+ #include <float.h>
+ #define isnan _isnan
+ #endif
+
+#endif
+
+/*****************************************************************************
+ * general purpose macros
+ ****************************************************************************/
+/*
+ * if M_PI is not set we do this here
+ */
+#ifndef M_PI
+# define M_PI 3.14159265358979323846
+#endif
+#define M_2PI (2 * M_PI)
+
+
+/*****************************************************************************
+ * OpenMP related macros
+ ****************************************************************************/
+/*
+ * include OpenMP header is required
+ */
+#ifdef __OPENMP__
+#include <omp.h>
+#endif
+
+#define OMPSETNUMTHREADS(nth) \
+ if (nth == 0) omp_set_num_threads(omp_get_max_threads());\
+ else omp_set_num_threads(nth);
diff --git a/xrayutilities/tests/test_HXRD.py b/xrayutilities/tests/test_HXRD.py
new file mode 100644
index 0000000..e8798d0
--- /dev/null
+++ b/xrayutilities/tests/test_HXRD.py
@@ -0,0 +1,63 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import xrayutilities as xu
+import numpy
+import unittest
+
+
+class TestQ2Ang_HXRD(unittest.TestCase):
+
+ def setUp(self):
+ self.mat = xu.materials.GeTe
+ qconv = xu.QConversion(['x+', 'y+', 'z-'], 'x+', [0, 1, 0])
+ inp = numpy.cross(self.mat.Q(1, -1, 0), self.mat.Q(1, 1, 1))
+ self.hxrd = xu.HXRD(inp, self.mat.Q(1, 1, 1), qconv=qconv)
+ self.hkltest = (1, 3, 2)
+
+ def test_Q2Ang_hxrd_point(self):
+ ang = self.hxrd.Q2Ang(self.mat.Q(self.hkltest))
+ qout = self.hxrd.Ang2HKL(*ang, mat=self.mat)
+ for i in range(3):
+ self.assertAlmostEqual(qout[i], self.hkltest[i], places=10)
+
+ def test_Q2Ang_hxrd_geom_hi_lo(self):
+ ang = self.hxrd.Q2Ang(self.mat.Q(self.hkltest), geometry='hi_lo')
+ qout = self.hxrd.Ang2HKL(*ang, mat=self.mat)
+ for i in range(3):
+ self.assertAlmostEqual(qout[i], self.hkltest[i], places=10)
+
+ def test_Q2Ang_hxrd_geom_lo_hi(self):
+ ang = self.hxrd.Q2Ang(self.mat.Q(self.hkltest), geometry='lo_hi')
+ qout = self.hxrd.Ang2HKL(*ang, mat=self.mat)
+ for i in range(3):
+ self.assertAlmostEqual(qout[i], self.hkltest[i], places=10)
+
+ def test_Q2Ang_hxrd_geom_real(self):
+ ang = self.hxrd.Q2Ang(self.mat.Q(self.hkltest), geometry='real')
+ qout = self.hxrd.Ang2HKL(*ang, mat=self.mat)
+ for i in range(3):
+ self.assertAlmostEqual(qout[i], self.hkltest[i], places=10)
+
+ def test_Q2Ang_hxrd_geom_realTilt(self):
+ ang = self.hxrd.Q2Ang(self.mat.Q(self.hkltest), geometry='realTilt')
+ qout = self.hxrd.Ang2HKL(*ang, mat=self.mat)
+ for i in range(3):
+ self.assertAlmostEqual(qout[i], self.hkltest[i], places=10)
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/xrayutilities/tests/test_NonCOP.py b/xrayutilities/tests/test_NonCOP.py
new file mode 100644
index 0000000..9f9f73c
--- /dev/null
+++ b/xrayutilities/tests/test_NonCOP.py
@@ -0,0 +1,44 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import xrayutilities as xu
+import numpy
+import unittest
+
+
+class TestQ2Ang_nonCOP(unittest.TestCase):
+
+ def setUp(self):
+ self.mat = xu.materials.Al2O3
