[python-xrayutilities] 01/14: Imported Upstream version 1.0.1
Eugen Wintersberger
eugenwintersberger-guest at alioth.debian.org
Wed Sep 18 21:20:12 UTC 2013
This is an automated email from the git hooks/post-receive script.
eugenwintersberger-guest pushed a commit to branch master
in repository python-xrayutilities.
commit 64077c34978a0b3c3cc9d2911ab7e7aa13250b06
Author: Eugen Wintersberger <eugen.wintersberger at gmail.com>
Date: Sun Sep 15 13:38:35 2013 +0200
Imported Upstream version 1.0.1
---
CHANGES.txt | 28 +
LICENSE.txt | 339 +
PKG-INFO | 166 +
README.txt | 148 +
examples/data/BaF2.cif | 228 +
examples/data/Calcite.cif | 72 +
examples/data/README.txt | 7 +
examples/data/Silicon.cif | 227 +
examples/data/bi2te3.cif | 88 +
examples/data/polefig_Ge113.xrdml | 4086 +
examples/data/rsm_1.xrdml |16923 +
examples/data/rsm_2.xrdml |16923 +
examples/data/rsm_3.xrdml |16923 +
examples/data/rsm_4.xrdml |16923 +
examples/data/rsm_5.xrdml |16923 +
examples/data/test.spec |361831 ++++++++++++++++++++
examples/xrayutilities_angular2hkl_conversion.py | 74 +
examples/xrayutilities_ccd_parameter.py | 47 +
...utilities_components_of_the_structure_factor.py | 29 +
examples/xrayutilities_define_material.py | 46 +
...yutilities_energy_dependent_structure_factor.py | 31 +
.../xrayutilities_example_plot_3D_ESRF_ID01.py | 86 +
...xrayutilities_experiment_Powder_example_Iron.py | 48 +
...ilities_experiment_Powder_signal_calculation.py | 41 +
.../xrayutilities_experiment_angle_calculation.py | 50 +
examples/xrayutilities_experiment_kappa.py | 44 +
examples/xrayutilities_export_data2vtk.py | 78 +
examples/xrayutilities_hotpixelkill_variant.py | 62 +
examples/xrayutilities_id01_functions.py | 160 +
examples/xrayutilities_io_cif_parser.py | 44 +
examples/xrayutilities_io_cif_parser_bi2te3.py | 29 +
.../xrayutilities_linear_detector_parameters.py | 36 +
.../xrayutilities_materials_Alloy_contentcalc.py | 45 +
examples/xrayutilities_orientation_matrix.py | 84 +
examples/xrayutilities_peak_angles_beamtime.py | 76 +
examples/xrayutilities_polefigure.py | 115 +
examples/xrayutilities_read_panalytical.py | 72 +
examples/xrayutilities_read_seifert.py | 45 +
examples/xrayutilities_read_spec.py | 139 +
examples/xrayutilities_reflection_strength.py | 30 +
examples/xrayutilities_user.conf | 30 +
setup.py | 103 +
xrayutilities.pdf | Bin 0 -> 594007 bytes
xrayutilities/__init__.py | 59 +
xrayutilities/analysis/__init__.py | 58 +
xrayutilities/analysis/line_cuts.py | 973 +
xrayutilities/analysis/line_cuts3d.py | 229 +
xrayutilities/analysis/misc.py | 94 +
xrayutilities/analysis/sample_align.py | 1807 +
xrayutilities/config.py | 101 +
xrayutilities/exception.py | 54 +
xrayutilities/experiment.py | 2125 +
xrayutilities/gridder.py | 171 +
xrayutilities/gridder2d.py | 134 +
xrayutilities/gridder3d.py | 135 +
xrayutilities/io/__init__.py | 48 +
xrayutilities/io/edf.py | 376 +
xrayutilities/io/imagereader.py | 220 +
xrayutilities/io/panalytical_xml.py | 236 +
xrayutilities/io/radicon.py | 284 +
xrayutilities/io/rotanode_alignment.py | 227 +
xrayutilities/io/seifert.py | 450 +
xrayutilities/io/spec.py | 1018 +
xrayutilities/io/spectra.py | 983 +
xrayutilities/materials/__init__.py | 67 +
xrayutilities/materials/_create_database.py | 40 +
xrayutilities/materials/_create_database_alt.py | 37 +
xrayutilities/materials/cif.py | 227 +
xrayutilities/materials/data/Al2O3.cif | 83 +
xrayutilities/materials/data/elements.db | Bin 0 -> 31444400 bytes
xrayutilities/materials/data/elements_alt.db | Bin 0 -> 31378536 bytes
xrayutilities/materials/database.py | 726 +
xrayutilities/materials/elements.py | 112 +
xrayutilities/materials/lattice.py | 810 +
xrayutilities/materials/material.py | 1102 +
xrayutilities/materials/predefined_materials.py | 111 +
xrayutilities/math/__init__.py | 51 +
xrayutilities/math/fit.py | 355 +
xrayutilities/math/functions.py | 291 +
xrayutilities/math/transforms.py | 401 +
xrayutilities/math/vector.py | 213 +
xrayutilities/normalize.py | 460 +
xrayutilities/src/block_average.c | 211 +
xrayutilities/src/cxrayutilities.c | 276 +
xrayutilities/src/gridder.h | 117 +
xrayutilities/src/gridder2d.c | 141 +
xrayutilities/src/gridder3d.c | 144 +
xrayutilities/src/gridder_utils.c | 64 +
xrayutilities/src/gridder_utils.h | 89 +
xrayutilities/src/qconversion.c | 1260 +
xrayutilities/src/qconversion.h | 112 +
xrayutilities/tests/test_blockaverage.py | 29 +
xrayutilities/tests/test_blockaverage.pyc | Bin 0 -> 2194 bytes
xrayutilities/tests/test_gridder1d.py | 33 +
xrayutilities/tests/test_gridder1d.pyc | Bin 0 -> 1820 bytes
xrayutilities/tests/test_gridder2d.py | 48 +
xrayutilities/tests/test_gridder2d.pyc | Bin 0 -> 2501 bytes
xrayutilities/tests/test_gridder3d.py | 56 +
xrayutilities/tests/test_gridder3d.pyc | Bin 0 -> 3080 bytes
xrayutilities/tests/test_qconversion.py | 26 +
xrayutilities/tests/test_qconversion.pyc | Bin 0 -> 1802 bytes
xrayutilities/tests/test_qconversion_area.py | 32 +
xrayutilities/tests/test_qconversion_area.pyc | Bin 0 -> 2198 bytes
xrayutilities/tests/test_qconversion_linear.py | 32 +
xrayutilities/tests/test_qconversion_linear.pyc | Bin 0 -> 2172 bytes
xrayutilities/utilities.py | 66 +
xrayutilities/utilities_noconf.py | 111 +
xrayutilities/xrayutilities_default.conf | 58 +
108 files changed, 471252 insertions(+)
diff --git a/CHANGES.txt b/CHANGES.txt
new file mode 100644
index 0000000..7c60a93
--- /dev/null
+++ b/CHANGES.txt
@@ -0,0 +1,28 @@
+v1.0.1, 2013-09-14
+
+* new way of parsing motor positions and counter values from EDF files
+* some fixes and updates in the ID01 example
+* added new predefined materials
+* new Material method "distances" to calculate atomic distances in the unit
+ cell
+* some minor bug-fixes
+
+v1.0, 2013-07-22
+
+* add new example with hotpixelkill variant
+* fix unicode string errors on Windows
+
+v0.99.2, 2013-07-18
+
+* fix issue in python-c-extension on windows
+* add new example
+* add functions to fit multiple Gaussian to a spectrum
+* add tests to released files
+
+v0.99.1, 2013-07-03
+
+* documentation updates
+* function analysis.area_detector_calib2 renamed to area_detector_calib_hkl
+* added function to remove spikes from 1d data arrays
+
+v0.99, 2013-07-01 -- planned to be the initial release on PyPI
diff --git a/LICENSE.txt b/LICENSE.txt
new file mode 100644
index 0000000..d159169
--- /dev/null
+++ b/LICENSE.txt
@@ -0,0 +1,339 @@
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diff --git a/PKG-INFO b/PKG-INFO
new file mode 100644
index 0000000..d4c82ae
--- /dev/null
+++ b/PKG-INFO
@@ -0,0 +1,166 @@
+Metadata-Version: 1.1
+Name: xrayutilities
+Version: 1.0.1
+Summary: package for x-ray diffraction data evaluation
+Home-page: http://xrayutilities.sourceforge.net
+Author: Dominik Kriegner
+Author-email: dominik.kriegner at gmail.com
+License: GPLv2
+Description:
+ =============
+ xrayutilities
+ =============
+
+ xrayutilities is a collection of scripts used to analyze x-ray diffraction data.
+ It consists of a python package and several routines coded in C. It especially
+ useful for the reciprocal space conversion of diffraction data taken with linear
+ and area detectors.
+
+
+ Copyright (C) 2009-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+ Copyright (C) 2009-2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
+
+
+
+ Contents
+ --------
+
+ * examples: directory with example scripts and configurations
+ * python: directory with the sources for the python package
+ * setup.py: distutils install script used for the package installation
+ * xrayutilities.pdf: pdf-file with documentation of the package
+
+ Installation
+ ============
+ Installing xrayutilities is an easy process done by executing ::
+
+ $> python setup.py install
+
+ or ::
+
+ $> python setup.py install --prefix=<install_path>
+
+ in the source folder of xrayutilities on the command line/terminal. The first
+ command installs in the systems default directories, whereas in the second
+ command you can manually specify the installation path.
+
+ By default the setup.py script tries to use OpenMP. If you do not want to use
+ OpenMP use --without-openmp option for the installation ::
+
+ $> python setup.py --without-openmp install --prefix=<install_path>
+
+ For the installation the following requirements need to be installed on your
+ system
+
+ - Python
+ - C-compiler (preferential with OpenMP support)
+ - HDF5
+ - pytables
+ - scipy
+ - numpy
+ - matplotlib (optionally)
+
+ refer to your operating system documentation to find out how to install
+ those packages. On Microsoft Windows refer to the Documentation for the
+ easiest way of the installation (python(x,y)).
+
+ The python package configuration
+ ================================
+
+ The following steps should only be necessary for user local installation to
+ ensure the python module is found by the python interpreter:
+ In this case the module is installed under
+ <prefix>/lib[64]/python?.?/site-packages on Unix systems and
+ <prefix>/Lib/site-packages on Windows systems.
+
+ If you have installed the Python package in a directory unknown to your local
+ Python distribution, you have to tell Python where to look for the Package.
+ There are several ways how to do this:
+
+ - add the directory where the package is installed to your
+ *PYTHONPATH* environment variable.
+
+ - add the path to sys.path in the .pythonrc file placed in your home
+ directory ::
+
+ import sys
+ sys.path.append("path to the xrayutilities package")
+
+ - simply apply the previous method in every script where you want to
+ use the xrayutilities package before importing the package ::
+
+ import sys
+ sys.path.append("path to the xrayutilities package")
+ import xrayutilities
+
+ Obtaining the source code
+ =========================
+
+ The sources are hosted on sourceforge in git repository.
+ Use ::
+
+ $> git clone git://git.code.sf.net/p/xrayutilities/code xrayutilities
+
+ to clone the git repository. If you would like to have commit rights
+ contact one of the administrators.
+
+ UPDATE
+ ======
+
+ if you already installed xrayutilities you can update it by navigating into
+ its source folder and obtain the new sources by ::
+
+ $> git pull
+
+ or download the new tarball from sourceforge
+ (http://sf.net/projects/xrayutilities) if any code changed during the update you
+ need to reinstall the python package. To determine the path in which
+ xrayutilities where installed previously use ::
+
+ $> python -c "import xrayutilities as xu; print xu.__file__"
+ /usr/local/lib64/python2.7/site-packages/xrayutilities/__init__.pyc
+
+ if the output is e.g.: "/usr/local/lib64/python2.7/site-packages/xrayutilities/__init__.py"
+ you previously installed xrayutilities in "/usr/local", which should be used
+ again as install path. Use ::
+
+ $> python setup.py install --prefix=<path to install directory>
+
+ to install the updated package.
+
+
+ DOCUMENTATION
+ =============
+
+ Documention for xrayutilities is found in the xrayutilities.pdf file or on the
+ webpage http://xrayutilities.sourceforge.net
+
+ The API-documentation can also be browsed by ::
+
+ $> pydoc -p PORT
+
+ in any web-browser, after the installation is finished.
+
+
+ PACKAGING
+ =========
+
+ create a tarball for redistribution of xrayutilities without the use of git ::
+
+ $> python setup.py sdist
+
+ creates a tarball in the directory dist, which contains everything needed for
+ the installation of xrayutilities
+
+
+
+Platform: UNKNOWN
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: Intended Audience :: Science/Research
+Classifier: Development Status :: 4 - Beta
+Classifier: License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)
+Requires: numpy
+Requires: scipy
+Requires: matplotlib
+Requires: tables
diff --git a/README.txt b/README.txt
new file mode 100644
index 0000000..dc98c14
--- /dev/null
+++ b/README.txt
@@ -0,0 +1,148 @@
+
+=============
+xrayutilities
+=============
+
+xrayutilities is a collection of scripts used to analyze x-ray diffraction data.
+It consists of a python package and several routines coded in C. It especially
+useful for the reciprocal space conversion of diffraction data taken with linear
+and area detectors.
+
+
+Copyright (C) 2009-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+Copyright (C) 2009-2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
+
+
+
+Contents
+--------
+
+* examples: directory with example scripts and configurations
+* python: directory with the sources for the python package
+* setup.py: distutils install script used for the package installation
+* xrayutilities.pdf: pdf-file with documentation of the package
+
+Installation
+============
+Installing xrayutilities is an easy process done by executing ::
+
+ $> python setup.py install
+
+or ::
+
+ $> python setup.py install --prefix=<install_path>
+
+in the source folder of xrayutilities on the command line/terminal. The first
+command installs in the systems default directories, whereas in the second
+command you can manually specify the installation path.
+
+By default the setup.py script tries to use OpenMP. If you do not want to use
+OpenMP use --without-openmp option for the installation ::
+
+ $> python setup.py --without-openmp install --prefix=<install_path>
+
+For the installation the following requirements need to be installed on your
+system
+
+- Python
+- C-compiler (preferential with OpenMP support)
+- HDF5
+- pytables
+- scipy
+- numpy
+- matplotlib (optionally)
+
+refer to your operating system documentation to find out how to install
+those packages. On Microsoft Windows refer to the Documentation for the
+easiest way of the installation (python(x,y)).
+
+The python package configuration
+================================
+
+The following steps should only be necessary for user local installation to
+ensure the python module is found by the python interpreter:
+In this case the module is installed under
+<prefix>/lib[64]/python?.?/site-packages on Unix systems and
+<prefix>/Lib/site-packages on Windows systems.
+
+If you have installed the Python package in a directory unknown to your local
+Python distribution, you have to tell Python where to look for the Package.
+There are several ways how to do this:
+
+- add the directory where the package is installed to your
+ *PYTHONPATH* environment variable.
+
+- add the path to sys.path in the .pythonrc file placed in your home
+ directory ::
+
+ import sys
+ sys.path.append("path to the xrayutilities package")
+
+- simply apply the previous method in every script where you want to
+ use the xrayutilities package before importing the package ::
+
+ import sys
+ sys.path.append("path to the xrayutilities package")
+ import xrayutilities
+
+Obtaining the source code
+=========================
+
+The sources are hosted on sourceforge in git repository.
+Use ::
+
+ $> git clone git://git.code.sf.net/p/xrayutilities/code xrayutilities
+
+to clone the git repository. If you would like to have commit rights
+contact one of the administrators.
+
+UPDATE
+======
+
+if you already installed xrayutilities you can update it by navigating into
+its source folder and obtain the new sources by ::
+
+ $> git pull
+
+or download the new tarball from sourceforge
+(http://sf.net/projects/xrayutilities) if any code changed during the update you
+need to reinstall the python package. To determine the path in which
+xrayutilities where installed previously use ::
+
+ $> python -c "import xrayutilities as xu; print xu.__file__"
+ /usr/local/lib64/python2.7/site-packages/xrayutilities/__init__.pyc
+
+if the output is e.g.: "/usr/local/lib64/python2.7/site-packages/xrayutilities/__init__.py"
+you previously installed xrayutilities in "/usr/local", which should be used
+again as install path. Use ::
+
+ $> python setup.py install --prefix=<path to install directory>
+
+to install the updated package.
+
+
+DOCUMENTATION
+=============
+
+Documention for xrayutilities is found in the xrayutilities.pdf file or on the
+webpage http://xrayutilities.sourceforge.net
+
+The API-documentation can also be browsed by ::
+
+ $> pydoc -p PORT
+
+in any web-browser, after the installation is finished.
+
+
+PACKAGING
+=========
+
+create a tarball for redistribution of xrayutilities without the use of git ::
+
+ $> python setup.py sdist
+
+creates a tarball in the directory dist, which contains everything needed for
+the installation of xrayutilities