+ self.hxrd = xu.NonCOP(self.mat.Q(1, 1, 0), self.mat.Q(0, 0, 1))
+ self.hkltest = (1, 2, 3)
+ self.hkltest2 = (-1.5, 3.1, 3)
+
+ def test_Q2Ang_nonCOP_point(self):
+ ang = self.hxrd.Q2Ang(self.mat.Q(self.hkltest))
+ qout = self.hxrd.Ang2HKL(*ang, mat=self.mat)
+ for i in range(3):
+ self.assertAlmostEqual(qout[i], self.hkltest[i], places=10)
+
+ def test_Q2Ang_nonCOP_point2(self):
+ ang = self.hxrd.Q2Ang(self.mat.Q(self.hkltest2))
+ qout = self.hxrd.Ang2HKL(*ang, mat=self.mat)
+ for i in range(3):
+ self.assertAlmostEqual(qout[i], self.hkltest2[i], places=10)
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/xrayutilities/tests/test_blockaverage.py b/xrayutilities/tests/test_blockaverage.py
index 3e99b2c..d1d3c6d 100644
--- a/xrayutilities/tests/test_blockaverage.py
+++ b/xrayutilities/tests/test_blockaverage.py
@@ -1,29 +1,55 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
import xrayutilities as xu
import numpy
import unittest
+
class TestBlockAverageFunctions(unittest.TestCase):
def setUp(self):
self.seq = numpy.random.rand(11)
self.n = 3
- self.seq2d = numpy.random.rand(10,15)
- self.n2d = (3,4)
+ self.seq2d = numpy.random.rand(10, 15)
+ self.n2d = (3, 4)
def test_blockav1d(self):
out = xu.blockAverage1D(self.seq, self.n)
self.assertEqual(out[0], numpy.average(self.seq[0:self.n]))
- self.assertEqual(out.size, numpy.ceil(self.seq.size/float(self.n)))
+ self.assertEqual(out.size, numpy.ceil(self.seq.size / float(self.n)))
def test_blockav2d(self):
out = xu.blockAverage2D(self.seq2d, self.n2d[0], self.n2d[1])
- self.assertEqual(out[0,0], numpy.average(self.seq2d[0:self.n2d[0],0:self.n2d[1]]))
- self.assertEqual(out.shape, (numpy.ceil(self.seq2d.shape[0]/float(self.n2d[0])),numpy.ceil(self.seq2d.shape[1]/float(self.n2d[1]))))
-
+ self.assertEqual(
+ out[0, 0],
+ numpy.average(self.seq2d[0:self.n2d[0], 0:self.n2d[1]]))
+ self.assertEqual(
+ out.shape,
+ (numpy.ceil(self.seq2d.shape[0] / float(self.n2d[0])),
+ numpy.ceil(self.seq2d.shape[1] / float(self.n2d[1]))))
+
def test_blockav_psd(self):
out = xu.blockAveragePSD(self.seq2d, self.n)
- self.assertEqual(out[0,0], numpy.average(self.seq2d[0,0:self.n]))
- self.assertEqual(out.shape, (self.seq2d.shape[0],numpy.ceil(self.seq2d.shape[1]/float(self.n))))
+ self.assertEqual(out[0, 0], numpy.average(self.seq2d[0, 0:self.n]))
+ self.assertEqual(
+ out.shape,
+ (self.seq2d.shape[0],
+ numpy.ceil(self.seq2d.shape[1] / float(self.n))))
if __name__ == '__main__':
- unittest.main()
+ unittest.main()
diff --git a/xrayutilities/tests/test_functions.py b/xrayutilities/tests/test_functions.py
new file mode 100644
index 0000000..c49f6c0
--- /dev/null
+++ b/xrayutilities/tests/test_functions.py
@@ -0,0 +1,93 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import xrayutilities as xu
+import numpy
+import unittest
+from scipy.integrate import quad, dblquad
+
+
+class TestMathFunctions(unittest.TestCase):
+
+ def setUp(self):
+ amp = numpy.random.rand(1)[0]
+ fwhm = numpy.random.rand(1)[0] * 1.5 + 0.1
+ self.x = numpy.arange(-3, 3, 0.0003)
+ self.p = [0., fwhm, amp, 0.]