+
+
diff --git a/examples/data/BaF2.cif b/examples/data/BaF2.cif
new file mode 100755
index 0000000..880bb80
--- /dev/null
+++ b/examples/data/BaF2.cif
@@ -0,0 +1,228 @@
+data_global
+_chemical_name_mineral 'Frankdicksonite'
+loop_
+_publ_author_name
+'Wyckoff R W G'
+_journal_name_full 'Crystal Structures'
+_journal_volume 1
+_journal_year 1963
+_journal_page_first 239
+_journal_page_last 444
+_publ_section_title
+;
+ Second edition. Interscience Publishers, New York, New York
+ Fluorite structure
+;
+_database_code_amcsd 0011682
+_chemical_formula_sum 'Ba F2'
+_cell_length_a 6.2001
+_cell_length_b 6.2001
+_cell_length_c 6.2001
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_volume 238.340
+_exptl_crystal_density_diffrn 4.886
+_symmetry_space_group_name_H-M 'F m 3 m'
+loop_
+_space_group_symop_operation_xyz
+ 'x,y,z'
+ 'x,1/2+y,1/2+z'
+ '1/2+x,y,1/2+z'
+ '1/2+x,1/2+y,z'
+ 'z,-x,y'
+ 'z,1/2-x,1/2+y'
+ '1/2+z,-x,1/2+y'
+ '1/2+z,1/2-x,y'
+ '-y,z,-x'
+ '-y,1/2+z,1/2-x'
+ '1/2-y,z,1/2-x'
+ '1/2-y,1/2+z,-x'
+ 'x,-y,z'
+ 'x,1/2-y,1/2+z'
+ '1/2+x,-y,1/2+z'
+ '1/2+x,1/2-y,z'
+ '-z,x,-y'
+ '-z,1/2+x,1/2-y'
+ '1/2-z,x,1/2-y'
+ '1/2-z,1/2+x,-y'
+ 'y,-z,x'
+ 'y,1/2-z,1/2+x'
+ '1/2+y,-z,1/2+x'
+ '1/2+y,1/2-z,x'
+ '-x,y,-z'
+ '-x,1/2+y,1/2-z'
+ '1/2-x,y,1/2-z'
+ '1/2-x,1/2+y,-z'
+ 'x,-z,-y'
+ 'x,1/2-z,1/2-y'
+ '1/2+x,-z,1/2-y'
+ '1/2+x,1/2-z,-y'
+ '-z,y,x'
+ '-z,1/2+y,1/2+x'
+ '1/2-z,y,1/2+x'
+ '1/2-z,1/2+y,x'
+ 'y,-x,-z'
+ 'y,1/2-x,1/2-z'
+ '1/2+y,-x,1/2-z'
+ '1/2+y,1/2-x,-z'
+ '-x,z,y'
+ '-x,1/2+z,1/2+y'
+ '1/2-x,z,1/2+y'
+ '1/2-x,1/2+z,y'
+ 'z,-y,-x'
+ 'z,1/2-y,1/2-x'
+ '1/2+z,-y,1/2-x'
+ '1/2+z,1/2-y,-x'
+ '-y,x,z'
+ '-y,1/2+x,1/2+z'
+ '1/2-y,x,1/2+z'
+ '1/2-y,1/2+x,z'
+ 'x,z,y'
+ 'x,1/2+z,1/2+y'
+ '1/2+x,z,1/2+y'
+ '1/2+x,1/2+z,y'
+ '-z,-y,-x'
+ '-z,1/2-y,1/2-x'
+ '1/2-z,-y,1/2-x'
+ '1/2-z,1/2-y,-x'
+ 'y,x,z'
+ 'y,1/2+x,1/2+z'
+ '1/2+y,x,1/2+z'
+ '1/2+y,1/2+x,z'
+ '-x,-z,-y'
+ '-x,1/2-z,1/2-y'
+ '1/2-x,-z,1/2-y'
+ '1/2-x,1/2-z,-y'
+ 'z,y,x'
+ 'z,1/2+y,1/2+x'
+ '1/2+z,y,1/2+x'
+ '1/2+z,1/2+y,x'
+ '-y,-x,-z'
+ '-y,1/2-x,1/2-z'
+ '1/2-y,-x,1/2-z'
+ '1/2-y,1/2-x,-z'
+ 'z,x,-y'
+ 'z,1/2+x,1/2-y'
+ '1/2+z,x,1/2-y'
+ '1/2+z,1/2+x,-y'
+ '-y,-z,x'
+ '-y,1/2-z,1/2+x'
+ '1/2-y,-z,1/2+x'
+ '1/2-y,1/2-z,x'
+ 'x,y,-z'
+ 'x,1/2+y,1/2-z'
+ '1/2+x,y,1/2-z'
+ '1/2+x,1/2+y,-z'
+ '-z,-x,y'
+ '-z,1/2-x,1/2+y'
+ '1/2-z,-x,1/2+y'
+ '1/2-z,1/2-x,y'
+ 'y,z,-x'
+ 'y,1/2+z,1/2-x'
+ '1/2+y,z,1/2-x'
+ '1/2+y,1/2+z,-x'
+ '-x,-y,z'
+ '-x,1/2-y,1/2+z'
+ '1/2-x,-y,1/2+z'
+ '1/2-x,1/2-y,z'
+ '-z,x,y'
+ '-z,1/2+x,1/2+y'
+ '1/2-z,x,1/2+y'
+ '1/2-z,1/2+x,y'
+ 'y,-z,-x'
+ 'y,1/2-z,1/2-x'
+ '1/2+y,-z,1/2-x'
+ '1/2+y,1/2-z,-x'
+ '-x,y,z'
+ '-x,1/2+y,1/2+z'
+ '1/2-x,y,1/2+z'
+ '1/2-x,1/2+y,z'
+ 'z,-x,-y'
+ 'z,1/2-x,1/2-y'
+ '1/2+z,-x,1/2-y'
+ '1/2+z,1/2-x,-y'
+ '-y,z,x'
+ '-y,1/2+z,1/2+x'
+ '1/2-y,z,1/2+x'
+ '1/2-y,1/2+z,x'
+ 'x,-y,-z'
+ 'x,1/2-y,1/2-z'
+ '1/2+x,-y,1/2-z'
+ '1/2+x,1/2-y,-z'
+ '-x,z,-y'
+ '-x,1/2+z,1/2-y'
+ '1/2-x,z,1/2-y'
+ '1/2-x,1/2+z,-y'
+ 'z,-y,x'
+ 'z,1/2-y,1/2+x'
+ '1/2+z,-y,1/2+x'
+ '1/2+z,1/2-y,x'
+ '-y,x,-z'
+ '-y,1/2+x,1/2-z'
+ '1/2-y,x,1/2-z'
+ '1/2-y,1/2+x,-z'
+ 'x,-z,y'
+ 'x,1/2-z,1/2+y'
+ '1/2+x,-z,1/2+y'
+ '1/2+x,1/2-z,y'
+ '-z,y,-x'
+ '-z,1/2+y,1/2-x'
+ '1/2-z,y,1/2-x'
+ '1/2-z,1/2+y,-x'
+ 'y,-x,z'
+ 'y,1/2-x,1/2+z'
+ '1/2+y,-x,1/2+z'
+ '1/2+y,1/2-x,z'
+ '-x,-z,y'
+ '-x,1/2-z,1/2+y'
+ '1/2-x,-z,1/2+y'
+ '1/2-x,1/2-z,y'
+ 'z,y,-x'
+ 'z,1/2+y,1/2-x'
+ '1/2+z,y,1/2-x'
+ '1/2+z,1/2+y,-x'
+ '-y,-x,z'
+ '-y,1/2-x,1/2+z'
+ '1/2-y,-x,1/2+z'
+ '1/2-y,1/2-x,z'
+ 'x,z,-y'
+ 'x,1/2+z,1/2-y'
+ '1/2+x,z,1/2-y'
+ '1/2+x,1/2+z,-y'
+ '-z,-y,x'
+ '-z,1/2-y,1/2+x'
+ '1/2-z,-y,1/2+x'
+ '1/2-z,1/2-y,x'
+ 'y,x,-z'
+ 'y,1/2+x,1/2-z'
+ '1/2+y,x,1/2-z'
+ '1/2+y,1/2+x,-z'
+ '-z,-x,-y'
+ '-z,1/2-x,1/2-y'
+ '1/2-z,-x,1/2-y'
+ '1/2-z,1/2-x,-y'
+ 'y,z,x'
+ 'y,1/2+z,1/2+x'
+ '1/2+y,z,1/2+x'
+ '1/2+y,1/2+z,x'
+ '-x,-y,-z'
+ '-x,1/2-y,1/2-z'
+ '1/2-x,-y,1/2-z'
+ '1/2-x,1/2-y,-z'
+ 'z,x,y'
+ 'z,1/2+x,1/2+y'
+ '1/2+z,x,1/2+y'
+ '1/2+z,1/2+x,y'
+ '-y,-z,-x'
+ '-y,1/2-z,1/2-x'
+ '1/2-y,-z,1/2-x'
+ '1/2-y,1/2-z,-x'
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+Ba 0.00000 0.00000 0.00000
+F 0.25000 0.25000 0.25000
+
diff --git a/examples/data/Calcite.cif b/examples/data/Calcite.cif
new file mode 100755
index 0000000..2f926cf
--- /dev/null
+++ b/examples/data/Calcite.cif
@@ -0,0 +1,72 @@
+data_global
+_chemical_name_mineral 'Calcite'
+loop_
+_publ_author_name
+'Graf D L'
+_journal_name_full 'American Mineralogist'
+_journal_volume 46
+_journal_year 1961
+_journal_page_first 1283
+_journal_page_last 1316
+_publ_section_title
+;
+ Crystallographic tables for the rhombohedral carbonates
+;
+_database_code_amcsd 0000098
+_chemical_formula_sum 'Ca C O3'
+_cell_length_a 4.9900
+_cell_length_b 4.9900
+_cell_length_c 17.0615
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 120
+_cell_volume 367.916
+_exptl_crystal_density_diffrn 2.710
+_symmetry_space_group_name_H-M 'R -3 c'
+loop_
+_space_group_symop_operation_xyz
+ 'x,y,z'
+ '2/3+x,1/3+y,1/3+z'
+ '1/3+x,2/3+y,2/3+z'
+ 'x,x-y,1/2+z'
+ '2/3+x,1/3+x-y,5/6+z'
+ '1/3+x,2/3+x-y,1/6+z'
+ 'y,x,1/2-z'
+ '2/3+y,1/3+x,5/6-z'
+ '1/3+y,2/3+x,1/6-z'
+ '-x+y,y,1/2+z'
+ '2/3-x+y,1/3+y,5/6+z'
+ '1/3-x+y,2/3+y,1/6+z'
+ '-x,-x+y,1/2-z'
+ '2/3-x,1/3-x+y,5/6-z'
+ '1/3-x,2/3-x+y,1/6-z'
+ '-y,-x,1/2+z'
+ '2/3-y,1/3-x,5/6+z'
+ '1/3-y,2/3-x,1/6+z'
+ 'x-y,-y,1/2-z'
+ '2/3+x-y,1/3-y,5/6-z'
+ '1/3+x-y,2/3-y,1/6-z'
+ 'y,-x+y,-z'
+ '2/3+y,1/3-x+y,1/3-z'
+ '1/3+y,2/3-x+y,2/3-z'
+ '-x+y,-x,z'
+ '2/3-x+y,1/3-x,1/3+z'
+ '1/3-x+y,2/3-x,2/3+z'
+ '-x,-y,-z'
+ '2/3-x,1/3-y,1/3-z'
+ '1/3-x,2/3-y,2/3-z'
+ '-y,x-y,z'
+ '2/3-y,1/3+x-y,1/3+z'
+ '1/3-y,2/3+x-y,2/3+z'
+ 'x-y,x,-z'
+ '2/3+x-y,1/3+x,1/3-z'
+ '1/3+x-y,2/3+x,2/3-z'
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+Ca 0.00000 0.00000 0.00000
+C 0.00000 0.00000 0.25000
+O 0.25780 0.00000 0.25000
+
diff --git a/examples/data/README.txt b/examples/data/README.txt
new file mode 100644
index 0000000..d9b2549
--- /dev/null
+++ b/examples/data/README.txt
@@ -0,0 +1,7 @@
+Files:
+
+*.cif .... structure files from the American Mineralogist database http://rruff.geo.arizona.edu/AMS/amcsd.php
+rms_*.xrdml .. Panalytical data files for reciprocal space map measuremenst on Si(001) - curtesy of Tanja Etzelstorfer
+polefig_Ge113.xrdml .. Panalytical data file for a pole figure measurement on Ge(113) - curtesy of Dominik Kriegner
+test.spec datafile generated at ESRF beamline ID10B using spec including reciprocal space maps of InP - curtesy of Dominik Kriegner
+
diff --git a/examples/data/Silicon.cif b/examples/data/Silicon.cif
new file mode 100755
index 0000000..a56ce9b
--- /dev/null
+++ b/examples/data/Silicon.cif
@@ -0,0 +1,227 @@
+data_global
+_chemical_name_mineral 'Silicon'
+loop_
+_publ_author_name
+'Wyckoff R W G'
+_journal_name_full 'Crystal Structures'
+_journal_volume 1
+_journal_year 1963
+_journal_page_first 7
+_journal_page_last 83
+_publ_section_title
+;
+ Second edition. Interscience Publishers, New York, New York
+ Sample at T = 300 K
+;
+_database_code_amcsd 0011243
+_chemical_formula_sum 'Si'
+_cell_length_a 5.43070
+_cell_length_b 5.43070
+_cell_length_c 5.43070
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_volume 160.165
+_exptl_crystal_density_diffrn 2.329
+_symmetry_space_group_name_H-M 'F d 3 m'
+loop_
+_space_group_symop_operation_xyz
+ 'x,y,z'
+ 'x,1/2+y,1/2+z'
+ '1/2+x,y,1/2+z'
+ '1/2+x,1/2+y,z'
+ '3/4+z,3/4-x,1/4+y'
+ '3/4+z,1/4-x,3/4+y'
+ '1/4+z,3/4-x,3/4+y'
+ '1/4+z,1/4-x,1/4+y'
+ '-y,1/2+z,1/2-x'
+ '-y,+z,-x'
+ '1/2-y,1/2+z,-x'
+ '1/2-y,+z,1/2-x'
+ '3/4+x,3/4-y,1/4+z'
+ '3/4+x,1/4-y,3/4+z'
+ '1/4+x,3/4-y,3/4+z'
+ '1/4+x,1/4-y,1/4+z'
+ '-z,1/2+x,1/2-y'
+ '-z,+x,-y'
+ '1/2-z,1/2+x,-y'
+ '1/2-z,+x,1/2-y'
+ '3/4+y,3/4-z,1/4+x'
+ '3/4+y,1/4-z,3/4+x'
+ '1/4+y,3/4-z,3/4+x'
+ '1/4+y,1/4-z,1/4+x'
+ '-x,1/2+y,1/2-z'
+ '-x,+y,-z'
+ '1/2-x,1/2+y,-z'
+ '1/2-x,+y,1/2-z'
+ '1/2+x,-z,1/2-y'
+ '1/2+x,1/2-z,-y'
+ '+x,-z,-y'
+ '+x,1/2-z,1/2-y'
+ '3/4-z,3/4+y,1/4+x'
+ '3/4-z,1/4+y,3/4+x'
+ '1/4-z,3/4+y,3/4+x'
+ '1/4-z,1/4+y,1/4+x'
+ '1/2+y,-x,1/2-z'
+ '1/2+y,1/2-x,-z'
+ '+y,-x,-z'
+ '+y,1/2-x,1/2-z'
+ '3/4-x,3/4+z,1/4+y'
+ '3/4-x,1/4+z,3/4+y'
+ '1/4-x,3/4+z,3/4+y'
+ '1/4-x,1/4+z,1/4+y'
+ '1/2+z,-y,1/2-x'
+ '1/2+z,1/2-y,-x'
+ '+z,-y,-x'
+ '+z,1/2-y,1/2-x'
+ '3/4-y,3/4+x,1/4+z'
+ '3/4-y,1/4+x,3/4+z'
+ '1/4-y,3/4+x,3/4+z'
+ '1/4-y,1/4+x,1/4+z'
+ 'x,1/2+z,1/2+y'
+ 'x,+z,+y'
+ '1/2+x,1/2+z,+y'
+ '1/2+x,+z,1/2+y'
+ '1/4-z,3/4-y,3/4-x'
+ '1/4-z,1/4-y,1/4-x'
+ '3/4-z,3/4-y,1/4-x'
+ '3/4-z,1/4-y,3/4-x'
+ 'y,1/2+x,1/2+z'
+ 'y,+x,+z'
+ '1/2+y,1/2+x,+z'
+ '1/2+y,+x,1/2+z'
+ '1/4-x,3/4-z,3/4-y'
+ '1/4-x,1/4-z,1/4-y'
+ '3/4-x,3/4-z,1/4-y'
+ '3/4-x,1/4-z,3/4-y'
+ 'z,1/2+y,1/2+x'
+ 'z,+y,+x'
+ '1/2+z,1/2+y,+x'
+ '1/2+z,+y,1/2+x'
+ '1/4-y,3/4-x,3/4-z'
+ '1/4-y,1/4-x,1/4-z'
+ '3/4-y,3/4-x,1/4-z'
+ '3/4-y,1/4-x,3/4-z'
+ '3/4+z,1/4+x,3/4-y'
+ '3/4+z,3/4+x,1/4-y'
+ '1/4+z,1/4+x,1/4-y'
+ '1/4+z,3/4+x,3/4-y'
+ '-y,1/2-z,1/2+x'
+ '-y,-z,+x'
+ '1/2-y,1/2-z,+x'
+ '1/2-y,-z,1/2+x'
+ '3/4+x,1/4+y,3/4-z'
+ '3/4+x,3/4+y,1/4-z'
+ '1/4+x,1/4+y,1/4-z'
+ '1/4+x,3/4+y,3/4-z'
+ '-z,1/2-x,1/2+y'
+ '-z,-x,+y'
+ '1/2-z,1/2-x,+y'
+ '1/2-z,-x,1/2+y'
+ '3/4+y,1/4+z,3/4-x'
+ '3/4+y,3/4+z,1/4-x'
+ '1/4+y,1/4+z,1/4-x'
+ '1/4+y,3/4+z,3/4-x'
+ '-x,1/2-y,1/2+z'
+ '-x,-y,+z'
+ '1/2-x,1/2-y,+z'
+ '1/2-x,-y,1/2+z'
+ '1/4-z,3/4+x,3/4+y'
+ '1/4-z,1/4+x,1/4+y'
+ '3/4-z,3/4+x,1/4+y'
+ '3/4-z,1/4+x,3/4+y'
+ 'y,-z,-x'
+ 'y,1/2-z,1/2-x'
+ '1/2+y,-z,1/2-x'
+ '1/2+y,1/2-z,-x'
+ '1/4-x,3/4+y,3/4+z'
+ '1/4-x,1/4+y,1/4+z'
+ '3/4-x,3/4+y,1/4+z'
+ '3/4-x,1/4+y,3/4+z'
+ 'z,-x,-y'
+ 'z,1/2-x,1/2-y'
+ '1/2+z,-x,1/2-y'
+ '1/2+z,1/2-x,-y'
+ '1/4-y,3/4+z,3/4+x'
+ '1/4-y,1/4+z,1/4+x'
+ '3/4-y,3/4+z,1/4+x'
+ '3/4-y,1/4+z,3/4+x'
+ 'x,-y,-z'
+ 'x,1/2-y,1/2-z'
+ '1/2+x,-y,1/2-z'
+ '1/2+x,1/2-y,-z'
+ '1/2-x,1/2+z,-y'
+ '1/2-x,+z,1/2-y'
+ '-x,1/2+z,1/2-y'
+ '-x,+z,-y'
+ '1/4+z,3/4-y,3/4+x'
+ '1/4+z,1/4-y,1/4+x'
+ '3/4+z,3/4-y,1/4+x'
+ '3/4+z,1/4-y,3/4+x'
+ '1/2-y,1/2+x,-z'
+ '1/2-y,+x,1/2-z'
+ '-y,1/2+x,1/2-z'
+ '-y,+x,-z'
+ '1/4+x,3/4-z,3/4+y'
+ '1/4+x,1/4-z,1/4+y'
+ '3/4+x,3/4-z,1/4+y'
+ '3/4+x,1/4-z,3/4+y'
+ '1/2-z,1/2+y,-x'
+ '1/2-z,+y,1/2-x'
+ '-z,1/2+y,1/2-x'
+ '-z,+y,-x'
+ '1/4+y,3/4-x,3/4+z'
+ '1/4+y,1/4-x,1/4+z'
+ '3/4+y,3/4-x,1/4+z'
+ '3/4+y,1/4-x,3/4+z'
+ '-x,-z,y'
+ '-x,1/2-z,1/2+y'
+ '1/2-x,-z,1/2+y'
+ '1/2-x,1/2-z,y'
+ '3/4+z,3/4+y,1/4-x'
+ '3/4+z,1/4+y,3/4-x'
+ '1/4+z,3/4+y,3/4-x'
+ '1/4+z,1/4+y,1/4-x'
+ '-y,-x,z'
+ '-y,1/2-x,1/2+z'
+ '1/2-y,-x,1/2+z'
+ '1/2-y,1/2-x,z'
+ '3/4+x,3/4+z,1/4-y'
+ '3/4+x,1/4+z,3/4-y'
+ '1/4+x,3/4+z,3/4-y'
+ '1/4+x,1/4+z,1/4-y'
+ '-z,-y,x'
+ '-z,1/2-y,1/2+x'
+ '1/2-z,-y,1/2+x'
+ '1/2-z,1/2-y,x'
+ '3/4+y,3/4+x,1/4-z'
+ '3/4+y,1/4+x,3/4-z'
+ '1/4+y,3/4+x,3/4-z'
+ '1/4+y,1/4+x,1/4-z'
+ '1/4-z,1/4-x,1/4-y'
+ '1/4-z,3/4-x,3/4-y'
+ '3/4-z,1/4-x,3/4-y'
+ '3/4-z,3/4-x,1/4-y'
+ 'y,z,x'
+ 'y,1/2+z,1/2+x'
+ '1/2+y,z,1/2+x'
+ '1/2+y,1/2+z,x'
+ '1/4-x,1/4-y,1/4-z'
+ '1/4-x,3/4-y,3/4-z'
+ '3/4-x,1/4-y,3/4-z'
+ '3/4-x,3/4-y,1/4-z'
+ 'z,x,y'
+ 'z,1/2+x,1/2+y'
+ '1/2+z,x,1/2+y'
+ '1/2+z,1/2+x,y'
+ '1/4-y,1/4-z,1/4-x'
+ '1/4-y,3/4-z,3/4-x'
+ '3/4-y,1/4-z,3/4-x'
+ '3/4-y,3/4-z,1/4-x'
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+Si 0.00000 0.00000 0.00000
+
diff --git a/examples/data/bi2te3.cif b/examples/data/bi2te3.cif
new file mode 100755
index 0000000..9983dfb
--- /dev/null
+++ b/examples/data/bi2te3.cif
@@ -0,0 +1,88 @@
+data_global
+_chemical_name_mineral 'Tellurobismuthite'
+loop_
+_publ_author_name
+'Feutelais Y'
+'Legendre B'
+'Rodier N'
+'Agafonov V'
+_journal_name_full 'Materials Research Bulletin'
+_journal_volume 28
+_journal_year 1993
+_journal_page_first 591
+_journal_page_last 596
+_publ_section_title
+;
+ A study of the phases in the bismuth - tellurium system
+;
+_database_code_amcsd 0014367
+_chemical_compound_source 'Synthetic'
+_chemical_formula_sum 'Bi2 Te3'
+_cell_length_a 4.395
+_cell_length_b 4.395
+_cell_length_c 30.440
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 120
+_cell_volume 509.205
+_exptl_crystal_density_diffrn 7.834
+_symmetry_space_group_name_H-M 'R -3 m'
+loop_
+_space_group_symop_operation_xyz
+ 'x,y,z'
+ '2/3+x,1/3+y,1/3+z'
+ '1/3+x,2/3+y,2/3+z'
+ 'x,x-y,z'
+ '2/3+x,1/3+x-y,1/3+z'
+ '1/3+x,2/3+x-y,2/3+z'
+ 'y,x,-z'
+ '2/3+y,1/3+x,1/3-z'
+ '1/3+y,2/3+x,2/3-z'
+ '-x+y,y,z'
+ '2/3-x+y,1/3+y,1/3+z'
+ '1/3-x+y,2/3+y,2/3+z'
+ '-x,-x+y,-z'
+ '2/3-x,1/3-x+y,1/3-z'
+ '1/3-x,2/3-x+y,2/3-z'
+ '-y,-x,z'
+ '2/3-y,1/3-x,1/3+z'
+ '1/3-y,2/3-x,2/3+z'
+ 'x-y,-y,-z'
+ '2/3+x-y,1/3-y,1/3-z'
+ '1/3+x-y,2/3-y,2/3-z'
+ 'y,-x+y,-z'
+ '2/3+y,1/3-x+y,1/3-z'
+ '1/3+y,2/3-x+y,2/3-z'
+ '-x+y,-x,z'
+ '2/3-x+y,1/3-x,1/3+z'
+ '1/3-x+y,2/3-x,2/3+z'
+ '-x,-y,-z'
+ '2/3-x,1/3-y,1/3-z'
+ '1/3-x,2/3-y,2/3-z'
+ '-y,x-y,z'
+ '2/3-y,1/3+x-y,1/3+z'
+ '1/3-y,2/3+x-y,2/3+z'
+ 'x-y,x,-z'
+ '2/3+x-y,1/3+x,1/3-z'
+ '1/3+x-y,2/3+x,2/3-z'
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+Bi 0.00000 0.00000 0.40046 0.02330
+Te1 0.00000 0.00000 0.00000 0.01748
+Te2 0.00000 0.00000 0.79030 0.01912
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Bi 0.02260 0.02260 0.02441 0.01130 0.00000 0.00000
+Te1 0.01916 0.01916 0.01408 0.00961 0.00000 0.00000
+Te2 0.02092 0.02092 0.01549 0.01050 0.00000 0.00000
+
diff --git a/examples/data/polefig_Ge113.xrdml b/examples/data/polefig_Ge113.xrdml
new file mode 100644
index 0000000..8fc331c
--- /dev/null
+++ b/examples/data/polefig_Ge113.xrdml
@@ -0,0 +1,4086 @@
+<?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>
+ </scanAxisCenter>
+ <dataPoints>
+ <positions axis="2Theta" unit="deg">
+ <commonPosition>53.6860</commonPosition>
+ </positions>
+ <positions axis="Omega" unit="deg">
+ <commonPosition>26.8430</commonPosition>
+ </positions>
+ <positions axis="Phi" unit="deg">
+ <startPosition>-179.70</startPosition>
+ <endPosition>179.70</endPosition>
+ </positions>
+ <positions axis="Psi" unit="deg">
+ <commonPosition>0.00</commonPosition>
+ </positions>
+ <positions axis="X" unit="mm">
+ <commonPosition>0.43</commonPosition>
+ </positions>
+ <positions axis="Y" unit="mm">
+ <commonPosition>-0.17</commonPosition>
+ </positions>
+ <positions axis="Z" unit="mm">
+ <commonPosition>16.438</commonPosition>
+ </positions>
+ <beamAttenuationFactors>1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 [...]
+ <commonCountingTime unit="seconds">2.00</commonCountingTime>
+ <intensities unit="counts">15 7 11 12 9 12 15 13 11 12 10 11 12 13 19 10 9 12 12 22 11 12 9 13 6 13 5 7 15 8 10 12 10 12 10 16 10 9 8 14 7 13 9 10 9 16 15 10 7 9 8 16 8 11 13 11 8 7 5 11 7 14 13 10 9 10 14 11 9 15 3 13 9 6 8 8 5 12 11 14 7 14 9 13 11 9 16 12 10 8 15 14 8 13 14 9 5 7 7 12 9 11 17 12 10 9 15 7 13 13 9 15 19 10 11 14 17 10 11 5 10 11 6 6 15 6 17 11 10 17 16 18 25 14 21 15 19 12 18 15 9 10 15 16 7 10 10 16 7 9 7 13 8 11 12 8 8 16 11 14 10 10 12 16 10 14 10 11 15 18 10 13 [...]
+ </dataPoints>
+ </scan>
+ <scan appendNumber="0" mode="Continuous" scanAxis="Phi" status="Completed">
+ <header>
+ <startTimeStamp>2012-08-24T12:09:56+02:00</startTimeStamp>
+ <endTimeStamp>2012-08-24T12:50:02+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>
+ </scanAxisCenter>
+ <dataPoints>
+ <positions axis="2Theta" unit="deg">
+ <commonPosition>53.6860</commonPosition>
+ </positions>
+ <positions axis="Omega" unit="deg">
+ <commonPosition>26.8430</commonPosition>
+ </positions>
+ <positions axis="Phi" unit="deg">
+ <startPosition>-179.70</startPosition>
+ <endPosition>179.70</endPosition>
+ </positions>
+ <positions axis="Psi" unit="deg">
+ <commonPosition>1.00</commonPosition>
+ </positions>
+ <positions axis="X" unit="mm">
+ <commonPosition>0.43</commonPosition>
+ </positions>
+ <positions axis="Y" unit="mm">
+ <commonPosition>-0.17</commonPosition>
+ </positions>
+ <positions axis="Z" unit="mm">
+ <commonPosition>16.438</commonPosition>
+ </positions>
+ <beamAttenuationFactors>1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 [...]
+ <commonCountingTime unit="seconds">2.00</commonCountingTime>
+ <intensities unit="counts">17 12 8 7 11 9 8 8 14 12 10 12 12 10 10 12 20 15 12 12 3 10 6 8 8 9 12 12 14 15 14 9 8 10 12 14 15 6 12 13 14 13 6 8 10 14 9 11 8 20 9 15 10 8 15 8 9 15 9 11 9 13 11 6 10 8 9 11 17 10 12 14 8 11 13 8 12 15 19 17 10 12 14 10 11 6 13 10 9 9 12 5 11 9 17 10 11 13 8 14 13 10 16 17 13 13 13 21 16 7 16 8 15 18 18 11 11 9 14 12 14 12 11 5 10 16 13 10 16 13 14 15 19 13 25 21 22 20 18 21 17 19 12 20 12 11 8 11 12 8 14 6 11 7 14 12 13 14 11 10 18 14 9 11 13 11 12 5 9 [...]
+ </dataPoints>
+ </scan>
+ <scan appendNumber="0" mode="Continuous" scanAxis="Phi" status="Completed">
+ <header>
+ <startTimeStamp>2012-08-24T12:50:44+02:00</startTimeStamp>
+ <endTimeStamp>2012-08-24T13:30:49+02:00</endTimeStamp>
+ <author>
+ <name>Johannes Kepler Univ</name>
+ </author>
+ <source>
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diff --git a/examples/data/rsm_1.xrdml b/examples/data/rsm_1.xrdml
new file mode 100644
index 0000000..7c2fa06
--- /dev/null
+++ b/examples/data/rsm_1.xrdml
@@ -0,0 +1,16923 @@
+<?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=Factory configuration, Owner=User-1, Creation date=6/4/2010 10:23:02 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=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>
+ </sample>
+ <xrdMeasurement measurementType="Area measurement" status="Completed" measurementStepAxis="Omega" 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>
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+ <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">
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+ <width unit="mm">0.4</width>
+ <takeOffAngle unit="deg">3.7</takeOffAngle>
+ </focus>
+ </xRayTube>
+ <xRayMirror id="27090001" name="Inc. Beam Cu W/Si (hybrid MRD)" hybrid="true">
+ <crystal type="Graded" shape="Parabolic">W/Si</crystal>
+ <acceptanceAngle unit="deg">0.8</acceptanceAngle>
+ <length unit="mm">60.0</length>
+ </xRayMirror>
+ <monochromator id="23090002" name="Inc. Beam 2xGe220 Cu Asym. (hybrid)" hybrid="true">
+ <crystal type="Asymmetric" shape="Flat">Ge</crystal>
+ <numberOfReflections>2</numberOfReflections>
+ <hkl>
+ <h>2</h>
+ <k>2</k>
+ <l>0</l>
+ </hkl>
+ </monochromator>
+ <divergenceSlit id="22010009" name="Slit Fixed 1/16°" xsi:type="fixedDivergenceSlitType">
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+ <height unit="mm">0.10</height>
+ </divergenceSlit>
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+ <upperLevel unit="%">100.0</upperLevel>
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diff --git a/examples/data/rsm_2.xrdml b/examples/data/rsm_2.xrdml
new file mode 100644
index 0000000..f97c3c2
--- /dev/null
+++ b/examples/data/rsm_2.xrdml
@@ -0,0 +1,16923 @@
+<?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=Factory configuration, Owner=User-1, Creation date=6/4/2010 10:23:02 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=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>
+ </sample>
+ <xrdMeasurement measurementType="Area measurement" status="Completed" measurementStepAxis="Omega" 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">3.7</takeOffAngle>
+ </focus>
+ </xRayTube>
+ <xRayMirror id="27090001" name="Inc. Beam Cu W/Si (hybrid MRD)" hybrid="true">
+ <crystal type="Graded" shape="Parabolic">W/Si</crystal>
+ <acceptanceAngle unit="deg">0.8</acceptanceAngle>
+ <length unit="mm">60.0</length>
+ </xRayMirror>
+ <monochromator id="23090002" name="Inc. Beam 2xGe220 Cu Asym. (hybrid)" hybrid="true">
+ <crystal type="Asymmetric" shape="Flat">Ge</crystal>
+ <numberOfReflections>2</numberOfReflections>
+ <hkl>
+ <h>2</h>
+ <k>2</k>
+ <l>0</l>
+ </hkl>
+ </monochromator>
+ <divergenceSlit id="22010009" name="Slit Fixed 1/16°" xsi:type="fixedDivergenceSlitType">
+ <distanceToSample unit="mm">320.00</distanceToSample>
+ <height unit="mm">0.10</height>
+ </divergenceSlit>
+ </incidentBeamPath>
+ <sampleOffset>
+ <position axis="2Theta" unit="deg">0.0000</position>
+ <position axis="Omega" unit="deg">0.0000</position>
+ </sampleOffset>
+ <diffractedBeamPath>
+ <radius unit="mm">420.00</radius>
+ <antiScatterSlit id="22090014" name="AS Slit 5.0 mm (PIXcel non-ambient & MRD)" xsi:type="fixedAntiScatterSlitType">
+ <height unit="mm">5.00</height>
+ </antiScatterSlit>
+ <detector id="7010015" name="PIXcel" xsi:type="rtmsDetectorType">
+ <phd>
+ <lowerLevel unit="%">25.5</lowerLevel>
+ <upperLevel unit="%">100.0</upperLevel>
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diff --git a/examples/data/rsm_3.xrdml b/examples/data/rsm_3.xrdml
new file mode 100644
index 0000000..229edbd
--- /dev/null
+++ b/examples/data/rsm_3.xrdml
@@ -0,0 +1,16923 @@
+<?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=Factory configuration, Owner=User-1, Creation date=6/4/2010 10:23:02 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=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>
+ </sample>
+ <xrdMeasurement measurementType="Area measurement" status="Completed" measurementStepAxis="Omega" sampleMode="Reflection">
+ <comment>
+ <entry/>
+ </comment>
+ <usedWavelength intended="K-Alpha 1">
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+ <kAlpha2 unit="Angstrom">1.5444260</kAlpha2>
+ <kBeta unit="Angstrom">1.3922500</kBeta>
+ <ratioKAlpha2KAlpha1>0.5000</ratioKAlpha2KAlpha1>
+ </usedWavelength>
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+ <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">
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+ <width unit="mm">0.4</width>
+ <takeOffAngle unit="deg">3.7</takeOffAngle>
+ </focus>
+ </xRayTube>
+ <xRayMirror id="27090001" name="Inc. Beam Cu W/Si (hybrid MRD)" hybrid="true">
+ <crystal type="Graded" shape="Parabolic">W/Si</crystal>
+ <acceptanceAngle unit="deg">0.8</acceptanceAngle>
+ <length unit="mm">60.0</length>
+ </xRayMirror>
+ <monochromator id="23090002" name="Inc. Beam 2xGe220 Cu Asym. (hybrid)" hybrid="true">
+ <crystal type="Asymmetric" shape="Flat">Ge</crystal>
+ <numberOfReflections>2</numberOfReflections>
+ <hkl>
+ <h>2</h>
+ <k>2</k>
+ <l>0</l>
+ </hkl>
+ </monochromator>
+ <divergenceSlit id="22010009" name="Slit Fixed 1/16°" xsi:type="fixedDivergenceSlitType">
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+ <height unit="mm">0.10</height>
+ </divergenceSlit>
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+ </antiScatterSlit>
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+ <upperLevel unit="%">100.0</upperLevel>
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diff --git a/examples/data/rsm_4.xrdml b/examples/data/rsm_4.xrdml
new file mode 100644
index 0000000..f9ccfce
--- /dev/null
+++ b/examples/data/rsm_4.xrdml
@@ -0,0 +1,16923 @@
+<?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=Factory configuration, Owner=User-1, Creation date=6/4/2010 10:23:02 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=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>
+ </sample>
+ <xrdMeasurement measurementType="Area measurement" status="Completed" measurementStepAxis="Omega" 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">3.7</takeOffAngle>
+ </focus>
+ </xRayTube>
+ <xRayMirror id="27090001" name="Inc. Beam Cu W/Si (hybrid MRD)" hybrid="true">
+ <crystal type="Graded" shape="Parabolic">W/Si</crystal>
+ <acceptanceAngle unit="deg">0.8</acceptanceAngle>
+ <length unit="mm">60.0</length>
+ </xRayMirror>
+ <monochromator id="23090002" name="Inc. Beam 2xGe220 Cu Asym. (hybrid)" hybrid="true">
+ <crystal type="Asymmetric" shape="Flat">Ge</crystal>
+ <numberOfReflections>2</numberOfReflections>
+ <hkl>
+ <h>2</h>
+ <k>2</k>
+ <l>0</l>
+ </hkl>
+ </monochromator>
+ <divergenceSlit id="22010009" name="Slit Fixed 1/16°" xsi:type="fixedDivergenceSlitType">
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+ <height unit="mm">0.10</height>
+ </divergenceSlit>
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+ <position axis="Omega" unit="deg">0.0000</position>
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+ <antiScatterSlit id="22090014" name="AS Slit 5.0 mm (PIXcel non-ambient & MRD)" xsi:type="fixedAntiScatterSlitType">
+ <height unit="mm">5.00</height>
+ </antiScatterSlit>
+ <detector id="7010015" name="PIXcel" xsi:type="rtmsDetectorType">
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+ <lowerLevel unit="%">25.5</lowerLevel>
+ <upperLevel unit="%">100.0</upperLevel>
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+ <activeLength unit="deg">1.9131</activeLength>
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diff --git a/examples/data/rsm_5.xrdml b/examples/data/rsm_5.xrdml
new file mode 100644
index 0000000..97eb7eb
--- /dev/null
+++ b/examples/data/rsm_5.xrdml
@@ -0,0 +1,16923 @@
+<?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=Factory configuration, Owner=User-1, Creation date=6/4/2010 10:23:02 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=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>
+ </sample>
+ <xrdMeasurement measurementType="Area measurement" status="Completed" measurementStepAxis="Omega" 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">3.7</takeOffAngle>
+ </focus>
+ </xRayTube>
+ <xRayMirror id="27090001" name="Inc. Beam Cu W/Si (hybrid MRD)" hybrid="true">
+ <crystal type="Graded" shape="Parabolic">W/Si</crystal>
+ <acceptanceAngle unit="deg">0.8</acceptanceAngle>
+ <length unit="mm">60.0</length>
+ </xRayMirror>
+ <monochromator id="23090002" name="Inc. Beam 2xGe220 Cu Asym. (hybrid)" hybrid="true">
+ <crystal type="Asymmetric" shape="Flat">Ge</crystal>
+ <numberOfReflections>2</numberOfReflections>
+ <hkl>
+ <h>2</h>
+ <k>2</k>
+ <l>0</l>
+ </hkl>
+ </monochromator>
+ <divergenceSlit id="22010009" name="Slit Fixed 1/16°" xsi:type="fixedDivergenceSlitType">
+ <distanceToSample unit="mm">320.00</distanceToSample>
+ <height unit="mm">0.10</height>
+ </divergenceSlit>
+ </incidentBeamPath>
+ <sampleOffset>
+ <position axis="2Theta" unit="deg">0.0000</position>
+ <position axis="Omega" unit="deg">0.0000</position>
+ </sampleOffset>
+ <diffractedBeamPath>
+ <radius unit="mm">420.00</radius>
+ <antiScatterSlit id="22090014" name="AS Slit 5.0 mm (PIXcel non-ambient & MRD)" xsi:type="fixedAntiScatterSlitType">
+ <height unit="mm">5.00</height>
+ </antiScatterSlit>
+ <detector id="7010015" name="PIXcel" xsi:type="rtmsDetectorType">
+ <phd>
+ <lowerLevel unit="%">25.5</lowerLevel>
+ <upperLevel unit="%">100.0</upperLevel>
+ </phd>
+ <mode>Static</mode>
+ <activeLength unit="deg">1.9131</activeLength>
+ </detector>
+ </diffractedBeamPath>
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+ </measurementStepAxisCenter>
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diff --git a/examples/data/test.spec b/examples/data/test.spec
new file mode 100644
index 0000000..0f093f4
--- /dev/null
+++ b/examples/data/test.spec
@@ -0,0 +1,361831 @@
+#F ./data/mh9610_mca2.spec
+#E 1283859942
+#D Sun Oct 31 11:12:42 2010
+#C id10b User = opid10
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+#O5 slit1vg slit1vo slit2hg slit2vg s0T s0B s0R s0F
+#O6 s0hg s0ho s0vg s0vo TRT chia tha ttha
+#O7 pi trough hv1 mpxthl apdwin apdthl apdhv xcrl2
+#O8 thcrl2 zcrl2 picou picod vdrift vmulti vglo vghi
+#O9 zfsh rien
+
+#S 33 a2scan om 55.76 60.702 gam 65.765 84.216 800 3
+#D Sun Oct 31 13:31:28 2010
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+#D Sun Oct 31 15:27:06 2010
+#T 3 (Seconds)
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+#P9 44.500025 2
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+#D Sun Oct 31 16:21:51 2010
+#T 2 (Seconds)
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+#@MCADEV 2
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diff --git a/examples/xrayutilities_angular2hkl_conversion.py b/examples/xrayutilities_angular2hkl_conversion.py
new file mode 100644
index 0000000..6e87eae
--- /dev/null
+++ b/examples/xrayutilities_angular2hkl_conversion.py
@@ -0,0 +1,74 @@
+# 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) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+
+"""
+This example shows the use of the Ang2HKL function
+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.
+"""
+
+import xrayutilities as xu
+
+# material used in this example
+mat = xu.materials.Si
+
+H = 3
+K = 3
+L = 1
+
+# define experiment geometry
+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))
+
+# perform conversion to reciprocal space
+print(hxrd.Transform(mat.Q(H,K,L)))
+print(hxrd.Ang2Q(om,tt))
+
+# perform conversion ro HKL coordinates
+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("--------------")
+# example with custom qconv
+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)
+
+# calculate angles
+[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))
+
+# perform conversion ro HKL coordinates
+print(hxrd.Ang2HKL(om,chi,phi,tt,mat=mat))
diff --git a/examples/xrayutilities_ccd_parameter.py b/examples/xrayutilities_ccd_parameter.py
new file mode 100644
index 0000000..e890626
--- /dev/null
+++ b/examples/xrayutilities_ccd_parameter.py
@@ -0,0 +1,47 @@
+# 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) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+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
+
+## 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]
+
+images = []
+ang1 = []
+ang2 = []
+
+# read images and angular positions from the data file
+for imgnr in imagenrs:
+ 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']))
+ # or for newer EDF files (recorded in year >~2013)
+ # 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))
+
diff --git a/examples/xrayutilities_components_of_the_structure_factor.py b/examples/xrayutilities_components_of_the_structure_factor.py
new file mode 100644
index 0000000..9434c2f
--- /dev/null
+++ b/examples/xrayutilities_components_of_the_structure_factor.py
@@ -0,0 +1,29 @@
+# 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>
+
+# f = f0(|Q|) + f1(en) + j * f2(en)
+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
+
+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))
diff --git a/examples/xrayutilities_define_material.py b/examples/xrayutilities_define_material.py
new file mode 100644
index 0000000..404a072
--- /dev/null
+++ b/examples/xrayutilities_define_material.py
@@ -0,0 +1,46 @@
+# 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>
+
+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
+ 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])
+
+ #create lattice vectors
+ a1 = [a,0,0]
+ a2 = [0,a,0]
+ a3 = [0,0,a]
+
+ 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))
+# 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
new file mode 100644
index 0000000..1e741ad
--- /dev/null
+++ b/examples/xrayutilities_energy_dependent_structure_factor.py
@@ -0,0 +1,31 @@
+# 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>
+
+import xrayutilities as xu
+import numpy
+import matplotlib.pyplot as plt
+
+# defining material and experimental setup
+InAs = xu.materials.InAs
+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.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
new file mode 100644
index 0000000..d4b99fd
--- /dev/null
+++ b/examples/xrayutilities_example_plot_3D_ESRF_ID01.py
@@ -0,0 +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) 2012-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+# ALSO LOOK AT THE FILE xrayutilities_id01_functions.py
+
+import numpy
+import xrayutilities as xu
+import matplotlib as mpl
+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
+
+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
+
+
+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)
+
+# number of points to be used during the gridding
+nx, ny, nz = 200,201,202
+
+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
+# 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)
+############################################
+
+# plot 2D sums using matplotlib
+plt.figure()
+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"))
+
+# 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.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
new file mode 100644
index 0000000..d7a21aa
--- /dev/null
+++ b/examples/xrayutilities_experiment_Powder_example_Iron.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) 2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import xrayutilities as xu
+import numpy
+#import matplotlib.pyplot as plt
+
+#en = (2*8048 + 8028)/3.
+en = 'CuKa1'
+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))
+
+print("Creating Fe powder ...")
+Fe_powder = xu.Powder(FeBCC,en=en)
+Fe_powder.PowderIntensity()
+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()
+
+
diff --git a/examples/xrayutilities_experiment_Powder_signal_calculation.py b/examples/xrayutilities_experiment_Powder_signal_calculation.py
new file mode 100644
index 0000000..8e35557
--- /dev/null
+++ b/examples/xrayutilities_experiment_Powder_signal_calculation.py
@@ -0,0 +1,41 @@
+# 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>
+
+import xrayutilities as xu
+import matplotlib.pyplot as plt
+
+energy = (2*8048 + 8028)/3. # copper k alpha 1,2
+
+# creating Indium powder
+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)
+
+plt.figure(); plt.clf()
+ax1 = plt.subplot(111)
+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")
+# 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.legend(); ax1.set_xlim(15,100); plt.grid()
diff --git a/examples/xrayutilities_experiment_angle_calculation.py b/examples/xrayutilities_experiment_angle_calculation.py
new file mode 100644
index 0000000..11eca8f
--- /dev/null
+++ b/examples/xrayutilities_experiment_angle_calculation.py
@@ -0,0 +1,50 @@
+# 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>
+
+import xrayutilities as xu
+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))
+
+# 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)))))
+
+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)))))
+
+
+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))))
+
+
+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))))
diff --git a/examples/xrayutilities_experiment_kappa.py b/examples/xrayutilities_experiment_kappa.py
new file mode 100644
index 0000000..7e581ee
--- /dev/null
+++ b/examples/xrayutilities_experiment_kappa.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) 2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import xrayutilities as xu
+import numpy
+
+# config for kappa geometry
+# set it either in the script or include it in on of the config files
+
+xu.config.KAPPA_PLANE = 'zy'
+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))
+
+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[0],qy[0],qz[0],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[0],qy[0],qz[0],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[0],qy[0],qz[0],numpy.linalg.norm((qx,qy,qz))))
+
diff --git a/examples/xrayutilities_export_data2vtk.py b/examples/xrayutilities_export_data2vtk.py
new file mode 100644
index 0000000..b33436a
--- /dev/null
+++ b/examples/xrayutilities_export_data2vtk.py
@@ -0,0 +1,78 @@
+# 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) 2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+
+import numpy
+import xrayutilities as xu
+import vtk
+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
+
+sample = "SAMPLENAME" # sample name -> used as spec file name
+ccdfiletmp = os.path.join(datadir,"CCDFILENAME_%04d.edf.gz") # template for the CCD file names
+
+
+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)
+
+# number of points to be used during the gridding
+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)
+
+# prepare data for export to VTK image file
+INT = xu.maplog(gint,3.0,0)
+
+qx0 = qx.min()
+dqx = (qx.max()-qx.min())/nx
+
+qy0 = qy.min()
+dqy = (qy.max()-qy.min())/ny
+
+qz0 = qz.min()
+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.SetScalarTypeToDouble()
+
+pd = image_data.GetPointData()
+pd.SetScalars(data_array)
+
+# export data to file
+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
new file mode 100644
index 0000000..cd850d4
--- /dev/null
+++ b/examples/xrayutilities_hotpixelkill_variant.py
@@ -0,0 +1,62 @@
+# 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) 2013 Raphael Grifone <raphael.grifone at esrf.fr>
+# 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.
+
+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
+import xrayutilities as xu
+import glob
+
+
+def hotpixelkill(ccd):
+ """
+ function to remove hot pixels from CCD frames
+ """
+ ccd[hotpixelnumbers] = 0
+ return ccd
+
+# identify hot pixels numbers from a series of dark images
+
+# open a series of 2D detector frames
+ccdavg = numpy.empty(0)
+n=0
+for f in glob.glob("G:\data\dark*.edf"):
+ e = xu.io.EDFFile(f)
+ ccdraw = e.data
+ try:
+ ccdavg += ccdraw
+ except:
+ ccdavg = ccdraw.astype(numpy.float)
+ n+=1
+
+ccdavg/=float(n)
+
+# adjust treshold value: either as absolute value or in relation to the maximum
+threshold = 10 # counts
+# or
+#threshold = ccdraw.max()*0.1 #take 10% of maximum intensity
+
+# determine hot pixels by comparison with the threshold value
+hotpixelnumbers = numpy.where(ccdraw>threshold)
+
+
diff --git a/examples/xrayutilities_id01_functions.py b/examples/xrayutilities_id01_functions.py
new file mode 100644
index 0000000..a22e895
--- /dev/null
+++ b/examples/xrayutilities_id01_functions.py
@@ -0,0 +1,160 @@
+# 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>
+
+# ALSO LOOK AT THE FILE xrayutilities_example_plot_3D_ESRF_ID01.py
+
+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
+# 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
+
+def filtfact(att):
+ """
+ function to determine the absorper correction factor
+ in case filters where used
+ """
+
+ 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
+ if ret.size > 1:
+ ret[:] = numpy.nan
+ ret[0 == attnum] = 1.0000
+ ret[2 == attnum] = 3.6769
+ return ret
+ else:
+ 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!
+
+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
+ 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):
+ """
+ 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')
+ ccdn = sdata['ccd_n']
+ 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):
+ # 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-
+
+ 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
+
+ if ccdframes:
+ mu = []
+ eta = []
+ phi = []
+ delta = []
+ nu = []
+
+
+ for idx in range(len(ccdn)):
+ i = ccdn[idx]
+ # read ccd image from EDF file
+ 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)
+
+ #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']))
+ # for new EDF files (recorded in year >~2013) use
+ mu.append(e.motors['mu'])
+ eta.append(e.motors['eta'])
+ phi.append(e.motors['phi'])
+ 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)
+
+ return qx,qy,qz,intensity
+
+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
+
+ **kwargs are passed to the rawmap function
+ """
+
+ 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
+
+
diff --git a/examples/xrayutilities_io_cif_parser.py b/examples/xrayutilities_io_cif_parser.py
new file mode 100644
index 0000000..25527c3
--- /dev/null
+++ b/examples/xrayutilities_io_cif_parser.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) 2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import xrayutilities as xu
+import numpy
+import os
+#import matplotlib.pyplot as plt
+
+# parse cif file to get unit cell structure
+cif_cal = xu.materials.CIFFile(os.path.join("data","Calcite.cif"))
+
+#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))
+
+powder_cal = xu.Powder(Calcite)
+powder_cal.PowderIntensity()
+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")
+
diff --git a/examples/xrayutilities_io_cif_parser_bi2te3.py b/examples/xrayutilities_io_cif_parser_bi2te3.py
new file mode 100644
index 0000000..09a9a19
--- /dev/null
+++ b/examples/xrayutilities_io_cif_parser_bi2te3.py
@@ -0,0 +1,29 @@
+# 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>
+
+import xrayutilities as xu
+import numpy
+import os
+
+# parse cif file to get unit cell structure
+ciff = xu.materials.CIFFile(os.path.join("data","bi2te3.cif"))
+
+#create material
+bite = xu.materials.Material("Bi2Te3",ciff.Lattice())
+
+#structure factor calculation
+# bite= bite.StructureFactor(bite.Q(h,k,l),energy)
diff --git a/examples/xrayutilities_linear_detector_parameters.py b/examples/xrayutilities_linear_detector_parameters.py
new file mode 100644
index 0000000..9b59986
--- /dev/null
+++ b/examples/xrayutilities_linear_detector_parameters.py
@@ -0,0 +1,36 @@
+# 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) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+script to show how the detector parameters (like pixel width, center channel
+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")
+
+# 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)
+
diff --git a/examples/xrayutilities_materials_Alloy_contentcalc.py b/examples/xrayutilities_materials_Alloy_contentcalc.py
new file mode 100644
index 0000000..060dfef
--- /dev/null
+++ b/examples/xrayutilities_materials_Alloy_contentcalc.py
@@ -0,0 +1,45 @@
+# 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>
+
+import xrayutilities as xu
+import matplotlib.pyplot as plt
+import numpy
+
+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?
+
+
+# draw two relaxation triangles for the given Alloy in the substrate
+[qxt0,qzt0] = alloy.RelaxationTriangle([2,2,4],substrate,hxrd001)
+alloy.x = 1.
+[qxt1,qzt1] = alloy.RelaxationTriangle([2,2,4],substrate,hxrd001)
+
+plt.figure(1)
+plt.clf()
+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]))
diff --git a/examples/xrayutilities_orientation_matrix.py b/examples/xrayutilities_orientation_matrix.py
new file mode 100644
index 0000000..b145cc4
--- /dev/null
+++ b/examples/xrayutilities_orientation_matrix.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) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+# 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.
+
+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
+ 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)
+"""
+
+import numpy
+import xrayutilities as xu
+
+# 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
+
+# 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 is a coordinate transformation objetct
+# calling
+tz(qsym)
+# 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
+
+qasym_tiltcorr = tz(qasym)
+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)
+
+# 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,
+# 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
+t = xu.math.Transform(numpy.linalg.inv(U))
+
+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)
+# or
+# qx,qy,qz = hxrd.Ang2Q.linear(om,tt,UB=U)
+# or
+# 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
new file mode 100644
index 0000000..42e3d7c
--- /dev/null
+++ b/examples/xrayutilities_peak_angles_beamtime.py
@@ -0,0 +1,76 @@
+# 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>
+
+import xrayutilities as xu
+import numpy
+
+#define elements
+In = xu.materials.elements.In
+P = xu.materials.elements.P
+
+# define materials
+#Si = xu.materials.Si
+InP = xu.materials.InP
+#InAs = xu.materials.InAs
+
+#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))
+
+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('-----------------------------------------------------------------------------------')
+
+ 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]]
+ 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)))
+
+ print('-----------------------------------------------------------------------------------')
+ # InP WZ reflections
+ 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)))
+
+ print('-----------------------------------------------------------------------------------')
+ # InP 4H
+ 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('-----------------------------------------------------------------------------------')
+
diff --git a/examples/xrayutilities_polefigure.py b/examples/xrayutilities_polefigure.py
new file mode 100644
index 0000000..a25db07
--- /dev/null
+++ b/examples/xrayutilities_polefigure.py
@@ -0,0 +1,115 @@
+# 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>
+
+import xrayutilities as xu
+import numpy
+import matplotlib.pyplot as plt
+import matplotlib as mpl
+import os.path
+from mpl_toolkits.basemap import *
+
+sample = "test"
+datadir = "data"
+basename = sample
+
+eps = 0.01
+# plot settings
+mpl.rcParams['font.size'] = 18.0
+mpl.rcParams['axes.labelsize'] = 'large'
+mpl.rcParams['legend.fancybox'] = True
+mpl.rcParams['legend.handletextpad'] = 0.5
+mpl.rcParams['legend.fontsize'] = 'medium'
+mpl.rcParams['figure.subplot.bottom'] = 0.13
+mpl.rcParams['figure.subplot.top'] = 0.93
+mpl.rcParams['figure.subplot.left'] = 0.14
+mpl.rcParams['figure.subplot.right'] = 0.915
+mpl.rcParams['savefig.dpi'] = 300
+mpl.rcParams['axes.grid'] = False
+
+#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))
+
+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"))
+s = df.scan
+
+chi = 90-s['Psi']
+phi = s['Phi']
+INT = s['detector']
+
+#create 2D arrays for the angles
+CHI = chi[:,numpy.newaxis]*numpy.ones(INT.shape)
+PHI = phi
+
+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)
+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])
+
+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)
+
+# plot normaldir
+# calculate spherical coordinate angles
+[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.)