+ self.p2d = [0., 0., fwhm, fwhm, amp, 0.,
+ 2 * numpy.pi * numpy.random.rand(1)]
+ self.sigma = fwhm / (2 * numpy.sqrt(2 * numpy.log(2)))
+
+ def test_gauss1dwidth(self):
+ p = numpy.copy(self.p)
+ p[1] = self.sigma
+ f = xu.math.Gauss1d(self.x, *p)
+ fwhm = xu.analysis.fwhm_exp(self.x, f)
+ self.assertAlmostEqual(fwhm, self.p[1], places=4)
+
+ def test_lorentz1dwidth(self):
+ p = numpy.copy(self.p)
+ f = xu.math.Lorentz1d(self.x, *p)
+ fwhm = xu.analysis.fwhm_exp(self.x, f)
+ self.assertAlmostEqual(fwhm, self.p[1], places=4)
+
+ def test_pvoigt1dwidth(self):
+ p = list(numpy.copy(self.p))
+ p += [numpy.random.rand(1), ]
+ f = xu.math.PseudoVoigt1d(self.x, *p)
+ fwhm = xu.analysis.fwhm_exp(self.x, f)
+ self.assertAlmostEqual(fwhm, self.p[1], places=4)
+
+ def test_gauss1darea(self):
+ p = numpy.copy(self.p)
+ p[1] = self.sigma
+ area = xu.math.Gauss1dArea(*p)
+ (numarea, err) = quad(
+ xu.math.Gauss1d, -numpy.inf, numpy.inf, args=tuple(p))
+ digits = int(numpy.abs(numpy.log10(err))) - 1
+ self.assertAlmostEqual(area, numarea, places=digits)
+
+ def test_lorentz1darea(self):
+ p = numpy.copy(self.p)
+ area = xu.math.Lorentz1dArea(*p)
+ (numarea, err) = quad(
+ xu.math.Lorentz1d, -numpy.inf, numpy.inf, args=tuple(p))
+ digits = int(numpy.abs(numpy.log10(err))) - 1
+ self.assertAlmostEqual(area, numarea, places=digits)
+
+ def test_pvoigt1darea(self):
+ p = list(numpy.copy(self.p))
+ p += [numpy.random.rand(1)[0], ]
+ area = xu.math.PseudoVoigt1dArea(*p)
+ (numarea, err) = quad(
+ xu.math.PseudoVoigt1d, -numpy.inf, numpy.inf, args=tuple(p))
+ digits = int(numpy.abs(numpy.log10(err))) - 1
+ self.assertAlmostEqual(area, numarea, places=digits)
+
+ def test_gauss2darea(self):
+ p = numpy.copy(self.p2d)
+ p[2] = self.sigma
+ p[3] = numpy.random.rand(1) * self.sigma
+ area = xu.math.Gauss2dArea(*p)
+ (numarea, err) = dblquad(xu.math.Gauss2d, -numpy.inf, numpy.inf,
+ lambda x: -numpy.inf, lambda x: numpy.inf,
+ args=tuple(p))
+ digits = int(numpy.abs(numpy.log10(err))) - 1
+ self.assertAlmostEqual(area, numarea, places=digits)
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/xrayutilities/tests/test_gridder1d.py b/xrayutilities/tests/test_gridder1d.py
index acf3c97..aaaf84e 100644
--- a/xrayutilities/tests/test_gridder1d.py
+++ b/xrayutilities/tests/test_gridder1d.py
@@ -1,33 +1,52 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
import xrayutilities as xu
import numpy
import unittest
+
class TestGridder1D(unittest.TestCase):
def setUp(self):
- self.num = 10
+ self.num = numpy.random.randint(10, 99)
self.xmin = 1
- self.xmax = 10
- self.x = numpy.linspace(self.xmin,self.xmax,num=self.num)
+ self.xmax = self.num
+ self.x = numpy.linspace(self.xmin, self.xmax, num=self.num)
self.data = numpy.random.rand(self.num)
self.gridder = xu.Gridder1D(self.num)
- self.gridder(self.x,self.data)
+ self.gridder(self.x, self.data)
def test_gridder1d_axis(self):
- hist,bins = numpy.histogram(self.x,bins=self.num)
- x = (bins[0:-1]+bins[1:])/2.
# test length of xaxis
- self.assertEqual(len(self.gridder.xaxis), self.num)
+ self.assertEqual(len(self.gridder.xaxis), self.num)
# test values of xaxis
for i in range(self.num):
- self.assertAlmostEqual(self.gridder.xaxis[i], x[i], places=12)
-
+ self.assertAlmostEqual(self.gridder.xaxis[i], self.x[i], places=12)
+
def test_gridder1d_data(self):
# test length of data
- self.assertEqual(len(self.gridder.gdata), self.num)
+ self.assertEqual(len(self.gridder.data), self.num)
# test values of data
for i in range(self.num):
- self.assertAlmostEqual(self.gridder.gdata[i], self.data[i], places=12)
+ self.assertAlmostEqual(
+ self.gridder.data[i],
+ self.data[i],