+
+# 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
+ # 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')
+
diff --git a/examples/xrayutilities_read_panalytical.py b/examples/xrayutilities_read_panalytical.py
new file mode 100644
index 0000000..b00dd0a
--- /dev/null
+++ b/examples/xrayutilities_read_panalytical.py
@@ -0,0 +1,72 @@
+# 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>
+# Copyright (C) 2012 Tanja Etzelstorfer <tanja.etzelstorfer at jku.at>
+
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import xrayutilities as xu
+
+# plot settings for matplotlib
+mpl.rcParams['font.family'] = 'serif'
+mpl.rcParams['font.size'] = 20.0
+mpl.rcParams['axes.labelsize'] = 'large'
+mpl.rcParams['figure.subplot.bottom'] = 0.16
+mpl.rcParams['figure.subplot.left'] = 0.17
+mpl.rcParams['savefig.dpi'] = 200
+mpl.rcParams['axes.grid'] = False
+
+
+# global setting for the experiment
+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
+Si = xu.materials.Si
+Ge = xu.materials.Ge
+SiGe = xu.materials.SiGe(1) # parameter x_Ge = 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
+ttalign = 69.1283
+[omnominal,dummy,dummy,ttnominal] = hxrd.Q2Ang(Si.Q(0,0,4)) # nominal values of the substrate peak
+
+# read the data from the xrdml files
+om,tt,psd = xu.io.getxrdml_map(sample+'_%d.xrdml',[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)
+
+# convert angular coordinates to reciprocal space + correct for offsets
+[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)
+
+# plot the intensity as contour plot
+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')
diff --git a/examples/xrayutilities_read_seifert.py b/examples/xrayutilities_read_seifert.py
new file mode 100644
index 0000000..db19a9d
--- /dev/null
+++ b/examples/xrayutilities_read_seifert.py
@@ -0,0 +1,45 @@
+# 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) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import matplotlib.pyplot as plt
+import xrayutilities as xu
+import os
+
+# global setting for the experiment
+sample = "testnja" # sample name used also as file name for the data file
+
+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")
+
+# convert angular coordinates to reciprocal space + correct for offsets
+[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)
+
+# plot the intensity as contour plot
+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)")
diff --git a/examples/xrayutilities_read_spec.py b/examples/xrayutilities_read_spec.py
new file mode 100644
index 0000000..a492e7f
--- /dev/null
+++ b/examples/xrayutilities_read_spec.py
@@ -0,0 +1,139 @@
+# 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>
+
+"""
+Example script to show how to use xrayutilities to read and plot
+reciprocal space map scans from a spec file created at the ESRF/ID10B
+
+for details about the measurement see:
+ D Kriegner et al. Nanotechnology 22 425704 (2011)
+ http://dx.doi.org/10.1088/0957-4484/22/42/425704
+"""
+
+import numpy
+import tables
+import matplotlib as mpl
+import matplotlib.pyplot as plt
+import xrayutilities as xu
+import os
+
+# plot settings for matplotlib
+mpl.rcParams['font.family'] = 'serif'
+mpl.rcParams['font.size'] = 20.0
+mpl.rcParams['axes.labelsize'] = 'large'
+mpl.rcParams['figure.subplot.bottom'] = 0.16
+mpl.rcParams['figure.subplot.left'] = 0.17
+mpl.rcParams['savefig.dpi'] = 200
+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
+InP = xu.materials.InP
+
+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)
+
+# 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()
+s.Save2HDF5(h5file)
+
+#################################
+# InP (333) reciprocal space map
+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
+
+# 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)
+
+# convert angular coordinates to reciprocal space + correct for offsets
+[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)
+
+# plot the intensity as contour plot
+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)
+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
+ttalign = 80.099
+
+[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')
+# 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)
+
+# convert angular coordinates to reciprocal space + correct for offsets
+[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)
+# calculate intensity which should be plotted
+INT = xu.maplog(gridder.gdata.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.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
new file mode 100644
index 0000000..3c77bc3
--- /dev/null
+++ b/examples/xrayutilities_reflection_strength.py
@@ -0,0 +1,30 @@
+# 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>
+
+import xrayutilities as xu
+import numpy
+
+# defining material and experimental setup
+InAs = xu.materials.InAs
+energy= 8048 # eV
+
+# calculate the structure factor for InAs (111) (222) (333)
+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)))
diff --git a/examples/xrayutilities_user.conf b/examples/xrayutilities_user.conf
new file mode 100644
index 0000000..31c3c0a
--- /dev/null
+++ b/examples/xrayutilities_user.conf
@@ -0,0 +1,30 @@
+# XRUTILS user 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
+
+# if you want to use this user-specific config file you need to place it in
+# ~/.xrayutilities.conf
+# or the local directory
+# ./xrayutilities.conf
+
+# The config file with the default parameters is found in the python installation
+# path of xrayutilities. It is however not recommended to change things there,
+# instead the user-specific config file
+
+# begin of xrayutilities configuration
+[xrayutilities]
+
+# verbosity level of information and debugging outputs
+# 0: no output
+# 1: very import notes for users
+# 2: less import notes for users (e.g. intermediate results)
+# 3: debuging output (e.g. print everything, which could be interesing)
+verbosity=1
+
+# default wavelength in Angstrom,
+# wavelength=1.5406
+
+# default energy in eV
+# if energy is given wavelength settings will be ignored
+# energy=8048
diff --git a/setup.py b/setup.py
new file mode 100644
index 0000000..8e2000e
--- /dev/null
+++ b/setup.py
@@ -0,0 +1,103 @@
+# This file is part of xrayutilities.
+#
+# xrayutilies 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2010-2011,2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+from distutils.core import setup, Extension
+from distutils.command.build_ext import build_ext
+from distutils.fancy_getopt import FancyGetopt
+import os.path
+import numpy
+
+cliopts = []
+cliopts.append(("without-openmp",None,"build without OpenMP support"))
+
+options = FancyGetopt(option_table = cliopts)
+args,opts = options.getopt()
+
+#set default flags
+without_openmp = False
+
+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' : [] }
+
+user_macros = []
+if not without_openmp:
+ user_macros = [('__OPENMP__',None)]
+ copt["msvc"].append('/openmp')
+ copt["mingw32"].append("-fopenmp")
+ copt["unix"].append("-fopenmp")
+ lopt["mingw32"].append("-fopenmp")
+ lopt["unix"].append("-lgomp")
+
+
+class build_ext_subclass( build_ext ):
+ def build_extensions(self):
+ c = self.compiler.compiler_type
+ # set custom compiler options
+ if copt.has_key(c):
+ for e in self.extensions:
+ e.extra_compile_args = copt[ c ]
+ if lopt.has_key(c):
+ for e in self.extensions:
+ e.extra_link_args = lopt[ c ]
+ build_ext.build_extensions(self)
+
+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')],
+ define_macros = user_macros)
+
+setup(name="xrayutilities",
+ version="1.0.1",
+ 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 = {'build_ext': build_ext_subclass },
+ url="http://xrayutilities.sourceforge.net",
+ license="GPLv2",
+ script_args = args
+ )
diff --git a/xrayutilities.pdf b/xrayutilities.pdf
new file mode 100644
index 0000000..b024b1d
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diff --git a/xrayutilities/__init__.py b/xrayutilities/__init__.py
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+++ b/xrayutilities/__init__.py
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+# 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2011 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*.
+
+It helps with planning experiments as well as analyzing the data.
+
+Authors:
+ Dominik Kriegner <dominik.kriegner at gmail.com> and
+ Eugen Wintersberger <eugen.wintersberger at desy.de>
+"""
+
+# load configuration
+from . import config
+
+from . import math
+from . import io
+from . import materials
+from . import analysis
+
+from .experiment import Experiment
+from .experiment import HXRD
+from .experiment import NonCOP
+from .experiment import GID
+from .experiment import GID_ID10B
+from .experiment import GISAXS
+from .experiment import Powder
+from .experiment import QConversion
+
+from .normalize import blockAverage1D
+from .normalize import blockAverage2D
+from .normalize import blockAveragePSD
+from .normalize import IntensityNormalizer
+
+from .gridder import Gridder1D
+from .gridder2d import Gridder2D
+from .gridder3d import Gridder3D
+
+from .utilities import maplog
+from .utilities import lam2en
+from .utilities import wavelength
+from .utilities import energy
diff --git a/xrayutilities/analysis/__init__.py b/xrayutilities/analysis/__init__.py
new file mode 100644
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+++ b/xrayutilities/analysis/__init__.py
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+# 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) 2011-2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+xrayutilities.analysis is a package for assisting with the analysis of
+x-ray diffraction data, mainly reciprocal space maps
+
+Routines for obtaining line cuts from gridded reciprocal space maps are
+offered, with the ability to integrate the intensity perpendicular to the
+line cut direction.
+"""
+
+# functions from sample_align.py
+from .sample_align import psd_refl_align
+from .sample_align import psd_chdeg
+from .sample_align import linear_detector_calib
+from .sample_align import area_detector_calib
+from .sample_align import area_detector_calib_hkl
+from .sample_align import miscut_calc
+from .sample_align import fit_bragg_peak
+
+# functions from line_cuts.py
+from .line_cuts import get_qx_scan
+from .line_cuts import get_qz_scan
+from .line_cuts import get_qz_scan_int
+
+from .line_cuts import get_omega_scan_q
+from .line_cuts import get_omega_scan_ang
+
+from .line_cuts import get_radial_scan_q
+from .line_cuts import get_radial_scan_ang
+
+from .line_cuts import get_ttheta_scan_q
+from .line_cuts import get_ttheta_scan_ang
+
+from .line_cuts import fwhm_exp
+
+# functions from line_cuts3d.py
+from .line_cuts3d import get_qx_scan3d
+from .line_cuts3d import get_qy_scan3d
+from .line_cuts3d import get_qz_scan3d
+
+# misc
+from .misc import getangles
diff --git a/xrayutilities/analysis/line_cuts.py b/xrayutilities/analysis/line_cuts.py
new file mode 100644
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--- /dev/null
+++ b/xrayutilities/analysis/line_cuts.py
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+# 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) 2011-2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2011 Tanja Etzelstorfer <tanja.etzelstorfer at jku.at>
+
+import numpy
+
+from .. import config
+from .. import experiment
+
+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)
+
+ Parameter
+ ---------
+ pos: position of the data points
+ data: data values
+
+ Returns
+ -------
+ fwhm value (single float)
+ """
+
+ m = data.max()
+ p0 = numpy.argmax(data)
+ datal = data[:p0]
+ datar = data[p0:]
+
+ # 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)
+ 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
+
+ # 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)
+ 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
+
+ return numpy.abs(pr - pl)
+
+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
+
+ Parameters
+ ----------
+ x,y: coordinates of the point of interest (float)
+ xgrid,ygrid: grid coordinates in x and y direction (array)
+
+ Returns
+ -------
+ ix,iy: index of the closest gridpoint (lower left) of the point (x,y)
+ """
+ dx = xgrid[1]-xgrid[0]
+ dy = ygrid[1]-ygrid[0]
+
+ ix = int((x-xgrid[0])/dx)
+ iy = int((y-ygrid[0])/dy)
+
+ #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) )
+
+ return ix,iy
+
+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
+ intensity matrix, or summing up a given range along qz
+
+ 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)
+ 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)
+
+ Returns
+ -------
+ qx,qxint: qx scan coordinates and intensities (bounds=False)
+ qx,qxint,(qxb,qyb): qx scan coordinates and intensities + scan bounds for plotting
+
+ Example
+ -------
+ >>> qxcut,qxcut_int = get_qx_scan(qx,qz,inten,5.0,qrange=0.03)
+ """
+
+ if qzpos < qz.min() or qzpos > qz.max():
+ 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 'qmin' in kwargs:
+ qxmin = max(qx.min(),kwargs['qmin'])
+ else: qxmin = qx.min()
+
+ if 'qmax' in kwargs:
+ qxmax = min(qx.max(),kwargs['qmax'])
+ else: qxmax = qx.max()
+
+ if 'qrange' in kwargs:
+ qrange = kwargs['qrange']
+ else: qrange = 0.
+
+ if 'bounds' in kwargs:
+ bounds = kwargs['bounds']
+ 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)
+ if ('qmin' not in kwargs) and ('qmax' not in kwargs):
+ 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.)))
+
+ 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))
+ if bounds:
+ 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)
+ else:
+ if bounds:
+ return qx[ixmin:ixmax+1],intensity[ixmin:ixmax+1,izmin],qxbounds
+ else:
+ return qx[ixmin:ixmax+1],intensity[ixmin:ixmax+1,izmin]
+
+
+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
+
+ 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)
+ 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)
+ intdir: integration direction
+ 'omega': sample rocking angle (default)
+ '2theta': scattering angle
+
+ Returns
+ -------
+ qz,qzint: qz scan coordinates and intensities (bounds=False)
+ qz,qzint,(qzb,qzb): qz scan coordinates and intensities + scan bounds for plotting
+
+ Example
+ -------
+ >>> qzcut,qzcut_int = get_qz_scan_int(qx,qz,inten,5.0,omrange=0.3)
+ """
+
+ if 'lam' in kwargs:
+ lam = kwargs['lam']
+ exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam,geometry='real')
+ else:
+ exp = experiment.HXRD([1,0,0],[0,0,1])
+
+ if 'angrange' in kwargs:
+ angrange = kwargs['angrange']
+ else:
+ angrange = 0.
+
+ if 'qmin' in kwargs:
+ qzmin = max(qz.min(),kwargs['qmin'])
+ else: qzmin = qz.min()
+
+ if 'qmax' in kwargs:
+ qzmax = min(qz.max(),kwargs['qmax'])
+ else: qzmax = qz.max()
+
+ if 'bounds' in kwargs:
+ bounds = kwargs['bounds']
+ else: bounds = False
+
+ if 'intdir' in kwargs:
+ if kwargs['intdir'] in ['omega','2theta']:
+ intdir = kwargs['intdir']
+ else:
+ print("XU:analysis.get_qz_scan_int: invalid intdir given; using 'omega'")
+ intdir = 'omega'
+ else: intdir = 'omega'
+
+ # find line corresponding to qxpos
+ 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
+
+ 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))
+
+ # integration for omega direction
+ 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)
+ 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
+ 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)
+ 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
+ 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)
+
+ 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)
+ 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])
+
+ 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))
+
+ 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)
+ else:
+ return qzcenter,intscan
+
+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
+ intensity matrix, or summing up a given range along qx
+
+ 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)
+ qxpos: 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
+
+ Returns
+ -------
+ qz,qzint: qz scan coordinates and intensities
+
+ Example
+ -------
+ >>> qzcut,qzcut_int = get_qz_scan(qx,qz,inten,1.5,qrange=0.03)
+ """
+
+ if 'bounds' in kwargs:
+ bounds = kwargs['bounds']
+ else: bounds = False
+
+ if bounds:
+ 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)
+
+
+def get_omega_scan_q(qx,qz,intensity,qxcenter,qzcenter,omrange,npoints,**kwargs):
+ """
+ extracts an omega scan from a gridded reciprocal space map
+
+ 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)
+ 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
+ npoints: number of points of the omega scan
+
+ **kwargs: possible keyword arguments:
+ 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)
+
+ 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)
+
+ Example
+ -------
+ >>> omcut, intcut = get_omega_scan(qx,qz,intensity,0.0,5.0,2.0,200)
+ """
+
+ if 'lam' in kwargs:
+ lam = kwargs['lam']
+ exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ else:
+ 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")
+
+ 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):
+ """
+ extracts an omega scan from a gridded reciprocal space map
+
+ 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)
+ 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
+ npoints: number of points of the omega scan
+
+ **kwargs: possible keyword arguments:
+ 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)
+
+ 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)
+
+ Example
+ -------
+ >>> omcut, intcut = get_omega_scan(qx,qz,intensity,0.0,5.0,2.0,200)
+ """
+
+ if 'lam' in kwargs:
+ lam = kwargs['lam']
+ exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ else:
+ exp = experiment.HXRD([1,0,0],[0,0,1])
+
+ if 'relative' in kwargs:
+ relative = kwargs['relative']
+ 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]
+
+ 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
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.analysis.get_omega_scan: using %d subscans for integration" % (nint))
+
+ if 'bounds' in kwargs:
+ bounds = kwargs['bounds']
+ else: bounds = False
+
+ # angles of central line scan
+ 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,:]
+
+ intOM1d = numpy.zeros(OMS.size)
+ OMS1d = OMS.reshape(OMS.size)
+ TTS1d = TTS.reshape(OMS.size)
+ 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]
+
+ 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)
+ else:
+ return omscan,intom
+
+
+def get_omega_scan_bounds_ang(omcenter,ttcenter,omrange,npoints,**kwargs):
+ """
+ return reciprocal space boundaries of omega scan
+
+ Parameters
+ ----------
+ 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
+ npoints: number of points of the omega scan
+
+ **kwargs: possible keyword arguments:
+ qrange: integration range perpendicular to scan direction
+ lam: wavelength for use in the conversion to angular coordinates
+
+ Returns
+ -------
+ qx,qz: reciprocal space coordinates of the omega scan boundaries
+
+ Example
+ -------
+ >>> qxb,qzb = get_omega_scan_bounds_ang(1.0,4.0,2.4,240,qrange=0.1)
+ """
+ if 'lam' in kwargs:
+ lam = kwargs['lam']
+ exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ else:
+ 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]
+
+ nint=2
+
+ # angles of central line scan
+ 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,:]
+ 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]
+ for i in range(npoints):
+ 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])
+
+
+def get_radial_scan_q(qx,qz,intensity,qxcenter,qzcenter,ttrange,npoints,**kwargs):
+ """
+ extracts a radial scan from a gridded reciprocal space map
+
+ 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)
+ 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
+ npoints: number of points of the radial scan
+
+ **kwargs: possible keyword arguments:
+ 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)
+
+ Returns
+ -------
+ 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)
+
+ Example
+ -------
+ >>> 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)
+ else:
+ 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")
+
+ 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):
+ """
+ extracts a radial scan from a gridded reciprocal space map
+
+ 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)
+ 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
+ npoints: number of points of the radial scan
+
+ **kwargs: possible keyword arguments:
+ 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)
+
+ Returns
+ -------
+ 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)
+
+ Example
+ -------
+ >>> 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)
+ else:
+ exp = experiment.HXRD([1,0,0],[0,0,1])
+
+ if 'relative' in kwargs:
+ relative = kwargs['relative']
+ 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])
+
+ if 'Nint' in kwargs:
+ nint = kwargs['Nint']
+ else:
+ 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))
+
+ if 'bounds' in kwargs:
+ bounds = kwargs['bounds']
+ 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)
+
+ # 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))
+
+ intrad1d = numpy.zeros(OMS.size)
+ OMS1d = OMS.reshape(OMS.size)
+ TTS1d = TTS.reshape(OMS.size)
+ 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]
+
+ 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)
+ else:
+ return omscan,ttscan,intrad
+
+
+def get_radial_scan_bounds_ang(omcenter,ttcenter,ttrange,npoints,**kwargs):
+ """
+ return reciprocal space boundaries of radial scan
+
+ Parameters
+ ----------
+ 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
+ npoints: number of points of the radial scan
+
+ **kwargs: possible keyword arguments:
+ omrange: integration range perpendicular to scan direction
+ lam: wavelength for use in the conversion to angular coordinates
+
+ Returns
+ -------
+ qxrad,qzrad: reciprocal space boundaries of radial scan
+
+ Example
+ -------
+ >>>
+ """
+
+ if 'lam' in kwargs:
+ lam = kwargs['lam']
+ exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ else:
+ 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.
+
+ 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)
+
+ # 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))
+
+ # invert order of second half of angular coordinates
+ 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]
+
+ 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])
+
+
+def get_ttheta_scan_q(qx,qz,intensity,qxcenter,qzcenter,ttrange,npoints,**kwargs):
+ """
+ extracts a twotheta scan from a gridded reciprocal space map
+
+ 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)
+ 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
+ npoints: number of points of the radial scan
+
+ **kwargs: possible keyword arguments:
+ 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)
+
+ 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)
+
+ Example
+ -------
+ >>> ttc,cut_int = get_ttheta_scan_q(qx,qz,intensity,0.0,4.0,4.4,440)
+ """
+
+ if 'lam' in kwargs:
+ lam = kwargs['lam']
+ exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ else:
+ 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")
+
+ 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):
+ """
+ extracts a twotheta scan from a gridded reciprocal space map
+
+ 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)
+ 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
+ npoints: number of points of the radial scan
+
+ **kwargs: possible keyword arguments:
+ 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)
+
+ 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)
+
+ Example
+ -------
+ >>> ttc,cut_int = get_ttheta_scan_ang(qx,qz,intensity,32.0,64.0,4.0,400)
+ """
+
+ if 'lam' in kwargs:
+ lam = kwargs['lam']
+ exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ else:
+ exp = experiment.HXRD([1,0,0],[0,0,1])
+
+ if 'relative' in kwargs:
+ relative = kwargs['relative']
+ else: relative = True
+
+ if 'omrange' in kwargs:
+ omrange = kwargs['omrange']
+ else:
+ omrange = 0.
+ dom_m = omrange
+ dom_p = omrange
+
+ 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
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.analysis.get_radial_scan: using %d subscans for integration" % (nint))
+
+ if 'bounds' in kwargs:
+ bounds = kwargs['bounds']
+ else: bounds = False
+
+ # angles of central line scan
+ 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))
+
+ inttt1d = numpy.zeros(OMS.size)
+ OMS1d = OMS.reshape(OMS.size)
+ TTS1d = TTS.reshape(OMS.size)
+ 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]
+
+ 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)
+ else:
+ return ttscan,inttt
+
+
+def get_ttheta_scan_bounds_ang(omcenter,ttcenter,ttrange,npoints,**kwargs):
+ """
+ return reciprocal space boundaries of 2theta scan
+
+ Parameters
+ ----------
+ 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 2theta scan to extract
+ npoints: number of points of the 2theta scan
+
+ **kwargs: possible keyword arguments:
+ omrange: integration range in omega direction
+ lam: wavelength for use in the conversion to angular coordinates
+
+ Returns
+ -------
+ 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)
+
+ Example
+ -------
+ >>>
+ """
+
+ if 'lam' in kwargs:
+ lam = kwargs['lam']
+ exp = experiment.HXRD([1,0,0],[0,0,1],wl=lam)
+ else:
+ exp = experiment.HXRD([1,0,0],[0,0,1])
+
+ if 'omrange' in kwargs:
+ omrange = kwargs['omrange']
+ else:
+ omrange = 0.
+ dom_m = omrange
+ dom_p = omrange
+
+ nint = 2
+
+ # angles of central line scan
+ 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))
+
+ 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]
+ for i in range(npoints):
+ 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])
+
diff --git a/xrayutilities/analysis/line_cuts3d.py b/xrayutilities/analysis/line_cuts3d.py
new file mode 100644
index 0000000..6333109
--- /dev/null
+++ b/xrayutilities/analysis/line_cuts3d.py
@@ -0,0 +1,229 @@
+# 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>
+
+import numpy
+
+from .. import config
+from .. import experiment
+from .. import gridder as xugridder
+
+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)
+
+ Returns
+ -------
+ 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]
+
+ 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
+ # 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))
+
+ return ix,iy,iz
+
+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
+ intensity matrix, or summing up a given area around this position
+
+ Parameters
+ ----------
+ gridder: 3d xrayutilities.Gridder3D object containing the data
+ qypos,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
+
+ Returns
+ -------
+ qx,qxint: qx scan coordinates and intensities
+
+ Example
+ -------
+ >>> qxcut,qxcut_int = get_qx_scan3d(gridder,0,0,qrange=0.03)
+ """
+
+ 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():
+ raise ValueError("given qypos is not in the range of the given Y axis")
+
+ if qzpos < gridder.zaxis.min() or qzpos > gridder.zaxis.max():
+ 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()
+
+ if 'qmax' in kwargs:
+ qxmax = min(gridder.xaxis.max(),kwargs['qmax'])
+ else: qxmax = gridder.xaxis.max()
+
+ if 'qrange' in kwargs:
+ qrange = kwargs['qrange']
+ 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)
+ if ('qmin' not in kwargs) and ('qmax' not in kwargs):
+ 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))
+ else:
+ return gridder.xaxis[ixmin:ixmax+1],gridder.gdata[ixmin:ixmax+1,iymin,izmin]
+
+
+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
+ intensity matrix, or summing up a given area around this position
+
+ Parameters
+ ----------
+ gridder: 3d xrayutilities.Gridder3D object containing the data
+ qxpos,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
+
+ Returns
+ -------
+ qy,qyint: qy scan coordinates and intensities
+
+ Example
+ -------
+ >>> qycut,qycut_int = get_qy_scan3d(gridder,0,0,qrange=0.03)
+ """
+
+ 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():
+ raise ValueError("given qxpos is not in the range of the given X axis")
+
+ if qzpos < gridder.zaxis.min() or qzpos > gridder.zaxis.max():
+ 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()
+
+ if 'qmax' in kwargs:
+ qymax = min(gridder.yaxis.max(),kwargs['qmax'])
+ else: qymax = gridder.yaxis.max()
+
+ if 'qrange' in kwargs:
+ qrange = kwargs['qrange']
+ 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)
+ if ('qmin' not in kwargs) and ('qmax' not in kwargs):
+ 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))
+ else:
+ return gridder.yaxis[iymin:iymax+1],gridder.gdata[ixmin,iymin:iymax+1,izmin]
+
+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
+ intensity matrix, or summing up a given area around this position
+
+ Parameters
+ ----------
+ gridder: 3d xrayutilities.Gridder3D object containing the data
+ qxpos,qypos: 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
+
+ Returns
+ -------
+ qz,qzint: qz scan coordinates and intensities
+
+ Example
+ -------
+ >>> qzcut,qzcut_int = get_qz_scan3d(gridder,0,0,qrange=0.03)
+ """
+
+ 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():
+ raise ValueError("given qxpos is not in the range of the given X axis")
+
+ if qypos < gridder.yaxis.min() or qypos > gridder.yaxis.max():
+ 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()
+
+ if 'qmax' in kwargs:
+ qzmax = min(gridder.zaxis.max(),kwargs['qmax'])
+ else: qzmax = gridder.zaxis.max()
+
+ if 'qrange' in kwargs:
+ qrange = kwargs['qrange']
+ 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)
+ if ('qmin' not in kwargs) and ('qmax' not in kwargs):
+ 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))
+ else:
+ return gridder.zaxis[izmin:izmax+1],gridder.gdata[ixmin,iymin,izmin:izmax+1]
+
diff --git a/xrayutilities/analysis/misc.py b/xrayutilities/analysis/misc.py
new file mode 100644
index 0000000..77c14f6
--- /dev/null
+++ b/xrayutilities/analysis/misc.py
@@ -0,0 +1,94 @@
+# 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>
+
+"""
+miscellaneous functions helpful in the analysis and experiment
+"""
+
+import numpy
+
+from .. import config
+from .. import math
+
+def getangles(peak,sur,inp):
+ """
+ calculates the chi and phi angles for a given peak
+
+ Parameter
+ ---------
+
+ peak: array which gives hkl for the peak of interest
+ sur: hkl of the surface
+ inp: inplane reference peak or direction
+
+ Returns
+ -------
+ [chi,phi] for the given peak on surface sur with inplane direction inp as reference
+
+ Example
+ -------
+ To get the angles for the -224 peak on a 111 surface type
+ [chi,phi] = getangles([-2,2,4],[1,1,1],[2,2,4])
+
+ """
+
+ # transform input to numpy.arrays
+ peak = numpy.array(peak)
+ 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)
+
+ # calculate reference inplane direction
+ 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
+ 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):
+ 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:
+ phi = 0.
+ 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
+ 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)
+
+
diff --git a/xrayutilities/analysis/sample_align.py b/xrayutilities/analysis/sample_align.py
new file mode 100644
index 0000000..b3ded5f
--- /dev/null
+++ b/xrayutilities/analysis/sample_align.py
@@ -0,0 +1,1807 @@
+# 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) 2011,2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+functions to help with experimental alignment during experiments, especially for
+experiments with linear detectors
+"""
+
+import re
+import numpy
+import scipy
+import scipy.stats
+import scipy.optimize as optimize
+import time
+from scipy.odr import odrpack as odr
+from scipy.odr import models
+from scipy.ndimage.measurements import center_of_mass
+
+from .. import config
+from .. import math
+from .. import utilities
+from .line_cuts import fwhm_exp
+from ..exception import InputError
+from .. import cxrayutilities
+
+try:
+ from matplotlib import pyplot as plt
+except RuntimeError:
+ if config.VERBOSITY >= config.INFO_ALL:
+ 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
+#################################################
+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)
+ or the equivalent including a detector tilt
+
+ Parameters
+ ----------
+ angles: detector angles for which the position of the beam was
+ measured
+ channels: detector channels where the beam was found
+
+ 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)
+ datap: plot format of data points
+ modelline: plot format of modelline
+ modeltilt: plot format of modeltilt
+ fignum: figure number to use for the plot
+ 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
+
+ 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.
+ centerch: center channel of the detector
+ 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
+ """
+
+ if stdev == None:
+ stdevu = numpy.ones(len(channels))
+ else:
+ stdevu = stdev
+
+ # define detector model and other functions needed for the tilt
+ def straight_tilt(p, x):
+ """
+ model for straight-linear detectors including tilt
+
+ Parameters
+ ----------
+ p ... [L/w_pix*pi/180 ~= channel/degree, center_channel, detector_tilt]
+ with L sample detector disctance
+ 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]
+ return r
+
+ def straight_tilt_der_x(p, x):
+ """
+ derivative of straight-linear detector model with respect to the angle
+ for parameter description see straigt_tilt
+ """
+ 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))
+ 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
+ """
+ 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.shape = (3,) + x.shape
+ return r
+
+ # fit linear
+ model = models.unilinear
+ 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)
+ # 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])
+ # fit type 2 for least squares
+ my_odr.set_job(fit_type=2)
+ fittilt = my_odr.run()
+
+ try: plt.__name__
+ except NameError:
+ 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:
+ plt.figure()
+ 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='')
+ 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)
+ else:
+ 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)
+
+ 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)
+ 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)
+ 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.xlabel("detector angle (deg)")
+ plt.ylabel("ch. num. - linear trend")
+ plt.grid(True)
+ 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]))
+ else:
+ plt.suptitle("L/w*pi/180: %8.2f; center channel: %8.2f"%(fittan.beta[0],fittan.beta[1]))
+
+ if usetilt:
+ fit = fittilt
+ else:
+ fit = fittan
+
+ 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]))
+ 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]))
+
+ if usetilt:
+ 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.)
+
+
+#################################################
+## channel per degree calculation from scan with
+## linear detector (determined maximum by Gauss fit)
+#################################################
+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
+ ----------
+ 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+'
+
+ selected options from psd_chdeg:
+ 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
+
+ returns
+ -------
+ 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
+ """
+
+ if "detaxis" in keyargs:
+ detrotaxis = keyargs["detaxis"]
+ keyargs.pop("detaxis")
+ else: # use default
+ detrotaxis = 'x+'
+ if "r_i" in keyargs:
+ r_i = keyargs["r_i"]
+ keyargs.pop("r_i")
+ else: # use default
+ r_i = 'y+'
+
+ # max intensity per spectrum
+ mca_int = mca_spectra.sum(axis=1)
+ mca_avg = numpy.average(mca_int)
+ mca_rowmax = numpy.max(mca_int)
+ mca_std = numpy.std(mca_int)
+
+ # determine positions
+ pos = []
+ posstd = []
+ ang = []
+ nignored = 0
+ for i in range(len(mca_spectra)):
+ #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):
+ if config.VERBOSITY >= config.DEBUG:
+ 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
+
+ # 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)
+ pos.append(param[0])
+ posstd.append(perr[0])
+ ang.append(angle[i])
+
+ ang = numpy.array(ang)
+ pos = numpy.array(pos)
+ posstd = numpy.array(posstd)
+
+ detparam = psd_chdeg(ang, pos, stdev=posstd, **keyargs)
+ if numpy.sign(detparam[0]) > 0:
+ sign = '-'
+ else:
+ sign = '+'
+
+ 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=='+':
+ return '-'
+ else:
+ return '+'
+ else:
+ return char
+
+ if argm == 0:
+ detaxis = 'x'+flipsign(sign,detd[argm])
+ elif argm == 1:
+ detaxis = 'y'+flipsign(sign,detd[argm])
+ elif argm == 2:
+ 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:
+ 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))
+
+ return detparam
+
+######################################################
+## 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):
+ """
+ function to calibrate the detector parameters of an area detector
+ it determines the detector tilt possible rotations and offsets in the
+ detector arm angles
+
+ parameters
+ ----------
+ angle1 ..... outer detector arm angle
+ angle2 ..... inner detector arm angle
+ ccdimages .. images of the ccd taken at the angles given above
+ detaxis .... detector arm rotation axis
+ default: ['z+','y-']
+ r_i ........ primary beam direction [xyz][+-]
+ 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.
+ 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
+ """
+
+ debug=False
+ plotlog=False
+ if plot:
+ try: plt.__name__
+ except NameError:
+ print("XU.analyis.area_detector_calib: Warning: plot functionality not available")
+ plot = False
+
+ if wl==None:
+ wl = config.WAVELENGTH
+ else:
+ wl = utilities.wavelength(wl)
+
+ t0 = time.time()
+ Npoints = len(angle1)
+ if debug:
+ 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)
+ n2 = n1
+ ang1 = n1
+ ang2 = n1
+
+ avg = 0
+ for i in range(Npoints):
+ avg += numpy.sum(ccdimages[i])
+ avg /= float(Npoints)
+ (N1,N2) = ccdimages[0].shape
+
+ if debug:
+ 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)
+ 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))
+
+ # determine detector directions
+ detdir1,detdir2 = _determine_detdir(ang1-start[3],ang2,n1,n2,detaxis,r_i)
+
+ epslist = []
+ paramlist = []
+ epsmin = 1.
+ fitmin = None
+
+ print("tiltaz tilt detrot offset: error (relative) (fittime)")
+ print("------------------------------------------------------------")
+ #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):
+ 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)
+ epslist.append(eps)
+ paramlist.append(param)
+ if epslist[-1]<epsmin:
+ epsmin = epslist[-1]
+ parammin = param
+ fitmin = fit
+ detrot = param[6]
+ if debug:
+ print("single fit")
+ print(param)
+
+ Ntiltaz = 1 if fix[0] else 5
+ 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
+
+ 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):
+ 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)
+ 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)))
+
+ 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("************************\n")
+
+ (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset) = parammin
+
+ if plot:
+ if fig:
+ plt.figure(fig.number)
+ else:
+ 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)')
+ 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))
+ for p in range(8):
+ plt.subplot(3,3,p+1)
+ if plotlog:
+ 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.xlabel(labels[p])
+
+ for p in range(8):
+ 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')
+ 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.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))
+
+ 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):
+ """
+ determines detector pixel direction from correlation analysis of linear fits to the observed
+ pixel numbers of the primary beam.
+ """
+ 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)
+ if debug:
+ 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.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.legend()
+ plt.xlabel('angle 2')
+
+ # determine detector directions
+ 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)
+ if numpy.sign(s1) > 0:
+ if sign1 > 0:
+ detdir1 += '-'
+ else:
+ detdir1 += '+'
+ else:
+ if sign1 > 0:
+ detdir1 += '+'
+ else:
+ detdir1 += '-'
+
+ if numpy.sign(s4) > 0:
+ if sign2 > 0:
+ detdir2 += '-'
+ else:
+ detdir2 += '+'
+ else:
+ if sign2 > 0:
+ detdir2 += '+'
+ else:
+ detdir2 += '-'
+ else:
+ detdir1 = chr(s-c2)
+ detdir2 = chr(s-c1)
+ if numpy.sign(s3) > 0:
+ if sign2 > 0:
+ detdir1 += '-'
+ else:
+ detdir1 += '+'
+ else:
+ if sign2 > 0:
+ detdir1 += '+'
+ else:
+ detdir1 += '-'
+
+ if numpy.sign(s2) > 0:
+ if sign1 > 0:
+ detdir2 += '-'
+ else:
+ detdir2 += '+'
+ else:
+ if sign1 > 0:
+ detdir2 += '+'
+ else:
+ 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.):
+ """
+ INTERNAL FUNCTION
+ function to calibrate the detector parameters of an area detector
+ it determines the detector tilt possible rotations and offsets in the
+ detector arm angles
+
+ parameters
+ ----------
+ angle1 ..... outer detector arm angle
+ angle2 ..... inner detector arm angle
+ 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+'
+
+ keyword_arguments:
+ 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)
+ 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
+ wl ...... wavelength of the experiment in Angstrom (default: 1)
+ value does not matter here and does only affect the scaling of the error
+
+ returns
+ -------
+ eps final epsilon of the fit
+
+ if full_output:
+ eps,param,fit
+ """
+
+ debug=False
+
+ 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
+
+ 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
+
+ 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+'
+
+ 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
+
+ **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)
+
+ Returns
+ -------
+ 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):
+ 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 circleSyntax.search(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")
+ # add detector rotation around primary beam
+ dAxis += [r_i]
+ _detectorAxis_str = ''
+ for circ in dAxis:
+ _detectorAxis_str += circ
+
+ Nd = len(dAxis)
+ 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 circleSyntax.search(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 circleSyntax.search(detectorDir2):
+ raise InputError("QConversionPixel: incorrect detector direction2 syntax (%s)" %detectorDir2)
+ _area_detdir2 = detectorDir2
+
+ # parse parameter arguments
+ _area_cch1 = float(params[0])
+ _area_cch2 = float(params[1])
+ _area_pwidth1 = float(params[2])
+ _area_pwidth2 = float(params[3])
+ _area_tiltazimuth = numpy.radians(params[4])
+ _area_tilt = numpy.radians(params[5])
+ _area_rot = float(params[6])
+ _area_ri = math.getVector(r_i)
+
+ # kwargs
+ if "distance" in kwargs:
+ _area_distance = float(kwargs["distance"])
+ else:
+ _area_distance = 1.
+
+ if 'wl' in kwargs:
+ wl = utilities.wavelength(kwargs['wl'])
+ else:
+ wl = 1.
+
+ 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:
+ 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))
+
+ try: Npoints = len(args[0])
+ except (TypeError,IndexError): Npoints = 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)
+ arg = arg - delta[i]
+ dAngles = numpy.concatenate((dAngles,arg))
+ # add detector rotation around primary beam
+ 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 = 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)
+ n2 = arg
+
+ 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)
+
+ return qpos[:,0],qpos[:,1],qpos[:,2]
+
+ 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
+
+ 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+'
+
+ 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
+ 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] )
+ """
+
+ 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
+
+ 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)
+
+ 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))
+ 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))
+
+ 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)
+ 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)
+
+
+ # 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)
+ # define model for fitting
+ 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)
+ 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
+ # fix things in parameters
+ 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_error = numpy.mean(final_q)
+
+ if False: # inactive code path
+ if fig:
+ plt.figure(fig.number)
+ else:
+ plt.figure("CCD Calib fit")
+ 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))
+
+ 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))
+
+ if full_output:
+ 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):
+ """
+ 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.
+
+ 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
+ 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
+ material ... material used as reference crystal
+ detaxis .... detector arm rotation axis
+ default: ['z+','y-']
+ r_i ........ primary beam direction [xyz][+-]
+ 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, 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
+ default: None (creates own figure)
+ """
+
+ debug=False
+ plotlog=False
+ if plot:
+ try: plt.__name__
+ except NameError:
+ print("XU.analyis.area_detector_calib: Warning: plot functionality not available")
+ plot = False
+
+ if start[-1]=='config':
+ start[-1] = config.WAVELENGTH
+ 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)
+
+ # 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)
+ n2 = n1
+ ang1 = n1
+ ang2 = n1
+ sang = n1
+ usedhkls = []
+
+ avg = 0
+ for i in range(Npoints):
+ avg += numpy.sum(ccdimages[i])
+ avg /= float(Npoints)
+ (N1,N2) = ccdimages[0].shape
+
+ if debug:
+ 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 True:
+# 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("_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])
+ usedhkls.append(hkls[i])
+ #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))
+
+ # guess initial parameters
+ 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])
+
+ detdir1,detdir2 = _determine_detdir(ang10-start[3],ang20,n10,n20,detaxis,r_i)
+
+ epslist = []
+ paramlist = []
+ epsmin = 1.
+ fitmin = None
+
+ print("tiltaz tilt detrot offset sampletilt+azimuth wavelength: error (relative) (fittime)")
+ print("------------------------------------------------------------")
+ #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):
+ 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)
+ epslist.append(eps)
+ paramlist.append(param)
+ if epslist[-1]<epsmin:
+ epsmin = epslist[-1]
+ parammin = param
+ fitmin = fit
+ detrot = param[6]
+ if debug:
+ print("single fit")
+ print(param)
+
+ Ntiltaz = 1 if fix[0] else 5
+ 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
+
+ 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):
+ 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)
+ 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)))
+
+ 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("************************\n")
+
+ (cch1,cch2,pwidth1,pwidth2,tiltazimuth,tilt,detrot,outerangle_offset,stilt,stazimuth,wavelength) = parammin
+
+ if plot:
+ if fig:
+ plt.figure(fig.number)
+ else:
+ 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)')
+ 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))
+ for p in range(11):
+ plt.subplot(3,4,p+1)
+ if plotlog:
+ 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.xlabel(labels[p])
+
+ for p in range(11):
+ 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')
+ 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.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))
+
+ 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):
+ """
+ INTERNAL FUNCTION
+ function to calibrate the detector parameters of an area detector
+ it determines the detector tilt possible rotations and offsets in the
+ detector arm angles
+
+ parameters
+ ----------
+ 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
+ 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+'
+ 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
+ these are:
+ tiltazimuth,tilt,detector_rotation,outerangle_offset,sampletilt,stazimuth,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
+
+ returns
+ -------
+ eps final epsilon of the fit
+
+ if full_output:
+ eps,param,fit
+ """
+
+ debug=False
+
+ 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
+
+ the detector geometry must be given to the routine
+
+ Parameters
+ ----------
+ *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
+
+ 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+'
+
+ 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
+
+ **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
+ 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)
+
+ Returns
+ -------
+ 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):
+ dAxis = list([detectorAxis])
+ else:
+ dAxis = list(detectorAxis)
+
+ _sampleAxis_str = dAxis[-1]
+ # add detector rotation around primary beam
+ dAxis += [r_i]
+ _detectorAxis_str = ''
+ for circ in dAxis:
+ _detectorAxis_str += circ
+
+ Nd = len(dAxis)
+ Nargs = Nd + 2 -1 +1
+
+ # check detectorDir
+ _area_detdir1 = detectorDir1
+ _area_detdir2 = detectorDir2
+
+ # parse parameter arguments
+ _area_cch1 = float(params[0])
+ _area_cch2 = float(params[1])
+ _area_pwidth1 = float(params[2])
+ _area_pwidth2 = float(params[3])
+ _area_tiltazimuth = numpy.radians(params[4])
+ _area_tilt = numpy.radians(params[5])
+ _area_rot = float(params[6])
+ _area_ri = math.getVector(r_i)
+
+ # kwargs
+ if "distance" in kwargs:
+ _area_distance = float(kwargs["distance"])
+ else:
+ _area_distance = 1.
+
+ if 'wl' in kwargs:
+ wl = utilities.wavelength(kwargs['wl'])
+ else:
+ raise ValueError("no wavelength given!")
+
+ if 'UB' in kwargs:
+ 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")
+ 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))
+
+ try: Npoints = len(args[0])
+ except (TypeError,IndexError): Npoints = 1
+
+ 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)
+ arg = arg - delta[i]
+ 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)
+ arg = arg - delta[i]
+ dAngles = numpy.concatenate((dAngles,arg))
+ # add detector rotation around primary beam
+ 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]
+ if isinstance(arg,numpy.ScalarType):
+ 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)
+ n2 = arg
+
+ sAngles.shape = (1,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"])
+ 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)
+
+ return qpos[:,0],qpos[:,1],qpos[:,2]
+
+ 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+'
+
+ 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
+
+ Returns
+ -------
+ 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,:]
+
+ # use only positive tilt and sample tilt
+ param[5] = numpy.abs(param[5])
+ param[8] = numpy.abs(param[8])
+ wl = param[10]
+ cp = numpy.cos(numpy.radians(param[9]))
+ sp = numpy.sin(numpy.radians(param[9]))
+ cc = numpy.cos(numpy.radians(param[8]))
+ 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)
+ U2 = experiment._transform.matrix
+ U = numpy.dot(U1,U2)
+ B = material.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)
+
+# f= plt.figure("afunc")
+# plt.ion()
+# f.clear()
+# 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)
+# plt.legend()
+# plt.draw()
+# plt.waitforbuttonpress()
+
+ return (qx-h)**2+(qy-k)**2+(qz-l)**2
+
+ Npoints = len(ang1)
+
+ # guess initial parameters
+ n10 = numpy.zeros(0,dtype=numpy.double)
+ n20 = n10
+ ang10 = n10
+ ang20 = n10
+ 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])
+ 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])
+
+ # 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)
+
+ 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))
+ 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))
+
+ tilt = numpy.abs(start[1])
+ tiltazimuth = start[0]
+ detrot = start[2]
+ outerangle_offset = start[3]
+ sampletilt = start[4]
+ stazimuth = start[5]
+ wavelength = start[6]
+ # parameters for the fitting
+ 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)
+
+ 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)
+
+
+ # 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)
+ # define model for fitting
+ 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.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
+ # fix things in parameters
+ 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_error = numpy.mean(final_q)
+
+ 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))
+ 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))
+
+ if full_output:
+ 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):
+ """
+ function which calculates the angle at which the sample
+ is parallel to the beam from various angles and detector channels
+ from the reflected beam. The function can be used during the half
+ beam alignment with a linear detector.
+
+ Parameters
+ ----------
+ primarybeam : primary beam channel number
+ angles : list or numpy.array with angles
+ channels : list or numpy.array with corresponding detector channels
+ plot: flag to specify if a visualization of the fit is wanted
+ default: True
+
+ Returns
+ -------
+ omega : angle at which the sample is parallel to the beam
+
+ Example
+ -------
+ >>> 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)
+
+ zeropos = scipy.polyval(numpy.array([a_s,b_s]),primarybeam)
+
+ try: plt.__name__
+ except NameError:
+ print("XU.analyis.psd_chdeg: 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)
+ # 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)
+ 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)
+ 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))
+ return zeropos
+
+#################################################
+# miscut calculation from alignment in 2 and
+# more azimuths
+#################################################
+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
+ omega values of more than two reflections.
+ The function can also be used to fit reflectivity alignment values
+ in various azimuths.
+
+ Parameters
+ ----------
+ phi: azimuths in which the reflection was aligned (deg)
+ aomega: aligned omega values (deg)
+ zeros: (optional) angles at which surface is parallel to
+ the beam (deg). For the analysis the angles
+ (aomega-zeros) are used.
+ omega0: if specified the nominal value of the reflection is not
+ included as fit parameter, but is fixed to the specified
+ value. This value is MANDATORY if ONLY TWO AZIMUTHs are
+ given.
+ plot: flag to specify if a visualization of the fit is wanted.
+ default: True
+
+ Returns
+ -------
+ [omega0,phi0,miscut]
+
+ list with fitted values for
+ omega0: the omega value of the reflection should be close to
+ the nominal one
+ phi0: the azimuth in which the primary beam looks upstairs
+ miscut: amplitude of the sinusoidal variation == miscut angle
+ """
+
+ if zeros != None:
+ om = (numpy.array(aomega)-numpy.array(zeros))
+ else:
+ om = numpy.array(aomega)
+
+ a = numpy.array(phi)
+
+ if omega0==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]
+ 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
+
+ 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)
+
+ if plot:
+ try: plt.__name__
+ except NameError:
+ print("XU.analyis.psd_chdeg: 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.grid()
+ plt.xlabel("azimuth")
+ plt.ylabel("aligned sample angle")
+
+ if omega0==None:
+ ret = [p1[0],p1[1]%360.,numpy.abs(p1[2])]
+ else:
+ 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]))
+
+ return ret
+
+#################################################
+# correct substrate Bragg peak position in
+# reciprocal space maps
+#################################################
+def fit_bragg_peak(om,tt,psd,omalign,ttalign,exphxrd,frange=(0.03,0.03),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)
+
+ PLEASE ALWAYS CHECK THE RESULT CAREFULLY!
+
+ Parameter
+ ---------
+ om,tt: angular coordinates of the measurement (numpy.ndarray)
+ either with size of psd or of psd.shape[0]
+ psd: intensity values needed for fitting
+ omalign: aligned omega value, used as first guess in the fit
+ ttalign: aligned two theta values used as first guess in the fit
+ these values are also used to set the range for the fit:
+ the peak should be within +/-frange\AA^{-1} of those values
+ exphxrd: experiment class used for the conversion between angular and
+ reciprocal space.