+ places=12)
if __name__ == '__main__':
- unittest.main()
+ unittest.main()
diff --git a/xrayutilities/tests/test_gridder2d.py b/xrayutilities/tests/test_gridder2d.py
index c009720..6f10f2b 100644
--- a/xrayutilities/tests/test_gridder2d.py
+++ b/xrayutilities/tests/test_gridder2d.py
@@ -1,48 +1,73 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
import xrayutilities as xu
import numpy
import unittest
-class TestGridder1D(unittest.TestCase):
+
+class TestGridder2D(unittest.TestCase):
def setUp(self):
self.nx = 10
- self.ny = 19 # do not change this here unless you fix also the tests cases
+ # do not change this here unless you fix also the tests cases
+ self.ny = 19
self.xmin = 1
self.xmax = 10
- self.x = numpy.linspace(self.xmin,self.xmax,num=self.nx)
+ self.x = numpy.linspace(self.xmin, self.xmax, num=self.nx)
self.y = self.x.copy()
self.data = numpy.random.rand(self.nx)
- self.gridder = xu.Gridder2D(self.nx,self.ny)
- self.gridder(self.x,self.y,self.data)
+ self.gridder = xu.Gridder2D(self.nx, self.ny)
+ self.gridder(self.x, self.y, self.data)
def test_gridder2d_xaxis(self):
# test length of xaxis
- self.assertEqual(len(self.gridder.xaxis), self.nx)
+ self.assertEqual(len(self.gridder.xaxis), self.nx)
# test values of xaxis
for i in range(self.nx):
self.assertAlmostEqual(self.gridder.xaxis[i], self.x[i], places=12)
-
+
def test_gridder2d_yaxis(self):
# test length of yaxis
- self.assertEqual(len(self.gridder.yaxis), self.ny)
+ self.assertEqual(len(self.gridder.yaxis), self.ny)
# test end values of yaxis
self.assertAlmostEqual(self.gridder.yaxis[0], self.y[0], places=12)
self.assertAlmostEqual(self.gridder.yaxis[-1], self.y[-1], places=12)
- self.assertAlmostEqual(self.gridder.yaxis[1] - self.gridder.yaxis[0], (self.xmax-self.xmin)/float(self.ny-1) , places=12)
-
+ self.assertAlmostEqual(
+ self.gridder.yaxis[1] - self.gridder.yaxis[0],
+ (self.xmax - self.xmin) / float(self.ny - 1),
+ places=12)
+
def test_gridder2d_data(self):
# test shape of data
- self.assertEqual(self.gridder.gdata.shape[0], self.nx)
- self.assertEqual(self.gridder.gdata.shape[1], self.ny)
+ self.assertEqual(self.gridder.data.shape[0], self.nx)
+ self.assertEqual(self.gridder.data.shape[1], self.ny)
# test values of data
- aj,ak = numpy.indices((self.nx,self.ny))
- aj,ak = numpy.ravel(aj),numpy.ravel(ak)
- #print self.data
- #print self.gridder.gdata
- for i in range(self.nx*self.ny):
- j,k = (aj[i],ak[i])
- if k==2*j: self.assertAlmostEqual(self.gridder.gdata[j,2*j], self.data[j], places=12)
- else: self.assertEqual(self.gridder.gdata[j,k], 0.)
+ aj, ak = numpy.indices((self.nx, self.ny))
+ aj, ak = numpy.ravel(aj), numpy.ravel(ak)
+ for i in range(self.nx * self.ny):
+ j, k = (aj[i], ak[i])
+ if k == 2 * j:
+ self.assertAlmostEqual(
+ self.gridder.data[j, 2 * j],
+ self.data[j],
+ places=12)
+ else:
+ self.assertEqual(self.gridder.data[j, k], 0.)
if __name__ == '__main__':
- unittest.main()
+ unittest.main()
diff --git a/xrayutilities/tests/test_gridder3d.py b/xrayutilities/tests/test_gridder3d.py
index 8600d55..22cea9b 100644
--- a/xrayutilities/tests/test_gridder3d.py
+++ b/xrayutilities/tests/test_gridder3d.py
@@ -1,56 +1,86 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
import xrayutilities as xu
import numpy
import unittest
+
class TestGridder3D(unittest.TestCase):
def setUp(self):
self.nx = 10
- self.ny = 19 # do not change this here unless you fix also the tests cases
+ # do not change this here unless you fix also the tests cases
+ self.ny = 19
self.nz = 10
self.xmin = 1
self.xmax = 10
- self.x = numpy.linspace(self.xmin,self.xmax,num=self.nx)
+ self.x = numpy.linspace(self.xmin, self.xmax, num=self.nx)
self.y = self.x.copy()
self.z = self.x.copy()
self.data = numpy.random.rand(self.nx)
- self.gridder = xu.Gridder3D(self.nx,self.ny,self.nz)
- self.gridder(self.x,self.y,self.z,self.data)
+ self.gridder = xu.Gridder3D(self.nx, self.ny, self.nz)
+ self.gridder(self.x, self.y, self.z, self.data)
def test_gridder3d_xaxis(self):
# test length of xaxis
- self.assertEqual(len(self.gridder.xaxis), self.nx)
+ self.assertEqual(len(self.gridder.xaxis), self.nx)
# test values of xaxis
for i in range(self.nx):
self.assertAlmostEqual(self.gridder.xaxis[i], self.x[i], places=12)
-
+
def test_gridder3d_yaxis(self):
# test length of yaxis
- self.assertEqual(len(self.gridder.yaxis), self.ny)
+ self.assertEqual(len(self.gridder.yaxis), self.ny)
# test end values of yaxis
self.assertAlmostEqual(self.gridder.yaxis[0], self.y[0], places=12)
self.assertAlmostEqual(self.gridder.yaxis[-1], self.y[-1], places=12)
- self.assertAlmostEqual(self.gridder.yaxis[1] - self.gridder.yaxis[0], (self.xmax-self.xmin)/float(self.ny-1) , places=12)
-
+ self.assertAlmostEqual(
+ self.gridder.yaxis[1] - self.gridder.yaxis[0],
+ (self.xmax - self.xmin) / float(self.ny - 1),
+ places=12)
+
def test_gridder3d_zaxis(self):
# test length of yaxis
- self.assertEqual(len(self.gridder.zaxis), self.nz)
+ self.assertEqual(len(self.gridder.zaxis), self.nz)
# test end values of yaxis
self.assertAlmostEqual(self.gridder.zaxis[0], self.z[0], places=12)
self.assertAlmostEqual(self.gridder.zaxis[-1], self.z[-1], places=12)
- self.assertAlmostEqual(self.gridder.zaxis[1] - self.gridder.zaxis[0], (self.xmax-self.xmin)/float(self.nz-1) , places=12)
-
+ self.assertAlmostEqual(
+ self.gridder.zaxis[1] - self.gridder.zaxis[0],
+ (self.xmax - self.xmin) / float(self.nz - 1),
+ places=12)
+
def test_gridder3d_data(self):
# test shape of data
- self.assertEqual(self.gridder.gdata.shape[0], self.nx)
- self.assertEqual(self.gridder.gdata.shape[1], self.ny)
+ self.assertEqual(self.gridder.data.shape[0], self.nx)
+ self.assertEqual(self.gridder.data.shape[1], self.ny)
# test values of data
- aj,ak,al = numpy.indices((self.nx,self.ny,self.nz))
- aj,ak,al = numpy.ravel(aj),numpy.ravel(ak),numpy.ravel(al)
- for i in range(self.nx*self.ny*self.nz):
- j,k,l = (aj[i],ak[i],al[i])
- if k==2*j and l==j: self.assertAlmostEqual(self.gridder.gdata[j,k,l], self.data[j], places=12)
- else: self.assertEqual(self.gridder.gdata[j,k,l], 0.)
+ aj, ak, al = numpy.indices((self.nx, self.ny, self.nz))
+ aj, ak, al = numpy.ravel(aj), numpy.ravel(ak), numpy.ravel(al)
+ for i in range(self.nx * self.ny * self.nz):
+ j, k, l = (aj[i], ak[i], al[i])
+ if k == 2 * j and l == j:
+ self.assertAlmostEqual(
+ self.gridder.data[j, k, l],
+ self.data[j],
+ places=12)
+ else:
+ self.assertEqual(self.gridder.data[j, k, l], 0.)
if __name__ == '__main__':
- unittest.main()
+ unittest.main()
diff --git a/xrayutilities/tests/test_npygridder1d.py b/xrayutilities/tests/test_npygridder1d.py
new file mode 100644
index 0000000..17ec7ca
--- /dev/null
+++ b/xrayutilities/tests/test_npygridder1d.py
@@ -0,0 +1,54 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import xrayutilities as xu
+import numpy
+import unittest
+
+
+class TestNpyGridder1D(unittest.TestCase):
+
+ def setUp(self):
+ self.num = numpy.random.randint(10, 99)
+ self.xmin = 1
+ self.xmax = self.num
+ self.x = numpy.linspace(self.xmin, self.xmax, num=self.num)
+ self.data = numpy.random.rand(self.num)
+ self.gridder = xu.npyGridder1D(self.num)
+ self.gridder(self.x, self.data)
+
+ def test_npygridder1d_axis(self):
+ hist, bins = numpy.histogram(self.x, bins=self.num)
+ x = (bins[0:-1] + bins[1:]) / 2.