+ frange: data range used for the fit in both directions
+ (see above for details default:(0.03,0.03) unit: \AA^{-1})
+ plot: if True (default) function will plot the result of the fit in comparison
+ with the measurement.
+
+ Returns
+ -------
+ omfit,ttfit,params,covariance: fitted angular values, and the fit
+ parameters (of the Gaussian) as well as their errors
+ """
+ if om.size != psd.size:
+ [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[0],qzsub[0],0.001,0.001,psd.max(),0,0.]
+ params,covariance = math.fit_peak2d(qy.flatten(),qz.flatten(),psd.flatten(),params,[qysub[0]-frange[0],qysub[0]+frange[0],qzsub[0]-frange[1],qzsub[0]+frange[1]],math.Gauss2d,maxfev=10000)
+ # correct params
+ 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")
+ 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))
+
+ if plot:
+ plt.figure(); plt.clf()
+ from .. import gridder
+ from .. import utilities
+ gridder = gridder.Gridder2D(400,400)
+ gridder(qy,qz,psd)
+ # calculate intensity which should be plotted
+ INT = utilities.maplog(gridder.gdata.transpose(),4,0)
+ QXm = gridder.xmatrix
+ QZm = gridder.ymatrix
+ cl = plt.contour(gridder.xaxis,gridder.yaxis,utilities.maplog(math.Gauss2d(QXm,QZm,*params),4,0).transpose(),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.colorbar(extend='min')
+ plt.title("plot shows only coarse data! fit used raw data!")
+
+ return omfit,ttfit,params,covariance
+
diff --git a/xrayutilities/config.py b/xrayutilities/config.py
new file mode 100644
index 0000000..1e451d2
--- /dev/null
+++ b/xrayutilities/config.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) 2010,2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+module to parse xrayutilities user-specific config file
+the parsed values are provide as global constants for the use
+in other parts of xrayutilities. The config file with the default constants
+is found in the python installation path of xrayutilities. It is however not
+recommended to change things there, instead the user-specific config file
+~/.xrayutilities.conf or the local xrayutilities.conf file should be used.
+"""
+
+import os.path
+import numpy
+try:
+ import configparser
+except ImportError:
+ import ConfigParser as configparser
+
+from . import __path__
+from . import utilities_noconf
+
+# so far parsed config variables are
+#
+# wavelength
+# energy
+# verbosity
+# nthreads
+# dynlow
+# dynhigh
+# epsilon
+# database filename for atomic structure factors
+# kappa_plane and kappa_angle
+
+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 user configuration and local configuration if available
+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")
+
+VERBOSITY = xuParser.getint("xrayutilities","verbosity")
+try: WAVELENGTH = xuParser.getfloat("xrayutilities","wavelength")
+except: WAVELENGTH = numpy.nan
+if numpy.isnan(WAVELENGTH):
+ WAVELENGTH = xuParser.get("xrayutilities","wavelength")
+
+try: ENERGY = xuParser.getfloat("xrayutilities","energy")
+except: ENERGY=numpy.nan
+if numpy.isnan(ENERGY):
+ 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))
+
+# 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")
+
+# small number needed for error checks
+EPSILON = xuParser.getfloat("xrayutilities","epsilon")
+
+# name of the database with atomic scattering factors
+DBNAME = xuParser.get("xrayutilities","dbname")
+
+# kappa goniometer specific config parameters
+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("xrayutilities configuration:")
+ for (name, value) in xuParser.items("xrayutilities"):
+ print("%s: %s" %(name,value))
+ print ("---")
diff --git a/xrayutilities/exception.py b/xrayutilities/exception.py
new file mode 100644
index 0000000..bc1c5a3
--- /dev/null
+++ b/xrayutilities/exception.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) 2010 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+xrayutilities derives its own exceptions which are raised
+upon wrong input when calling one of xrayutilities functions.
+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
+#
+# * ValueError
+# 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
+ keyword argument (Note that the obligation to give keyword arguments
+ might depend on the value of the arguments itself)
+
+ Attibutes
+ expr -- input expression in which the error occurred
+ msg -- explanation of the error
+ """
+
+ def __init__(self, msg):
+ self.msg = msg
+
+ def __str__(self):
+ return self.msg
+
diff --git a/xrayutilities/experiment.py b/xrayutilities/experiment.py
new file mode 100644
index 0000000..454977c
--- /dev/null
+++ b/xrayutilities/experiment.py
@@ -0,0 +1,2125 @@
+# 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) 2009-2010 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2012 Tanja Etzelstorfer <tanja.etzelstorfer at jku.at>
+
+"""
+module helping with planning and analyzing experiments
+
+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
+"""
+
+import numpy
+from numpy.linalg import norm
+import warnings
+import re
+
+# package internal imports
+from . import math
+from . import materials
+from . import utilities
+from . import cxrayutilities
+from . import config
+from .exception import InputError
+
+# 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
+
+ the class is configured with the initialization and does provide three
+ distinct routines for conversion to momentum space for
+
+ * point detector: point(...) or __call__()
+ * linear detector: linear(...)
+ * area detector: area(...)
+
+ 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):
+ """
+ initialize Qconversion object.
+ This means the rotation axis of the sample and detector circles
+ need to be given: starting with the outer most circle.
+
+ Parameters
+ ----------
+ 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.
+
+ 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.
+
+ r_i: vector giving the direction of the primary beam
+ (length is irrelevant)
+
+ **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)
+ """
+
+ 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))
+
+ # 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 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"])
+ else:
+ raise TypeError("QConversion: invalid type of primary beam direction r_i, must be tuple, list or numpy.ndarray")
+
+ # kwargs
+ if "wl" in kwargs:
+ self._set_wavelength(kwargs["wl"])
+ else:
+ self._set_wavelength(config.WAVELENGTH)
+
+ if "en" in kwargs:
+ self._set_energy(kwargs["en"])
+
+ if 'UB' in kwargs:
+ self._set_UB(kwargs['UB'])
+ else:
+ self._set_UB(numpy.identity(3))
+
+ self._linear_init = False
+ self._area_init = False
+ self._area_detrotaxis_set = False
+
+
+ def _set_energy(self,energy):
+ self._en = utilities.energy(energy)
+ self._wl = utilities.lam2en(self._en)
+
+ def _set_wavelength(self,wl):
+ self._wl = utilities.wavelength(wl)
+ self._en = utilities.lam2en(self._wl)
+
+ def _get_energy(self):
+ return self._en
+
+ def _get_wavelength(self):
+ return self._wl
+
+ def _set_sampleAxis(self,sampleAxis):
+ """
+ property handler for _sampleAxis
+ checks if a syntactically correct list of sample circles is given
+
+ Parameter
+ ---------
+ sampleAxis: list or tuple of sample circles, e.g. ['x+','z+']
+ """
+
+ 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 circleSyntaxSample.search(circ):
+ 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))
+ # turn reference direction
+ 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)
+ else:
+ raise TypeError("Qconverision init: invalid kappa_plane in config!")
+ elif config.KAPPA_PLANE[0] == 'y':
+ 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)
+ elif config.KAPPA_PLANE[1] == 'x':
+ self._kappa_dir = math.ZRotation(-config.KAPPA_ANGLE)(self._kappa_dir)
+ else:
+ raise TypeError("Qconverision init: invalid kappa_plane in config!")
+ elif config.KAPPA_PLANE[0] == 'z':
+ 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)
+ elif config.KAPPA_PLANE[1] == 'y':
+ self._kappa_dir = math.XRotation(-config.KAPPA_ANGLE)(self._kappa_dir)
+ else:
+ raise TypeError("Qconverision init: invalid kappa_plane in config!")
+ else:
+ raise TypeError("Qconverision init: invalid kappa_plane in config!")
+
+ # rotation sense
+ 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))
+
+ else:
+ 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:
+ self._sampleAxis_str += circ
+
+ def _get_sampleAxis(self):
+ """
+ property handler for _sampleAxis
+
+ Returns
+ -------
+ list of sample axis following the syntax /[xyzk][+-]/
+ """
+ return self._sampleAxis
+
+ def _set_detectorAxis(self,detectorAxis,detrot=False):
+ """
+ property handler for _detectorAxis_
+ checks if a syntactically correct list of detector circles is given
+
+ 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)
+ """
+ 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 circleSyntax.search(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")
+ self._detectorAxis = dAxis
+ self._detectorAxis_str = ''
+ for circ in self._detectorAxis:
+ self._detectorAxis_str += circ
+ if detrot:
+ self._area_detrotaxis_set = True
+ else:
+ self._area_init = False
+
+ def _get_detectorAxis(self):
+ """
+ property handler for _detectorAxis
+
+ Returns
+ -------
+ list of detector axis following the syntax /[xyz][+-]/
+ """
+ return self._detectorAxis
+
+ def _get_UB(self):
+ return 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"])
+ else:
+ raise InputError("QConversion: incorrect shape of UB matrix (shape: %s)" %str(tmp.shape))
+
+
+ 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 += '---------------------------\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])
+
+ 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)
+ 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)
+
+ return pstr
+
+ def __call__(self,*args,**kwargs):
+ """
+ wrapper function for point(...)
+ """
+ return self.point(*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
+
+ 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)
+
+ **kwargs: optional 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)
+ wl: x-ray wavelength in angstroem (default: self._wl)
+ deg: flag to tell if angles are passed as degree
+ (default: True)
+
+ Returns
+ -------
+ reciprocal space positions as numpy.ndarray with shape ( * , 3 )
+ where * corresponds to the number of points given in the input
+ """
+
+ 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")
+
+ Ns = len(self.sampleAxis)
+ Nd = len(self.detectorAxis)
+ if self._area_detrotaxis_set:
+ Nd-=1 # do not consider detector rotation for point detector
+ Ncirc = Ns + Nd
+
+ # kwargs
+ if 'wl' in kwargs:
+ wl = utilities.wavelength(kwargs['wl'])
+ else:
+ wl = self._wl
+
+ 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 != Ncirc:
+ raise InputError("QConversion: keyword argument delta does not have an appropriate shape")
+ else:
+ delta = numpy.zeros(Ncirc)
+
+ if 'UB' in kwargs:
+ UB = numpy.array(kwargs['UB'])
+ else:
+ UB = self.UB
+ UB = numpy.require(UB,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+
+ # 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))
+
+ try: Npoints = len(args[0])
+ except (TypeError,IndexError): Npoints = 1
+
+ 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))
+
+ 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
+
+ if self._area_detrotaxis_set:
+ dAxis=self._detectorAxis_str[:-2] # do not consider detector rotation for point detector
+ else:
+ 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)))
+
+ qpos = cxrayutilities.ang2q_conversion(sAngles, dAngles, self.r_i,sAxis, dAxis, self._kappa_dir,
+ UB, wl, config.NTHREADS)
+
+ return qpos[:,0],qpos[:,1],qpos[:,2]
+
+ 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
+ channels per degree must be given.
+
+ 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
+ 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
+
+ !! 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]
+ """
+
+ 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")
+
+ # 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)
+ 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:
+ self._linear_distance = 1.0
+ self._linear_pixwidth = float(pixelwidth)/float(distance)
+ elif chpdeg!=None:
+ self._linear_distance = 1.0
+ 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")
+
+
+ # kwargs
+ if 'roi' in kwargs:
+ self._linear_roi = kwargs['roi']
+ else:
+ self._linear_roi = [0,self._linear_Nch]
+ if 'Nav' in kwargs:
+ self._linear_nav = kwargs['Nav']
+ else:
+ self._linear_nav = 1
+
+ self._linear_init = True
+
+ 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
+
+ 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)
+
+ **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)
+ wl: x-ray wavelength in angstroem (default: self._wl)
+ deg: flag to tell if angles are passed as degree (default: True)
+
+ Returns
+ -------
+ 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(...)")
+
+ 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")
+
+ Ns = len(self.sampleAxis)
+ Nd = len(self.detectorAxis)
+ Ncirc = Ns + Nd
+
+ # kwargs
+ if 'wl' in kwargs:
+ wl = utilities.wavelength(kwargs['wl'])
+ else:
+ wl = self._wl
+
+ if 'deg' in kwargs:
+ deg = kwargs['deg']
+ else:
+ deg = True
+
+ if 'Nav' in kwargs:
+ nav = kwargs['Nav']
+ else:
+ nav = self._linear_nav
+
+ if 'roi' in kwargs:
+ oroi = kwargs['roi']
+ else:
+ oroi = self._linear_roi
+
+ if 'delta' in kwargs:
+ delta = numpy.array(kwargs['delta'],dtype=numpy.double)
+ if delta.size != Ncirc:
+ raise InputError("QConversion: keyword argument delta does not have an appropriate shape")
+ else:
+ delta = numpy.zeros(Ncirc)
+
+ if 'UB' in kwargs:
+ UB = numpy.array(kwargs['UB'])
+ else:
+ UB = self.UB
+ UB = numpy.require(UB,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+
+ # 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))
+
+ try: Npoints = len(args[0])
+ except (TypeError,IndexError): Npoints = 1
+
+ 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))
+
+ 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)
+ 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 = roi.astype(numpy.int32)
+
+ 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)
+
+ #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]
+
+ 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
+ channels per degree must be given. Two separate pixel sizes and
+ channels per degree for the two orthogonal directions can be given
+
+ 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
+ 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
+
+ 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]
+ """
+
+ 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")
+
+ # detectorDir
+ 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)
+ 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 circleSyntax.search(detectorDir2):
+ raise InputError("QConversion: incorrect detector direction2 syntax (%s)" %detectorDir2)
+ self._area_detdir2 = detectorDir2
+
+ # other none keyword arguments
+ self._area_Nch1 = int(Nch1)
+ self._area_Nch2 = int(Nch2)
+ self._area_cch1 = int(cch1)
+ self._area_cch2 = int(cch2)
+
+ # 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_detrotaxis_set:
+ 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._area_tiltazimuth = numpy.radians(tiltazimuth)
+ self._area_tilt = numpy.radians(tilt)
+
+ # mandatory keyword arguments
+ if distance!=None and pwidth1!=None and pwidth2!=None:
+ self._area_distance = float(distance)
+ self._area_pwidth1 = float(pwidth1)
+ self._area_pwidth2 = float(pwidth2)
+ elif chpdeg1!=None and chpdeg2!=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))
+ else:
+ # not all needed values were given
+ 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]
+ if 'Nav' in kwargs:
+ self._area_nav = kwargs['Nav']
+ else:
+ self._area_nav = [1,1]
+
+ self._area_init = True
+
+ 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
+ in direction of self.r_i when detector angles are zero
+
+ the detector geometry must be initialized by the init_area(...) 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)
+
+ **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)
+ wl: x-ray wavelength in angstroem (default: self._wl)
+ deg: flag to tell if angles are passed as degree (default: True)
+
+ 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
+ """
+
+ if not self._area_init:
+ 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")
+
+ Ns = len(self.sampleAxis)
+ Nd = len(self.detectorAxis)
+ if self._area_detrotaxis_set:
+ Nd = Nd-1
+ Ncirc = Ns + Nd
+
+ # kwargs
+ if 'wl' in kwargs:
+ wl = utilities.wavelength(kwargs['wl'])
+ else:
+ wl = self._wl
+
+ if 'deg' in kwargs:
+ deg = kwargs['deg']
+ else:
+ deg = True
+
+ if 'roi' in kwargs:
+ oroi = kwargs['roi']
+ else:
+ oroi = self._area_roi
+
+ if 'Nav' in kwargs:
+ nav = kwargs['Nav']
+ else:
+ nav = self._area_nav
+
+ if 'delta' in kwargs:
+ delta = numpy.array(kwargs['delta'],dtype=numpy.double)
+ if delta.size != Ncirc:
+ raise InputError("QConversion: keyword argument delta does not have an appropriate shape")
+ else:
+ delta = numpy.zeros(Ncirc)
+
+ if 'UB' in kwargs:
+ UB = numpy.array(kwargs['UB'])
+ else:
+ UB = self.UB
+ UB = numpy.require(UB,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+
+ # 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))
+
+ try: Npoints = len(args[0])
+ except (TypeError,IndexError): Npoints = 1
+
+ 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))
+ if self._area_detrotaxis_set:
+ Nd = Nd + 1
+ if deg:
+ dAngles = numpy.concatenate((dAngles,numpy.ones(Npoints)*numpy.degrees(self._area_detrot)))
+ else:
+ dAngles = numpy.concatenate((dAngles,numpy.ones(Npoints)*self._area_detrot))
+
+ 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
+ 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 = 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))
+
+ 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)
+
+ #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]
+
+
+class Experiment(object):
+ """
+ base class for describing experiments
+ users should use the derived classes: HXRD, GID, Powder
+ """
+ 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.
+
+ 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)
+
+ keyargs: optional keyword arguments
+ qconv: QConversion object to use for the Ang2Q conversion
+ 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
+ """
+
+ 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):
+ 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):
+ 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)))))
+
+ # initialize Ang2Q conversion
+ if "qconv" in keyargs:
+ self._A2QConversion = keyargs["qconv"]
+ else:
+ self._A2QConversion = QConversion('x+','x+',[0,1,0]) # 1S+1D goniometer
+ 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)
+
+ #calculate the energy from the wavelength
+ if "wl" in keyargs:
+ self._set_wavelength(keyargs["wl"])
+ else:
+ self._set_wavelength(config.WAVELENGTH)
+
+ if "en" in keyargs:
+ self._set_energy(keyargs["en"])
+
+ 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 += 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]
+ xi = math.getVector(idc)
+ zi = math.VecUnit(numpy.cross(xi,yi))
+ # turn r_i to Y and Z defined by detector rotation plane
+ self._t2 = math.CoordinateTransform(xi,yi,zi)
+
+ self._transform = math.Transform(numpy.dot(self._t2.imatrix,self._t1.matrix))
+
+ def _set_energy(self,energy):
+ self._en = utilities.energy(energy)
+ self._wl = utilities.lam2en(self._en)
+ self.k0 = numpy.pi*2./self._wl
+ self._A2QConversion.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._A2QConversion.wavelength = self._wl
+
+ def _get_energy(self):
+ return self._en
+
+ def _get_wavelength(self):
+ return self._wl
+
+ 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):
+ 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)
+
+ 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):
+ 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)
+
+ def _get_normal_direction(self):
+ return self.ndir
+
+ def Q2Ang(self,qvec):
+ pass
+
+ 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.
+
+ Parameters
+ ----------
+
+ **kwargs: optional keyword arguments
+ B: reciprocal space conversion matrix of a Material.
+ you can specify the matrix B (default identiy matrix)
+ shape needs to be (3,3)
+ mat: Material object to use to obtain a B matrix
+ (e.g. xu.materials.Si)
+ 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.
+ dettype:detector type: one of ('point', 'linear', 'area')
+ decides which routine of Ang2Q to call
+ default 'point'
+
+ Returns
+ -------
+ H K L coordinates as numpy.ndarray with shape ( * , 3 )
+ where * corresponds to the number of points given in the input (*args)
+
+ """
+
+ 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 "B" in kwargs:
+ B = numpy.array(B)
+ kwargs.pop("B")
+ elif "mat" in kwargs:
+ mat = kwargs['mat']
+ B = mat.B
+ kwargs.pop("mat")
+ else:
+ B = numpy.identity(3)
+
+ if "U" in kwargs:
+ U = numpy.array(U)
+ kwargs.pop("U")
+ else:
+ U = self._transform.matrix
+
+ 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'")
+ kwargs.pop("dettype")
+ else:
+ typ = 'point'
+
+ if typ=='linear':
+ return self.Ang2Q.linear(*args,**kwargs)
+ elif typ=='area':
+ return self.Ang2Q.area(*args,**kwargs)
+ else:
+ return self.Ang2Q(*args,**kwargs)
+
+ 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.
+
+ Parameters
+ ----------
+ v: object to transform, list or numpy array of shape
+ (n,) (n,n), (n,n,n,n) where n is the rank of the
+ transformation matrix
+
+ Returns
+ -------
+ transformed object of the same shape as v
+ """
+ return self._transform(v)
+
+ def TiltAngle(self,q,deg=True):
+ """
+ TiltAngle(q,deg=True):
+ Return the angle between a q-space position and the surface normal.
+
+ Parameters
+ ----------
+ 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)
+ """
+
+ 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)
+
+class HXRD(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
+
+ the class describes a two circle (omega,twotheta) goniometer to
+ help with coplanar x-ray diffraction experiments. Nevertheless 3D data
+ can be treated with the use of linear and area detectors.
+ see help self.Ang2Q
+ """
+ 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
+ +
+ keyargs additional optional keyword argument
+ geometry: determines the scattering geometry:
+ "hi_lo" (default) high incidence-low exit
+ "lo_hi" low incidence - high exit
+ "real" general geometry - q-coordinates determine
+ high or low incidence
+ """
+ Experiment.__init__(self,idir,ndir,**keyargs)
+
+ if geometry in ["hi_lo","lo_hi","real"]:
+ self.geometry = geometry
+ else:
+ 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
+
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.HXRD.__init__: \nEnergy: %s \nGeometry: %s \n%s---" %(self._en,self.geometry,str(self.Ang2Q)))
+
+ 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
+
+ **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)
+ (default: identity matrix)
+ wl: x-ray wavelength in angstroem (default: self._wl)
+ deg: flag to tell if angles are passed as degree (default: True)
+
+ Returns
+ -------
+ reciprocal space positions as numpy.ndarray with shape ( * , 3 )
+ where * corresponds to the number of points given in the input
+
+ """
+ # dummy function to have some documentation string available
+ # the real function is generated dynamically in the __init__ routine
+ pass
+
+ 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.
+
+ Parameters
+ ----------
+ Q: a list, tuple or numpy array of shape (3) with
+ q-space vector components
+ or 3 separate lists with qx,qy,qz
+
+ optional keyword arguments:
+ 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]
+
+ 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.
+
+ Returns
+ -------
+ a numpy array of shape (4) with four scattering angles which are
+ [omega,chi,phi,twotheta]
+
+ omega: incidence angle with respect to surface
+ chi: sample tilt for the case of non-coplanar geometry
+ phi: sample azimuth with respect to inplane reference direction
+ twotheta: scattering angle/detector angle
+
+ if full_output:
+ 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
+ """
+
+ 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")
+
+ # collect the q-space input
+ if len(Q)<3:
+ Q = Q[0]
+ 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):
+ q = Q
+ else:
+ raise TypeError("Q vector must be a list, tuple or numpy array")
+
+ # 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)
+
+ # parse keyword arguments
+ if 'geometry' in keyargs:
+ 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")
+ else:
+ geom = self.geometry
+
+ if 'trans' in keyargs:
+ trans = keyargs['trans']
+ else:
+ trans = True
+
+ if 'deg' in keyargs:
+ deg = keyargs['deg']
+ else:
+ deg = True
+
+ 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!")
+ else:
+ refrac = False
+
+ if 'full_output' in keyargs:
+ foutp = keyargs['full_output']
+ else:
+ foutp = False
+
+ 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
+ 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
+ if refrac:
+ 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]))
+ else:
+ angle= numpy.zeros((4,q.shape[1]))
+ for i in range(q.shape[1]):
+ qvec = q[:,i]
+
+ if trans:
+ qvec = self.Transform(qvec)
+
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.HXRD.Q2Ang: qvec= %s" %repr(qvec))
+
+ qa = math.VecNorm(qvec)
+ tth = 2.*numpy.arcsin(qa/2./k)
+
+ #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:
+ if config.VERBOSITY >= config.INFO_LOW:
+ print("XU.HXRD: Given peak is perpendicular to ndir-reference direction (might be inplane/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))
+ 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))
+ elif geom == 'real':
+ 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))
+ else:
+ sign = -1.
+ 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))
+
+ # refraction correction at incidence and exit facet
+ psi_i = 0.
+ psi_d = 0. # needed if refrac is false and full_output is True
+ if refrac:
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.HXRD.Q2Ang: considering refraction correction")
+
+ beta = tth - om
+
+ 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)
+
+ # 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 )
+
+ # 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 geom == 'realTilt':
+ 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
+ if foutp:
+ angle[4,i] = psi_i
+ angle[5,i] = psi_d
+
+ 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))
+
+ 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
+ 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
+ described in "help self.Ang2Q"
+ """
+ def __init__(self,idir,ndir,**keyargs):
+ """
+ initialization routine for the NonCOP Experiment class
+
+ Parameters
+ ----------
+ same as for the Experiment base class
+
+ """
+ Experiment.__init__(self,idir,ndir,**keyargs)
+
+ # initialize Ang2Q conversion
+ self._A2QConversion = QConversion(['x+','y+','z-'],'x+',[0,1,0],wl=self._wl) # 3S+1D goniometer (as in the MRD, omega,chi,phi,theta)
+ self.Ang2Q = self._A2QConversion
+
+ 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
+
+ **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
+ 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)
+
+ Returns
+ -------
+ reciprocal space positions as numpy.ndarray with shape ( * , 3 )
+ where * corresponds to the number of points given in the input
+
+ """
+ # dummy function to have some documentation string available
+ # the real function is generated dynamically in the __init__ routine
+ pass
+
+ 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
+ to the experimental coordinate frame or not.