+ # test length of xaxis
+ self.assertEqual(len(self.gridder.xaxis), self.num)
+ # test values of xaxis
+ for i in range(self.num):
+ self.assertAlmostEqual(self.gridder.xaxis[i], x[i], places=12)
+
+ def test_npygridder1d_data(self):
+ # test length of data
+ self.assertEqual(len(self.gridder.data), self.num)
+ # test values of data
+ for i in range(self.num):
+ self.assertAlmostEqual(
+ self.gridder.data[i],
+ self.data[i],
+ places=12)
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/xrayutilities/tests/test_qconversion.py b/xrayutilities/tests/test_qconversion.py
index 6d9f74b..9e2ff56 100644
--- a/xrayutilities/tests/test_qconversion.py
+++ b/xrayutilities/tests/test_qconversion.py
@@ -1,26 +1,44 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
import xrayutilities as xu
import numpy
import unittest
+
class TestQConversion(unittest.TestCase):
def setUp(self):
self.mat = xu.materials.Si
- self.hxrd = xu.HXRD(self.mat.Q(1,1,0),self.mat.Q(0,0,1))
- self.hklsym = (0,0,4)
- self.hklasym = (2,2,4)
+ self.hxrd = xu.HXRD(self.mat.Q(1, 1, 0), self.mat.Q(0, 0, 1))
+ self.hklsym = (0, 0, 4)
+ self.hklasym = (2, 2, 4)
def test_qconversion_point(self):
ang = self.hxrd.Q2Ang(self.mat.Q(self.hklsym))
- qout = self.hxrd.Ang2HKL(ang[0],ang[3],mat=self.mat)
+ qout = self.hxrd.Ang2HKL(ang[0], ang[3], mat=self.mat)
for i in range(3):
self.assertAlmostEqual(qout[i], self.hklsym[i], places=10)
def test_qconversion_point_asym(self):
ang = self.hxrd.Q2Ang(self.mat.Q(self.hklasym))
- qout = self.hxrd.Ang2HKL(ang[0],ang[3],mat=self.mat)
+ qout = self.hxrd.Ang2HKL(ang[0], ang[3], mat=self.mat)
for i in range(3):
self.assertAlmostEqual(qout[i], self.hklasym[i], places=10)
-
+
if __name__ == '__main__':
- unittest.main()
+ unittest.main()
diff --git a/xrayutilities/tests/test_qconversion_area.py b/xrayutilities/tests/test_qconversion_area.py
index fbce23e..30e1720 100644
--- a/xrayutilities/tests/test_qconversion_area.py
+++ b/xrayutilities/tests/test_qconversion_area.py
@@ -1,32 +1,51 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
import xrayutilities as xu
import numpy
import unittest
+
class TestQConversion(unittest.TestCase):
def setUp(self):
self.mat = xu.materials.Si
- self.hxrd = xu.HXRD(self.mat.Q(1,1,0),self.mat.Q(0,0,1))
- self.nch = (9,13)
- self.hxrd.Ang2Q.init_area('z+','x+',4,6,self.nch[0],self.nch[1],1.0,50e-6,50e-6)
- self.hklsym = (0,0,4)
- self.hklasym = (2,2,4)
+ self.hxrd = xu.HXRD(self.mat.Q(1, 1, 0), self.mat.Q(0, 0, 1))
+ self.nch = (9, 13)
+ self.hxrd.Ang2Q.init_area('z+', 'x+', 4, 6, self.nch[0], self.nch[1],
+ 1.0, 50e-6, 50e-6)
+ self.hklsym = (0, 0, 4)
+ self.hklasym = (2, 2, 4)
def test_qconversion_area(self):
ang = self.hxrd.Q2Ang(self.mat.Q(self.hklsym))
- qout = self.hxrd.Ang2HKL(ang[0],ang[3],mat=self.mat,dettype='area')
+ qout = self.hxrd.Ang2HKL(ang[0], ang[3], mat=self.mat, dettype='area')
self.assertEqual(qout[0].shape, self.nch)
for i in range(3):
q = qout[i]
- self.assertAlmostEqual(numpy.average(q), self.hklsym[i], places=6)
+ self.assertAlmostEqual(numpy.average(q), self.hklsym[i], places=6)
def test_qconversion_area_asym(self):
ang = self.hxrd.Q2Ang(self.mat.Q(self.hklasym))
- qout = self.hxrd.Ang2HKL(ang[0],ang[3],mat=self.mat,dettype='area')
+ qout = self.hxrd.Ang2HKL(ang[0], ang[3], mat=self.mat, dettype='area')
self.assertEqual(qout[0].shape, self.nch)
for i in range(3):
q = qout[i]
self.assertAlmostEqual(numpy.average(q), self.hklasym[i], places=6)
if __name__ == '__main__':
- unittest.main()
+ unittest.main()
diff --git a/xrayutilities/tests/test_qconversion_linear.py b/xrayutilities/tests/test_qconversion_linear.py
index 73dd359..427e728 100644
--- a/xrayutilities/tests/test_qconversion_linear.py
+++ b/xrayutilities/tests/test_qconversion_linear.py
@@ -1,32 +1,52 @@
+# This file is part of xrayutilities.
+#
+# xrayutilities is free software; you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation; either version 2 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program; if not, see <http://www.gnu.org/licenses/>.
+#
+# Copyright (C) 2014 Dominik Kriegner <dominik.kriegner at gmail.com>
+
import xrayutilities as xu
import numpy
import unittest
+
class TestQConversion(unittest.TestCase):
def setUp(self):
self.mat = xu.materials.Si
- self.hxrd = xu.HXRD(self.mat.Q(1,1,0),self.mat.Q(0,0,1))
+ self.hxrd = xu.HXRD(self.mat.Q(1, 1, 0), self.mat.Q(0, 0, 1))
self.nch = 9
- self.hxrd.Ang2Q.init_linear('z+',4,self.nch,1.0,50e-6,0.)
- self.hklsym = (0,0,4)
- self.hklasym = (2,2,4)
+ self.hxrd.Ang2Q.init_linear('z+', 4, self.nch, 1.0, 50e-6, 0.)
+ self.hklsym = (0, 0, 4)
+ self.hklasym = (2, 2, 4)
def test_qconversion_linear(self):
ang = self.hxrd.Q2Ang(self.mat.Q(self.hklsym))
- qout = self.hxrd.Ang2HKL(ang[0],ang[3],mat=self.mat,dettype='linear')
+ qout = self.hxrd.Ang2HKL(ang[0], ang[3], mat=self.mat,
+ dettype='linear')
self.assertEqual(qout[0].size, self.nch)
for i in range(3):
q = qout[i]
- self.assertAlmostEqual(numpy.average(q), self.hklsym[i], places=6)
+ self.assertAlmostEqual(numpy.average(q), self.hklsym[i], places=6)
def test_qconversion_linear_asym(self):
ang = self.hxrd.Q2Ang(self.mat.Q(self.hklasym))
- qout = self.hxrd.Ang2HKL(ang[0],ang[3],mat=self.mat,dettype='linear')
+ qout = self.hxrd.Ang2HKL(ang[0], ang[3], mat=self.mat,
+ dettype='linear')
self.assertEqual(qout[0].size, self.nch)
for i in range(3):
q = qout[i]
- self.assertAlmostEqual(numpy.average(q), self.hklasym[i], places=6)
+ self.assertAlmostEqual(numpy.average(q), self.hklasym[i], places=6)
if __name__ == '__main__':
- unittest.main()
+ unittest.main()
diff --git a/xrayutilities/utilities.py b/xrayutilities/utilities.py
index d828264..3cd2a11 100644
--- a/xrayutilities/utilities.py
+++ b/xrayutilities/utilities.py
@@ -25,12 +25,13 @@ import numpy
from . import config
from .utilities_noconf import *
-def maplog(inte,dynlow = "config",dynhigh = "config",**keyargs):
+
+def maplog(inte, dynlow="config", dynhigh="config", **keyargs):
"""
clips values smaller and larger as the given bounds and returns the log10
- of the input array. The bounds are given as exponent with base 10 with respect
- to the maximum in the input array.
- The function is implemented in analogy to J. Stangl's matlab implementation.
+ of the input array. The bounds are given as exponent with base 10 with
+ respect to the maximum in the input array. The function is implemented in
+ analogy to J. Stangl's matlab implementation.
Parameters
----------
@@ -58,9 +59,9 @@ def maplog(inte,dynlow = "config",dynhigh = "config",**keyargs):
dynhigh = config.DYNHIGH
if inte.max() <= 0.0:
- raise ValueError("XU.maplog: only negativ or zero values given. Log is not defined!")
- ma = inte.max()*10**(-dynhigh) # upper bound
- mi = inte.max()*10**(-dynlow) # lower bound
-
- return numpy.log10(numpy.minimum(numpy.maximum(inte,mi),ma))
+ raise ValueError("XU.maplog: only negativ or zero values given. "
+ "Log is not defined!")