+
+ Parameters
+ ----------
+ Q: a list, tuple or numpy array of shape (3) with
+ q-space vector components
+ or 3 separate lists with qx,qy,qz
+
+ optional keyword arguments:
+ 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: sample rocking angle
+ chi: sample tilt
+ phi: sample azimuth
+ twotheta: scattering angle (detector)
+ """
+
+ 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")
+
+ # collect the q-space input
+ if len(Q)<3:
+ Q = Q[0]
+ 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):
+ q = Q
+ else:
+ raise TypeError("Q vector must be a list, tuple or numpy array")
+
+ # 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)
+
+ if 'trans' in keyargs:
+ trans = keyargs['trans']
+ else:
+ trans = True
+
+ if 'deg' in keyargs:
+ deg = keyargs['deg']
+ else:
+ deg = True
+
+ 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
+
+ for i in range(q.shape[1]):
+ qvec = q[:,i]
+
+ if trans:
+ qvec = self.Transform(qvec)
+
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.HXRD.Q2Ang: qvec= %s" %repr(qvec))
+
+ qa = math.VecNorm(qvec)
+ 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
+
+ chi = math.VecAngle(z,qvec)
+
+ angle[0,i] = om
+ angle[1,i] = chi
+ angle[2,i] = phi
+ angle[3,i] = tth
+
+ 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))
+
+ 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
+ as well as it helps with analyzing measured data
+
+ the class describes a four circle (alpha_i,azimuth,twotheta,beta)
+ 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
+ """
+ def __init__(self,idir,ndir,**keyargs):
+ """
+ initialization routine for the GID Experiment class
+
+ idir defines the inplane reference direction (idir points into the PB
+ direction at zero angles)
+ ndir defines the surface normal of your sample (ndir points along the
+ innermost sample rotation axis)
+
+ Parameters
+ ----------
+ same as for the Experiment base class
+ """
+ Experiment.__init__(self,idir,ndir,**keyargs)
+
+ # initialize Ang2Q conversion
+ 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)
+
+ self._transform = math.Transform(numpy.dot(self._t2.imatrix,self._t1.matrix))
+
+ 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
+ the reference direction is parallel to the primary beam
+ (i.e. lattice planes perpendicular to the beam)
+
+ Parameters
+ ----------
+ Q: a list or numpy array of shape (3) with
+ q-space vector components
+
+ optional keyword arguments:
+ trans: True/False apply coordinate transformation on Q
+ deg: True/Flase (default True) determines if the
+ angles are returned in radians or degrees
+
+ Returns
+ -------
+ 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
+ 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):
+ q = Q
+ else:
+ raise TypeError("Q vector must be a list or numpy array")
+
+ if trans:
+ q = self.Transform(q)
+
+ if config.VERBOSITY >= config.INFO_ALL:
+ 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
+
+ # 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))
+
+ # calculate angle to inplane reference direction
+ 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.
+
+ if deg:
+ ang = [0,numpy.degrees(azimuth),numpy.degrees(tth),0]
+ else:
+ 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) )
+
+ return ang
+
+ 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
+
+ **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
+ 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)
+
+ Returns
+ -------
+ reciprocal space positions as numpy.ndarray with shape ( * , 3 )
+ where * corresponds to the number of points given in the input
+ """
+ # dummy function to have some documentation string available
+ # the real function is generated dynamically in the __init__ routine
+ pass
+
+class GID_ID10B(GID):
+ """
+ class describing grazing incidence x-ray diffraction experiments
+ the class helps with calculating the angles of Bragg reflections
+ as well as it helps with analyzing measured data
+
+ the class describes a four circle (theta,omega,delta,gamma)
+ goniometer to help with GID experiments at ID10B / ESRF.
+ 3D data can be treated with the use of linear and area detectors.
+ see help self.Ang2Q
+ """
+ def __init__(self,idir,ndir,**keyargs):
+ """
+ initialization routine for the GID Experiment class
+
+ idir defines the inplane reference direction (idir points into the PB
+ direction at zero angles)
+
+ Parameters
+ ----------
+ same as for the Experiment base class
+
+ """
+ Experiment.__init__(self,idir,ndir,**keyargs)
+
+ # initialize Ang2Q conversion
+ self._A2QConversion = QConversion(['x+','z-'],['x+','z-'],[0,1,0],wl=self._wl) # 2S+2D goniometer
+ self.Ang2Q = self._A2QConversion
+
+ def Ang2Q(self,th,om,delta,gamma,**kwargs):
+ """
+ angular to momentum space conversion for a point detector. Also see
+ help GID_ID10B.Ang2Q for procedures which treat line and area detectors
+
+ Parameters
+ ----------
+ th,om,delta,gamma: sample and detector angles as numpy array, lists or Scalars
+ must be given. all arguments must have the same shape or
+ length
+
+ **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 th,om,delta,gamma - 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)
+
+ Returns
+ -------
+ reciprocal space positions as numpy.ndarray with shape ( * , 3 )
+ where * corresponds to the number of points given in the input
+ """
+ # dummy function to have some documentation string available
+ # the real function is generated dynamically in the __init__ routine
+ pass
+
+ 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
+ the reference direction is parallel to the primary beam
+ (i.e. lattice planes perpendicular to the beam)
+
+ Parameters
+ ----------
+ Q: a list or numpy array of shape (3) with
+ q-space vector components
+
+ optional keyword arguments:
+ trans: True/False apply coordinate transformation on Q
+ deg: True/Flase (default True) determines if the
+ angles are returned in radians or degrees
+
+ Returns
+ -------
+ a numpy array of shape (4) with the four GID scattering angles which are
+ (theta,omega,delta,gamma)
+
+ theta: incidence angle to surface (at the moment always 0)
+ omega: sample rotation with respect to the inplane reference direction
+ delta: exit angle from surface (at the moment always 0)
+ gamma: scattering angle
+ """
+
+ 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")
+
+ [ai,azi,tt,beta] = GID.Q2Ang(self, Q, trans,deg, **kwargs)
+
+ return [0,azi,0,tt]
+
+
+class GISAXS(Experiment):
+ """
+ class describing grazing incidence x-ray diffraction experiments
+ the class helps with calculating the angles of Bragg reflections
+ as well as it helps with analyzing measured data
+
+ the class describes a three circle (alpha_i,twotheta,beta)
+ goniometer to help with GISAXS experiments at the ROTATING ANODE.
+ 3D data can be treated with the use of linear and area detectors.
+ see help self.Ang2Q
+ """
+ def __init__(self,idir,ndir,**keyargs):
+ """
+ initialization routine for the GISAXS Experiment class
+
+ idir defines the inplane reference direction (idir points into the PB
+ direction at zero angles)
+
+ Parameters
+ ----------
+ 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
+
+ def Q2Ang(self,Q,trans=True,deg=True,**kwargs):
+ pass
+
+ 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
+
+ **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
+ 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)
+
+ Returns
+ -------
+ reciprocal space positions as numpy.ndarray with shape ( * , 3 )
+ where * corresponds to the number of points given in the input
+ """
+ # dummy function to have some documentation string available
+ # 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):
+ """
+ the class is initialized with xrayutilities.materials.Material instance
+
+ Parameters
+ ----------
+ mat: xrayutilities.material.Material instance
+ giving the material for the experimental class
+ 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):
+ self.mat = mat
+ else:
+ raise TypeError("mat must be an instance of class xrayutilities.materials.Material")
+
+ self.digits = 5 # number of significant digits, needed to identify equal floats
+ self.qpos = None
+
+ 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:
+
+ data .... array with intensities
+ ang ..... angular position of intensities
+ qpos .... reciprocal space position of intensities
+ """
+
+ # calculate maximal Bragg indices
+ 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.))))
+ kmin = -kmax
+ 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))
+
+ qlist = []
+ qabslist = []
+ hkllist = []
+ 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:
+ qlist.append(q)
+ 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
+
+ _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
+ # sort the list and compress equal entries
+ _tmp_data.sort(order='q')
+
+ self.qpos = [0]
+ self.data = [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.:
+ 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.ang = self.Q2Ang(self.qpos)
+ 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)))
+ unitcellvol = self.mat.lattice.UnitCellVolume()
+ self.data = self.data * polarization_factor * lorentz_factor / unitcellvol**2
+
+ 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
+
+ theta ... array with angular positions
+ int ..... intensity at the positions ttheta
+ """
+
+ if not max: max= 2*self.k0
+
+ # convolute each peak with a gaussian and add them up
+ qcoord = numpy.arange(min,max,stepwidth)
+ theta = self.Q2Ang(qcoord)
+ 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)
+
+ return theta,intensity
+
+ def _Ang2Q(self,th,deg=True):
+ """
+ Converts theta angles to reciprocal space positions
+ returns the absolute value of momentum transfer
+ """
+ if deg:
+ lth = numpy.radians(th)
+ else:
+ lth = th
+
+ qpos = 2*self.k0*numpy.sin(lth)
+ return qpos
+
+ def Q2Ang(self,qpos,deg=True):
+ """
+ Converts reciprocal space values to theta angles
+ """
+ th = numpy.arcsin(qpos/(2*self.k0))
+
+ if deg:
+ th= numpy.degrees(th)
+
+ return th
+
+ def __str__(self):
+ """
+ Prints out available information about the material and reflections
+ """
+ ostr = "\nPowder diffraction object \n"
+ ostr += "-------------------------\n"
+ ostr += "Material: "+ self.mat.name + "\n"
+ ostr += "Lattice:\n" + self.mat.lattice.__str__()
+ if self.qpos != None:
+ max = self.data.max()
+ ostr += "\nReflections: \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.)
+
+ return ostr
+
diff --git a/xrayutilities/gridder.py b/xrayutilities/gridder.py
new file mode 100644
index 0000000..70ea52e
--- /dev/null
+++ b/xrayutilities/gridder.py
@@ -0,0 +1,171 @@
+# 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) 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>
+
+import numpy
+
+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):
+ """
+ Compute the stepsize along an axis of a grid.
+
+ Parameters
+ ----------
+ min_value ........... axis minimum value
+ max_value ........... axis maximum value
+ n ................... number of steps
+ """
+
+ return (max_value-min_value)/(n-1)
+
+def axis(min_value,max_value,n):
+ """
+ Compute the a grid axis.
+
+ Parameters
+ ----------
+ min_value ........... axis minimum value
+ max_value ........... axis maximum value
+ n ................... number of steps
+ """
+
+ d = delta(min_value,max_value,n)
+ a = min_value + d*numpy.arange(0,n)
+
+ return a
+
+def ones(*args):
+ """
+ Compute ones for matrix generation. The shape is determined by the number of
+ input arguments.
+ """
+ return numpy.ones(args,dtype=numpy.double)
+
+
+class Gridder(object):
+ 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
+ """
+
+ self.flags = 0
+ if config.VERBOSITY >= config.INFO_ALL:
+ self.flags = self.flags|16 # set verbosity flag
+
+ def Normalize(self,bool):
+ self.flags = self.flags^4
+
+ def KeepData(self,bool):
+ if not bool==True or bool==False:
+ raise TypeError("Keep Data flag must be a boolan value (True/False)!")
+
+ self.keep_data = bool
+
+
+class Gridder1D(Gridder):
+ def __init__(self,nx):
+ Gridder.__init__(self)
+
+ 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)
+
+ 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
+ """
+ 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()
+
+ xaxis = property(__get_xaxis)
+ data = property(__get_data)
+
+ def Clear(self):
+ self.gdata[...] = 0
+ self.gnorm[...] = 0
+
+ def __call__(self,*args):
+ """
+ Perform gridding on a set of data.
+
+ Parameters
+ ----------
+ x ............... numpy array of arbitrary shape with x positions
+ data ............ numpy array of arbitrary shape with data values
+ """
+
+ 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!")
+
+ # 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"])
+
+ dx = (self.xmax-self.xmin)/(self.nx) # no -1 here to be consistent with numpy.histogram
+
+ # 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()
+
+ # 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)
+
+ if self.flags != self.flags|4:
+ self.gdata[self.gnorm!=0] /= self.gnorm[self.gnorm!=0].astype(numpy.float)
+
+
+
+
diff --git a/xrayutilities/gridder2d.py b/xrayutilities/gridder2d.py
new file mode 100644
index 0000000..ac2d9fc
--- /dev/null
+++ b/xrayutilities/gridder2d.py
@@ -0,0 +1,134 @@
+# 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) 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>
+
+import numpy
+
+from . import cxrayutilities
+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):
+ Gridder.__init__(self)
+
+ self.xmin = 0
+ self.ymin = 0
+ self.xmax = 0
+ self.ymax = 0
+
+ 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.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)
+
+
+ def SetResolution(self,nx,ny):
+ """
+ Reset the resolution of the gridder. In this case the original data
+ stored in the object will be deleted.
+
+ Parameters
+ ----------
+ nx ............ number of points in x-direction
+ ny ............ number of points in y-direction
+ """
+ self.nx = nx
+ self.ny = ny
+
+ self._allocate_memory()
+
+ def __get_xaxis(self):
+ return axis(self.xmin,self.xmax,self.nx)
+
+ def __get_yaxis(self):
+ return axis(self.ymin,self.ymax,self.ny)
+
+ def __get_xmatrix(self):
+ 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()
+
+ yaxis = property(__get_yaxis)
+ xaxis = property(__get_xaxis)
+ xmatrix = property(__get_xmatrix)
+ ymatrix = property(__get_ymatrix)
+ data = property(__get_data)
+
+
+ def Clear(self):
+ self.gdata[...] = 0
+ self.gnorm[...] = 0
+
+
+ def __call__(self,*args):
+ """
+ Perform gridding on a set of data.
+
+ Parameters
+ ----------
+ x ............... numpy array of arbitrary shape with x positions
+ y ............... numpy array of arbitrary shape with y positions
+ data ............ numpy array of arbitrary shape with data values
+ """
+
+ x = args[0]
+ y = args[1]
+ data = args[2]
+ 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!")
+
+ # 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)
+
+ self.xmin = x.min()
+ self.xmax = x.max()
+ self.ymin = y.min()
+ self.ymax = y.max()
+
+ cxrayutilities.gridder2d(x,y,data,self.nx,self.ny,
+ self.xmin,self.xmax,
+ self.ymin,self.ymax,
+ self.gdata,self.gnorm,self.flags)
diff --git a/xrayutilities/gridder3d.py b/xrayutilities/gridder3d.py
new file mode 100644
index 0000000..58fde4e
--- /dev/null
+++ b/xrayutilities/gridder3d.py
@@ -0,0 +1,135 @@
+# 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) 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>
+
+import numpy
+
+from . import cxrayutilities
+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):
+ Gridder.__init__(self)
+
+ self.xmin = 0
+ self.xmax = 0
+ self.ymin = 0
+ self.ymax = 0
+ self.zmin = 0
+ self.zmax = 0
+
+ self.nx = nx
+ 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 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)
+
+ def SetResolution(self,nx,ny,nz):
+ self.nx = nx
+ self.ny = ny
+ self.nz = nz
+
+ self._allocate_memory()
+
+ def __get_xaxis(self):
+ return axis(self.xmin,self.xmax,self.nx)
+
+ def __get_yaxis(self):
+ return axis(self.ymin,self.ymax,self.ny)
+
+ def __get_zaxis(self):
+ 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]
+
+ def __get_ymatrix(self):
+ 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,:]
+
+ zaxis = property(__get_zaxis)
+ zmatrix = property(__get_zmatrix)
+ xaxis = property(__get_xaxis)
+ xmatrix = property(__get_xmatrix)
+ yaxis = property(__get_yaxis)
+ ymatrix = property(__get_ymatrix)
+
+
+ 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.
+
+ Parameters
+ ----------
+ x ............... numpy array of arbitrary shape with x positions
+ y ............... numpy array of arbitrary shape with y positions
+ z ............... numpy array fo arbitrary shape with z positions
+ data ............ numpy array of arbitrary shape with data values
+ """
+
+ 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)
+
+
diff --git a/xrayutilities/io/__init__.py b/xrayutilities/io/__init__.py
new file mode 100644
index 0000000..36f2cf2
--- /dev/null
+++ b/xrayutilities/io/__init__.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) 2009-2010 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+from .radicon import rad2hdf5
+from .radicon import hst2hdf5
+from .radicon import selecthst
+
+from .seifert import SeifertScan
+from .seifert import SeifertMultiScan
+from .seifert import getSeifert_map
+
+from .spectra import SPECTRAFile
+from .spectra import geth5_spectra_map
+
+from .imagereader import RoperCCD
+from .imagereader import PerkinElmer
+from .imagereader import ImageReader
+
+from .spec import SPECFile
+from .spec import SPECScan
+from .spec import geth5_scan
+# for backward compatibility import also as old name
+from .spec import geth5_scan as geth5_map
+
+from .edf import EDFFile
+
+from .spectra import Spectra
+
+from .panalytical_xml import XRDMLFile
+from .panalytical_xml import getxrdml_map
+
+# parser for the alignment log file of the rotating anode
+from .rotanode_alignment import RA_Alignment
diff --git a/xrayutilities/io/edf.py b/xrayutilities/io/edf.py
new file mode 100644
index 0000000..3e38a86
--- /dev/null
+++ b/xrayutilities/io/edf.py
@@ -0,0 +1,376 @@
+# 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) 2009-2010 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# 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
+
+import numpy
+import re
+import struct
+import tables
+import os
+import os.path
+import glob
+import gzip
+
+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_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
+
+class EDFFile(object):
+ 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
+
+ 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)
+ """
+
+ self.filename = 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")
+ except:
+ raise IOError("cannot open file %s" %(self.full_filename))
+
+ #evaluate keyword arguments
+ self.nxkey = nxkey
+ self.nykey = nykey
+ self.dtkey = dtkey
+ self.headerflag = header
+
+ #create attributes for holding data
+ self.header = {}
+ self.data = None
+ self.ReadData()
+
+
+ def ReadData(self):
+ """
+ Read the CCD data into the .data object
+ this function is called by the initialization
+ """
+ line_buffer = " "
+ hdr_flag = False
+ 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)
+
+ while self.headerflag:
+ line_buffer = self.fid.readline()
+
+ #remove leading and trailing whitespace symbols
+ line_buffer = line_buffer.strip()
+
+ 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
+ if line_buffer == "}":
+ #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
+
+ #split key and value of the header entry
+ if not ml_value_flag:
+ try:
+ [key,value] = edf_kv_split.split(line_buffer,1)
+ except:
+ 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]!=";":
+ ml_value_flag = True
+ else:
+ value = value[:-1]
+ value = value.strip()
+ self.header[key] = value
+ else:
+ value = value + line_buffer
+ 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
+ if self.header.has_key('motor_mne'):
+ tkeys = self.header['motor_mne'].split()
+ 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")
+
+ if self.header.has_key('counter_mne'):
+ tkeys = self.header['counter_mne'].split()
+ 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")
+
+
+ #----------------start to read the data section----------------------
+
+ #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
+ byte_order = 'LowByteFirst'
+ #evaluate some header entries
+ fmt_str = DataTypeDict['UnsignedShort']
+ #hdr_size = int(self.header["EDF_HeaderSize"])
+ dimx = 516
+ dimy = 516
+ dtype = 'UnsignedShort'
+ else:
+ byte_order = self.header["ByteOrder"]
+ #evaluate some header entries
+ fmt_str = DataTypeDict[self.header[self.dtkey]]
+ #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))
+ 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)
+
+ try:
+ 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)
+ else:
+ 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")
+
+ #close the binary file descriptor
+ binfid.close()
+
+ #return with file pointer to 0
+ self.fid.seek(0)
+
+ 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
+
+ optional keyword arguments:
+ group ................ group where to store the data (default to the root of the file)
+ comp ................. activate compression - true by default
+ """
+
+ if isinstance(group,str):
+ g = h5.getNode(group)
+ else:
+ g = group
+
+ #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("-","_")
+ if edf_name_start_num.match(ca_name):
+ ca_name = "ccd_"+ca_name
+ if config.VERBOSITY >= config.INFO_ALL:
+ print(ca_name)
+ ca_name = ca_name.replace(" ","_")
+
+ #create the array description
+ ca_desc = "EDF CCD data from file %s " %(self.filename)
+
+ #create the Atom for the array
+ a = tables.Atom.from_dtype(self.data.dtype)
+ 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)
+ except:
+ 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)
+ except:
+ h5.removeNode(g,ca_name,recursive=True)
+ ca = h5.createCArray(g,ca_name,a,self.data.shape,ca_desc)
+
+ #write the data
+ ca[...] = self.data[...]
+
+ #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])
+
+class EDFDirectory(object):
+ """
+ Parses a directory for EDF files, which can be stored to a HDF5 file for further usage
+ """
+ def __init__(self,datapath,ext="edf",**keyargs):
+ """
+
+ required arguments:
+ datapath ............. directory of the EDF file
+
+ optional keyword arguments:
+ ext .................. extension of the ccd files in the datapath (default: "edf")
+
+ further keyword arguments are passed to EDFFile
+ """
+
+ 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)))
+
+ if len(self.files) == 0:
+ 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))
+
+ self.init_keyargs = keyargs
+
+
+ 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.
+
+ required arguments.
+ 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
+ """
+
+ if isinstance(group,str):
+ if group == "":
+ group = os.path.split(self.datapath)[1]
+ try:
+ g = h5.getNode(h5.root,group)
+ except:
+ g = h5.createGroup(h5.root,group)
+ else:
+ g = group
+
+ if "comp" in keyargs:
+ compflag = keyargs["comp"]
+ else:
+ compflag = True
+
+ 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)
+
diff --git a/xrayutilities/io/imagereader.py b/xrayutilities/io/imagereader.py
new file mode 100644
index 0000000..b837844
--- /dev/null
+++ b/xrayutilities/io/imagereader.py
@@ -0,0 +1,220 @@
+# 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>
+
+import numpy
+import time
+import os
+import subprocess
+import gzip
+
+# relative imports from xrayutilities
+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.
+ """
+ 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
+ correction!
+
+ Parameter
+ ---------
+ nop1,nop2: number of pixels in the first and second dimension of the
+ image
+ 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
+ darkfield: filename or data for darkfield correction. same types as
+ for flat field are supported.
+ dtype: datatype of the stored values (default: numpy.int16)
+ byte_swap: flag which determines bytes are swapped after reading
+ """
+
+ # save number of pixels per image
+ 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 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
+ else:
+ 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!")
+
+ # read darkfield
+ if darkfield:
+ 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
+ else:
+ 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!")
+
+ if flatfield:
+ self.flatc = True
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.io.ImageReader: flatfield correction enabled")
+ else:
+ self.flatc = False
+ if darkfield:
+ self.darkc = True
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.io.ImageReader: darkfield correction enabled")
+ else:
+ self.darkc = False
+
+
+ def readImage(self,filename):
+ """
+ read image file
+ and correct for dark- and flatfield in case the necessary data are
+ available.
+
+ returned data = ((image data)-(darkfield))/flatfield*average(flatfield)
+
+ Parameter
+ ---------
+ filename: filename of the image to be read. so far only single
+ filenames are supported. The data might be compressed.
+ supported extensions: .tiff, .bin and .bin.xz
+ """
+
+ if config.VERBOSITY >= config.INFO_ALL:
+ 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))
+
+ 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')
+
+ # 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)
+ else:
+ 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
+ # darkfield correction
+ if self.darkc:
+ 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)
+ # flatfield correction
+ if self.flatc:
+ imgf = imgf/self.flatfield
+ fh.close()
+ if os.path.splitext(filename)[1] == '.xz':
+ 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))
+
+ return imgf
+
+class PerkinElmer(ImageReader):
+ """
+ parse PerkinElmer CCD frames (*.bin) to numpy arrays
+ Ignore the header since it seems to contain no useful data
+
+ 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):
+ """
+ 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
+ ---------
+ optional keywords arguments keyargs:
+ flatfield: filename or data for flatfield correction. supported file
+ types include (*.bin *.bin.xz 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.
+ """
+
+ 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
+
+ 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):
+ """
+ initialize the RoperCCD reader, which includes setting the dimension of
+ the images as well as defining the data used for flat- and darkfield
+ correction!
+
+ Parameter
+ ---------
+ optional keywords arguments keyargs:
+ flatfield: filename or data for flatfield correction. supported file
+ types include (*.bin *.bin.xz 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.
+ """
+
+ 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
new file mode 100644
index 0000000..32785ad
--- /dev/null
+++ b/xrayutilities/io/panalytical_xml.py
@@ -0,0 +1,236 @@
+# 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) 2010-2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+Panalytical XML (www.XRDML.com) data file parser
+
+based on the native python xml.dom.minidom module.