+ ma = inte.max() * 10 ** (-dynhigh) # upper bound
+ mi = inte.max() * 10 ** (-dynlow) # lower bound
+ return numpy.log10(numpy.minimum(numpy.maximum(inte, mi), ma))
diff --git a/xrayutilities/utilities_noconf.py b/xrayutilities/utilities_noconf.py
index ef78aca..309736a 100644
--- a/xrayutilities/utilities_noconf.py
+++ b/xrayutilities/utilities_noconf.py
@@ -20,12 +20,24 @@ xrayutilities utilities contains a conglomeration of useful functions
this part of utilities does not need the config class
"""
+import numbers
import numpy
import scipy.constants
from .exception import InputError
-energies = {'CuKa1': 8047.82310, 'CuKa2': 8027.9117, 'CuKa12': 8041.18, 'CuKb': 8905.337, 'MoKa1': 17479.374 }
+# python 2to3 compatibility
+try:
+ basestring
+except NameError:
+ basestring = str
+
+energies = {
+ 'CuKa1': 8047.82310,
+ 'CuKa2': 8027.9117,
+ 'CuKa12': 8041.18,
+ 'CuKb': 8905.337,
+ 'MoKa1': 17479.374}
# wavelength values from International Tables of Crystallography:
# Vol C, 2nd Ed. page 203
# CuKa1: 1.54059292(45) the value in bracket is the uncertainty
@@ -34,31 +46,53 @@ energies = {'CuKa1': 8047.82310, 'CuKa2': 8027.9117, 'CuKa12': 8041.18, 'CuKb':
# CuKb: 1.392246(14)
# MoKa1: 0.70931713(41)
+
def lam2en(inp):
"""
- converts the input energy in eV to a wavelength in Angstrom
- or the input wavelength in Angstrom to an energy in eV
+ converts the input wavelength in Angstrom to an energy in eV
Parameter
---------
- inp : either an energy in eV or an wavelength in Angstrom
+ inp : wavelength in Angstrom
Returns
-------
- float, energy in eV or wavlength in Angstrom
+ float, energy in eV
Examples
--------
- >>> lambda = lam2en(8048)
>>> energy = lam2en(1.5406)
"""
# E(eV) = h*c/(e * lambda(A)) *1e10
+ inp = wavelength(inp)
+ c = scipy.constants
+ out = c.h * c.speed_of_light / (c.e * inp) * 1e10
+ return out
+
+
+def en2lam(inp):
+ """
+ converts the input energy in eV to a wavelength in Angstrom
+
+ Parameter
+ ---------
+ inp : energy in eV
+
+ Returns
+ -------
+ float, wavlength in Angstrom
+
+ Examples
+ --------
+ >>> lambda = lam2en(8048)
+ """
# lambda(A) = h*c/(e * E(eV)) *1e10
inp = energy(inp)
- out = scipy.constants.h*scipy.constants.speed_of_light/(scipy.constants.e* inp) * 1e10
-
+ c = scipy.constants
+ out = c.h * c.speed_of_light / (c.e * inp) * 1e10
return out
+
def energy(en):
"""
convert common energy names to energies in eV
@@ -68,17 +102,19 @@ def energy(en):
Parameter
---------
- en: energy (scalar ( energy in eV will be returned unchanged)
- or string with name of emission line)
+ en: energy either as scalar or array with value in eV, which
+ will be returned unchanged; or string with name of emission line
Returns
-------
energy in eV as float
"""
- if numpy.isreal(en):
+ if isinstance(en, numbers.Number):
return numpy.double(en)
- elif isinstance(en,basestring):
+ elif isinstance(en, (numpy.ndarray, list, tuple)):
+ return numpy.array(en)
+ elif isinstance(en, basestring):
return energies[en]
else:
raise InputError("wrong type for argument en")
@@ -93,8 +129,9 @@ def wavelength(wl):
Parameter
---------
- wl: wavelength (scalar ( wavelength in Angstrom will be returned unchanged)
- or string with name of emission line)
+ wl: wavelength; If scalar or array the wavelength in Angstrom will be
+ returned unchanged, string with emission name is converted to
+ wavelength
Returns
-------
@@ -102,10 +139,11 @@ def wavelength(wl):
"""
- if numpy.isreal(wl):
+ if isinstance(wl, numbers.Number):
return numpy.double(wl)
- elif isinstance(wl,basestring):
- return lam2en(energies[wl])
+ elif isinstance(wl, (numpy.ndarray, list, tuple)):
+ return numpy.array(wl)
+ elif isinstance(wl, basestring):
+ return en2lam(energies[wl])
else:
raise InputError("wrong type for argument wavelength")
-
diff --git a/xrayutilities/xrayutilities_default.conf b/xrayutilities/xrayutilities_default.conf
index 77af5db..f4a8a85 100644
--- a/xrayutilities/xrayutilities_default.conf
+++ b/xrayutilities/xrayutilities_default.conf
@@ -1,4 +1,4 @@
-# XRUTILS global default configuration
+# XRAYUTILITIES global default configuration
# default values for some properties of xrayutilities may be set
# the syntax follows the one of the ConfigParser python module,
# which is similar to .ini files
--
Alioth's /usr/local/bin/git-commit-notice on /srv/git.debian.org/git/debian-science/packages/python-xrayutilities.git
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