+want to keep the number of dependancies as small as possible
+"""
+
+from xml.dom import minidom
+import numpy
+import os
+
+from .. import config
+
+class XRDMLMeasurement(object):
+ """
+ class to handle scans in a XRDML datafile
+ """
+ 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>
+
+ self.ddict = {}
+ is_scalar = 0
+
+ #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 config.VERBOSITY >= config.INFO_LOW:
+ print("XU.io.XRDMLFile: subscan has been aborted (part of the data unavailable)!")
+ else:
+ points = s.getElementsByTagName("dataPoints")[0]
+
+ # add count time to output data
+ 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
+ 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()
+ 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
+ attfact = points.getElementsByTagName("beamAttenuationFactors")
+ if len(attfact)!=0:
+ data = attfact[0].childNodes[0]
+ data_list = numpy.fromstring(data.nodeValue,sep=" ").tolist()
+ nofpoints = len(data_list)
+ if "beamAttenuationFactors" not in self.ddict:
+ self.ddict["beamAttenuationFactors"] = []
+ self.ddict["beamAttenuationFactors"].append(data_list)
+
+ #read the axes position
+ pos = points.getElementsByTagName("positions")
+ for p in pos:
+ #read axis name and unit
+ aname = p.getAttribute("axis")
+ aunit = p.getAttribute("unit")
+
+ #read axis data
+ l = p.getElementsByTagName("listPositions")
+ s = p.getElementsByTagName("startPosition")
+ e = p.getElementsByTagName("endPosition")
+ 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
+ l = p.getElementsByTagName("commonPosition")
+ l = l[0]
+ data = l.childNodes[0]
+ data_list = numpy.fromstring(data.nodeValue,sep=" ").tolist()
+ is_scalar = 1
+
+ #print(data_list)
+ #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:
+ self.ddict[aname].append(data_list)
+ else:
+ self.ddict[aname].append(data_list[0])
+ is_scalar = 0
+
+ #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
+ if len(slist) == 1:
+ for k in self.ddict.keys():
+ self.ddict[k] = numpy.ravel(self.ddict[k])
+
+ 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))
+
+ 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):
+ """
+ initialization routine supplied with a filename
+ the file is automatically parsed and the data are available
+ in the "scan" object. If more <xrdMeasurement> tags are present, which
+ should not be the case, their data is present in the "scans" object.
+
+ Parameter
+ ---------
+ fname: filename of the XRDML file
+
+ """
+ self.filename = fname
+ d = minidom.parse(fname)
+ root = d.childNodes[0]
+
+ slist = root.getElementsByTagName("xrdMeasurement")
+
+ #determine the number of scans in the file
+ self.nscans = len(slist)
+ self.scans = []
+ for s in slist:
+ self.scans.append(XRDMLMeasurement(s))
+
+ if self.nscans == 1:
+ self.scan = self.scans[0]
+
+ def __str__(self):
+ ostr = "XRDML File: %s\n" %self.filename
+ for s in self.scans:
+ ostr += s.__str__()
+
+ return ostr
+
+
+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()
+
+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.
+
+ 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
+ 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!
+
+ Returns
+ -------
+ om,tt,psd: as flattened numpy arrays
+
+ Example
+ -------
+ >>> 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:
+ files = [filetemplate]
+ else:
+ files = list()
+ if not getattr(scannrs,'__iter__',False):
+ scannrs = [scannrs]
+ for nr in scannrs:
+ files.append(filetemplate %nr)
+
+ # parse files
+ for f in files:
+ 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]])))
+ 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()))
+
+ return om,tt,psd
+
diff --git a/xrayutilities/io/radicon.py b/xrayutilities/io/radicon.py
new file mode 100644
index 0000000..56d91b5
--- /dev/null
+++ b/xrayutilities/io/radicon.py
@@ -0,0 +1,284 @@
+# 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2010 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+python module for converting radicon data to
+HDF5
+"""
+
+import re
+import tables
+import struct
+import numpy
+import os.path
+
+from .. import config
+
+rdc_start = re.compile(r"^START")
+rdc_end = re.compile(r"^END")
+
+rdc_mopo = re.compile(r"^[A-Z]+=.*")
+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
+
+def rad2hdf5(h5,rdcfile,h5path="/",rdcpath="."):
+ """
+ Converts a RDC file to an HDF5 file.
+
+ Required input arguments:
+ h5 .................. HDF5 object where to store the data
+ rdcfile ............. name of the RDC file
+
+ optional input arguments:
+ 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)
+
+ try:
+ rdcfid = open(rdcfilename,mode="r")
+ if config.VERBOSITY >= config.INFO_LOW:
+ print("XU.io.rad2hdf5: successfully opened RDC file %s for reading" %rdcfilename)
+ except:
+ raise IOError("error opening RDC file %s !" %rdcfilename)
+
+ line_buffer = " "
+ while True:
+
+ #read a line from the file
+ line_buffer = rdcfid.readline()
+
+ if line_buffer=="":
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.io.rad2hdf5: reached end of RDC file")
+ break
+
+ 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
+
+
+ if rdc_param.match(line_buffer):
+ data_buffer = re.compile(r":\s+").split(line_buffer)
+ 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":
+ param_name_list.append("scantype")
+ line_buffer = rdcfid.readline()
+ line_buffer = line_buffer.strip()
+ param_value_list.append(line_buffer)
+
+ if rdc_mopo.match(line_buffer):
+ data_buffer = re.compile(r"=\s+").split(line_buffer)
+ motor_list.append(data_buffer[0])
+ motor_pos_list.append(data_buffer[1])
+
+ if rdc_colname.match(line_buffer):
+ line_buffer = rdcfid.readline()
+ 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
+ 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)
+
+ #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)
+
+ for i in range(len(motor_list)):
+ 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
+ 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
+ for i in range(len(data_buffer)):
+ table.row[col_name_list[i]] = float(data_buffer[i])
+
+ table.row.append()
+
+ if rdc_end.match(line_buffer):
+ table.attrs.scan_status = "SUCCEEDED"
+ table.flush()
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.io.rad2hdf5: scan finished")
+
+ #flush the last table (for sure)
+ table.flush()
+ rdcfid.close()
+
+
+def hst2hdf5(h5,hstfile,nofchannels,h5path="/",hstpath="."):
+ """
+ Converts a HST file to an HDF5 file.
+
+ Required input arguments:
+ h5 .................. HDF5 object where to store the data
+ hstfile ............. name of the HST file
+ nofchannels ......... number of channels
+
+ optional input arguments:
+ h5path .............. Path in the HDF5 file where to store the data
+ hstpath ............. path where the HST file is located (default
+ is the current working directory)
+ """
+
+ hstfilename = os.path.join(hstpath,hstfile)
+
+ try:
+ hstfid = open(hstfilename,mode="r")
+ except:
+ raise IOError("XU.io.hst2hdf5: error opening HST file %s !" %hstfilename)
+
+ 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)
+
+ nofhists = 0
+
+ #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")))
+ nofhists = data_buffer[0]
+
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.io.hst2hdf5: number of histograms found: %d" %nofhists)
+
+ #now the table and the EArray
+ table_dict = {}
+ table_dict["index"] = 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")
+
+ atype = tables.IntAtom()
+ 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)
+
+ #loop over all histograms
+ for i in range(nofhists):
+ #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["channels"] = data_buffer[0]
+ table.row["ExpTime"] = data_buffer[268]
+
+ table.row.append()
+
+ #copy the data to the storage array
+ for j in range(nofchannels):
+ data[j] = data_buffer[269+j]
+
+
+ #append the array to the EArray
+ array.append([data])
+
+ table.flush()
+
+ hstfid.close()
+
+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
+ exposure time limit. Spectra below this limit are ignored.
+
+ required input arguments:
+ et_limit .............. exposure time limit
+ mca_info .............. pytables table with the exposure data
+ mca_array ............. array with all the MCA spectra
+
+ return value:
+ a numpy array with the selected mca spectra of shape (hstnr,channels).
+ """
+
+ #read the exposure time
+ et = mca_info.cols.ExpTime[:]
+ sel = numpy.zeros(et.shape,dtype=numpy.int)
+
+ for i in range(et.shape[0]):
+ if et[i]>et_limit: sel[i] = 1
+
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.io.selecthst: found %i valid arrays" %sel.sum())
+
+ #load the data
+ mca = mca_array.read()
+
+ #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,:]
+ cnt += 1
+
+ return data
+
diff --git a/xrayutilities/io/rotanode_alignment.py b/xrayutilities/io/rotanode_alignment.py
new file mode 100644
index 0000000..d0cd241
--- /dev/null
+++ b/xrayutilities/io/rotanode_alignment.py
@@ -0,0 +1,227 @@
+# 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) 2010 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+parser for the alignment log file of the rotating anode
+"""
+
+import numpy
+import re
+
+from .. import config
+
+try:
+ from matplotlib import pylab as plt
+except RuntimeError:
+ if config.VERBOSITY >= config.INFO_ALL:
+ 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
+
+class RA_Alignment(object):
+ """
+ class to parse the data file created by the alignment routine
+ (tpalign) at the rotating anode spec installation
+
+ this routine does an iterative alignment procedure and saves the
+ center of mass values were it moves after each scan. It iterates
+ between two different peaks and iteratively aligns at each peak between
+ two different motors (om/chi at symmetric peaks, om/phi at asymmetric
+ peaks)
+ """
+
+ def __init__(self,filename):
+ """
+ initialization function to initialize the objects variables and
+ opens the file
+
+ Parameters
+ ----------
+ filename: filename of the alignment log file
+ """
+
+ self.filename = filename
+ try:
+ self.fid = open(self.filename,'r')
+ except:
+ self.fid = None
+ raise IOError("error opening alignment log file %s" %self.filename)
+
+ self.peaks = []
+ self.alignnames = []
+ self.motorpos = []
+ self.intensities = []
+ self.iterations = []
+
+ self.Parse()
+
+ def Parse(self):
+ """
+ parser to read the alignment log and obtain the aligned values
+ at every iteration.
+ """
+
+ currentpeakname = None
+ currentmotname = None
+ opencommenttag = False
+ dataline = False
+ iteration = 0
+
+ if self.fid == 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
+
+ # check for new tag in the current line
+ if LOG_tagline.match(line):
+ opencommenttag = False
+
+ if LOG_comment.match(line):
+ # comment line or block starts
+ opencommenttag = True
+ continue
+
+ elif LOG_datetime.match(line):
+ # data is so far ignored
+ continue
+
+ elif LOG_peakname.match(line):
+ # line with peak name found
+ pname = LOG_peakname.sub("",line)
+ pname = pname.strip()
+ # check if we found a new peakname
+ try: self.peaks.index(pname)
+ except ValueError:
+ self.peaks.append(pname)
+ 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 = motname.strip()
+ # check if a peakname is already set
+ if currentpeakname == None:
+ if config.VERBOSITY >= config.INFO_LOW:
+ 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)
+ except ValueError:
+ # new peak/motor combination
+ self.alignnames.append(currentmotname)
+ # create necessary data structures
+ self.motorpos.append([])
+ self.intensities.append([])
+ self.iterations.append([])
+ dataline = True # next line contains motor position and intensity
+ elif opencommenttag:
+ # ignore line because it is part of a comment block
+ continue
+
+ elif dataline:
+ # dataline with motorposition and intensity is found
+ line_list = LOG_num_value.findall(line)
+ idx = self.alignnames.index(currentmotname)
+ self.motorpos[idx].append(float(line_list[0]))
+ self.intensities[idx].append(float(line_list[1]))
+ self.iterations[idx].append(iteration)
+ dataline = False
+
+ # 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])))
+
+ def __str__(self):
+ """
+ returns a string describing the content of the alignment file
+ """
+ ostr = ""
+ ostr += "Peaknames: " + repr(self.peaks) + "\n"
+ ostr += "aligned values: " + repr(self.alignnames)
+ return ostr
+
+ def __del__(self):
+ try: fid.close()
+ except: pass
+
+ def keys(self):
+ """
+ returns a list of keys for which aligned values were parsed
+ """
+ return self.alignnames
+
+ def get(self,key):
+ return self.__getitem__(key)
+
+ def __getitem__(self,key):
+ """
+ returns the values to the corresponding key
+ """
+ if key in self.alignnames:
+ i = self.alignnames.index(key)
+ return self.data[i]
+ else:
+ raise KeyError("RA_Alignment: unknown key given!")
+
+ def plot(self,pname):
+ """
+ function to plot the alignment history for a given peak
+
+ Parameters
+ ----------
+ pname: peakname for which the alignment should be plotted
+ """
+
+ 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!")
+ return
+
+ # get number aligned axis for the current peak
+ axnames = []
+ for k in self.keys():
+ if k.find(pname)>=0:
+ axnames.append(k)
+
+ fig,ax = plt.subplots(nrows=len(axnames),sharex=True)
+
+ 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))
+ twax = axis.twinx()
+ 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
new file mode 100644
index 0000000..b353aba
--- /dev/null
+++ b/xrayutilities/io/seifert.py
@@ -0,0 +1,450 @@
+# 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2010,2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+a set of routines to convert Seifert ASCII files to HDF5
+in fact there exist two posibilities how the data is stored (depending on the
+use detector):
+
+ 1. as a simple line scan (using the point detector)
+ 2. as a map using the PSD
+
+In the first case the data ist stored
+"""
+
+import re
+import tables
+import numpy
+import os
+import itertools
+
+from .. import config
+
+#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")
+novalues_re = re.compile(r"^&NoValues=\d+")
+scanaxis_re = re.compile(r"^&ScanAxis=.*")
+
+#some constant regular expressions
+re_measparams = re.compile(r"#MeasParameter")
+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_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
+ it can be used as a valid Python identifier. For that purpose all blanks
+ within the string will be replaced by _ and leading numbers get an
+ preceeding _.
+ """
+
+ if re_invalidkeyword.match(key):
+ key = "_"+key
+
+ #now replace all blanks
+ key = key.replace(" ","_")
+
+ return key
+
+class SeifertHeader(object):
+ def __init__(self):
+ pass
+
+ def __str__(self):
+ ostr = ""
+ for k in self.__dict__.keys():
+ value = self.__getattribute__(k)
+ if isinstance(value,float):
+ ostr += k + " = %f\n" %value
+ else:
+ ostr += k + " = %s\n" %value
+
+ return ostr
+
+ def save_h5_attribs(self,obj):
+ for a in self.__dict__.keys():
+ value = self.__getattribute__(a)
+ obj._v_attrs.__setattr__(a,value)
+
+
+
+class SeifertMultiScan(object):
+ def __init__(self,filename,m_scan,m2,path=None):
+ """
+ Parse data from a multiscan Seifert file.
+
+ required input arguments:
+ filename ................... name of the NJA file
+ m_scan ..................... name of the scan axis
+ m2 ......................... name of the second moving motor
+ path ....................... common path to datafile
+ """
+ if path:
+ self.Filename = os.path.join(path,filename)
+ else:
+ self.Filename = filename
+
+ try:
+ self.fid = open(self.Filename,"r")
+ 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)
+ self.scan_motor_name = m_scan
+ self.sec_motor_name = m2
+
+ self.m2_pos = []
+ self.sm_pos = []
+ self.data = []
+ self.n_sm_pos = 0
+
+ if self.fid:
+ if config.VERBOSITY >= config.INFO_LOW:
+ print("XU.io.SeifertScan: parsing file: %s"%self.Filename)
+ self.parse()
+
+ def parse(self):
+ self.data = []
+ m2_tmppos = None
+ self.sm_pos = []
+ self.m2_pos = []
+
+ # flag to check if all header information was parsed
+ header_complete = False
+
+ while True:
+ lb = list(itertools.islice(self.fid, 1))
+ if not lb:
+ break
+ lb = lb[0].strip()
+
+ # 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)
+
+ if self.re_m2.match(lb):
+ t = re_position.findall(lb)[0]
+ t = t.split("=")[1]
+ m2_tmppos = float(t)
+
+ if novalues_re.match(lb):
+ t = lb.split("=")[1]
+ self.n_sm_pos = int(t)
+ header_complete=True
+
+ if header_complete:
+ # append motor positions of second motor
+ 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)
+ 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.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="/"):
+ """
+ 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
+ else the keyword argument "group" must be used.
+
+ required arguments:
+ h5 .............. a HDF5 file object
+
+ optional keyword arguments:
+ iname ........... name for the intensity matrix
+ group ........... path to the HDF5 group where to store the data
+ """
+
+ iname = args[0]
+ smname = self.scan_motor_name
+ m2name = self.sec_motor_name
+
+ g = group
+
+ a = tables.Float32Atom()
+ f = tables.Filters(complevel=9,complib="zlib",fletcher32=True)
+
+ 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[...] = self.sm_pos[...]
+ h5.flush()
+
+ c = h5.createCArray(g,m2name,a,self.m2_pos.shape,filters=f)
+ c[...] = self.m2_pos[...]
+ h5.flush()
+
+ def dump2mlab(self,fname,*args):
+ """
+ Store the data in a matlab file.
+ """
+ pass
+
+
+class SeifertScan(object):
+ def __init__(self,filename,path=None):
+ """
+ Constructor for a SeifertScan object.
+
+ required input arguments:
+ filename: a string with the name of the file to read
+ path: common path to the filenames
+
+ """
+ if path:
+ self.Filename = os.path.join(path,filename)
+ else:
+ self.Filename = filename
+
+ try:
+ self.fid = open(self.Filename,"r")
+ except:
+ self.fid = None
+ raise IOError("error opening Seifert datafile %s" %(self.Filename))
+
+ self.hdr = SeifertHeader()
+ self.data = []
+ self.axispos = {}
+
+ if self.fid:
+ if config.VERBOSITY >= config.INFO_LOW:
+ 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)
+ 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 = lb.strip()
+
+ #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 re_keyvalue.match(e):
+ (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)
+ key = repair_key(key)
+
+ #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":
+ axes = value
+ try:
+ self.axispos[value]
+ except:
+ self.axispos[value] = []
+ elif key=="Pos":
+ self.axispos[axes] += [value,]
+
+ self.hdr.__setattr__(key,value)
+ else:
+ try:
+ tmplist.append(float(e))
+ except:
+ pass
+
+ 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)
+ for key in self.axispos:
+ self.axispos[key] = numpy.array(self.axispos[key])
+
+ def dump2h5(self,h5,*args,**keyargs):
+ """
+ Save the data stored in the Seifert ASCII file to a HDF5 file.
+
+ required input arguments:
+ h5 ............. HDF5 file 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
+ element of the shape of the data object.
+
+ optional keyword arguments:
+ group .......... HDF5 group object where to store the data.
+ """
+
+ #handle optional arguments:
+ motor_names = []
+ 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)
+ motor_names.append("Int")
+
+ #evaluate optional keyword arguments:
+ if "group" in keyargs:
+ g = keyargs["group"]
+ else:
+ g = h5.root
+
+ a = tables.FloatAtom()
+ s = [self.data.shape[0]]
+ if config.VERBOSITY >= config.INFO_ALL:
+ 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][...]
+
+ #dump the header data
+ self.hdr.save_h5_attribs(g)
+
+ h5.flush()
+
+ def dump2mlab(self,fname,*args):
+ """
+ Save the data from a Seifert scan to a matlab file.
+
+ required input arugments:
+ fname .................. name of the matlab file
+
+ 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
+ element of the shape of the data object.
+ """
+ pass
+
+
+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.
+
+ 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
+ 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)
+
+ Returns
+ -------
+ om,tt,psd: as flattened numpy arrays
+
+ Example
+ -------
+ >>> 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":
+ psd = numpy.zeros(0)
+ else:
+ psd = numpy.zeros((0,Nchannels))
+ # create scan names
+ if scannrs==None:
+ files = [filetemplate]
+ else:
+ files = list()
+ if not getattr(scannrs,'__iter__',False):
+ scannrs = [scannrs]
+ for nr in scannrs:
+ 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))
+
+ 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
+
diff --git a/xrayutilities/io/spec.py b/xrayutilities/io/spec.py
new file mode 100644
index 0000000..ab68d5c
--- /dev/null
+++ b/xrayutilities/io/spec.py
@@ -0,0 +1,1018 @@
+# 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) 2009-2010 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+a threaded class for observing a SPEC data file
+
+Motivation:
+
+SPEC files can become quite large. Therefore, subsequently reading
+the entire file to extract a single scan is a quite cumbersome procedure.
+This module is a proof of concept code to write a file observer starting
+a reread of the file starting from a stored offset (last known scan position)
+"""
+
+import re
+import numpy
+import os
+import time
+import tables
+
+# relative imports from xrayutilities
+from .. import config
+from ..exception import InputError
+
+try:
+ from matplotlib import pylab
+except RuntimeError:
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.io.spec: warning; spec class plotting functionality not available")
+
+#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
+SPEC_dataline = re.compile(r"^[+-]*\d.*")
+
+SPEC_scan = re.compile(r"^#S")
+SPEC_initmoponames = re.compile(r"#O\d+")
+SPEC_initmopopos = re.compile(r"#P\d+")
+SPEC_datetime = re.compile(r"^#D")
+SPEC_exptime = re.compile(r"^#T")
+SPEC_nofcols = re.compile(r"^#N")
+SPEC_colnames = re.compile(r"^#L")
+SPEC_MCAFormat = re.compile(r"^#@MCA")
+SPEC_MCAChannels = re.compile(r"^#@CHANN")
+SPEC_headerline = re.compile(r"^#")
+SPEC_scanbroken = re.compile(r"#C[a-zA-Z0-9: .]*Scan aborted")
+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"]
+
+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):
+ self.n_channels = nchan
+ 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.
+ """
+ def __init__(self,name,scannr,command,date,time,itime,colnames,hoffset,
+ doffset,fid,imopnames,imopvalues,scan_status):
+ """
+ Constructor for the SPECScan class.
+
+ required arguments:
+ name ............. name of the scan
+ scannr ........... Number of the scan in the specfile
+ command .......... command used to write the scan
+ date ............. starting date of the scan
+ time ............. starting time of the scan
+ itime ............ integration time
+ hoffset .......... file byte offset to the header of the scan
+ doffset .......... file byte offset to the data section of the scan
+ fid .............. file ID of the SPEC file the scan belongs to
+ imopnames ........ motor names for the initial motor positions array
+ 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()
+
+ 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
+ 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])
+ else:
+ 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])
+ # 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.
+ self.data = None
+
+ #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
+ 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
+ cnt += 1
+
+ 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
+ """
+ self.has_mca = True
+ self.mca_column_format = mca_column_format
+ self.mca_channels = mca_channels
+ 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
+ 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)
+
+ 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)
+
+ if self.has_mca:
+ str_rep = str_rep + "MCA: %5i" %(self.mca_channels)
+
+ str_rep = str_rep + "\n"
+ return str_rep
+
+ def ClearData(self):
+ """
+ Delete the data stored in a scan after it is no longer
+ used.
+ """
+
+ self.__delattr__("data")
+ self.data = None
+
+ def ReadData(self):
+ """
+ Set the data attribute of the scan class.
+ """
+
+ 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)
+ 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)
+
+ #save the actual position of the file pointer
+ oldfid = self.fid.tell()
+ 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)]}
+ else:
+ 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)))
+
+ 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 = 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
+ t = re.compile(r"^#C .* filter factor.*")
+ if t.match(line_buffer): continue
+ #these lines should do the job
+
+ 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
+ if not scan_aborted_flag:
+ scan_aborted_flag = True
+ self.scan_status = "ABORTED"
+ if config.VERBOSITY >= config.INFO_ALL:
+ 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)
+ continue
+ elif SPEC_commentline.match(line_buffer):
+ continue
+ elif SPEC_errorbm20.match(line_buffer):
+ print(line_buffer)
+ continue
+ else:
+ 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
+ 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
+ for i in range(len(line_list)):
+ line_list[i] = float(line_list[i])
+
+ #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
+ mca_tmp_list = []
+ else:
+ record_list.append(line_list)
+ else:
+ #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
+ 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 > 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
+ 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)
+
+ #reset the file pointer position
+ self.fid.seek(oldfid,0)
+
+ 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)
+ the y-axis will be plotted with a logarithmic scale.
+
+ 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
+
+ **keyargs:
+ 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__
+ except NameError:
+ print("XU.io.SPECScan.plot: ERROR: plot functionality not available")
+ return
+
+ if "newfig" in keyargs:
+ newfig = keyargs["newfig"]
+ else:
+ newfig = True
+
+ if "logy" in keyargs:
+ logy = keyargs["logy"]
+ else:
+ logy = False
+
+ try:
+ xname = args[0]
+ xdata = self.data[xname]
+ except:
+ raise InputError("name of the x-axis is invalid!")
+
+ alist = args[1:]
+ leglist = []
+
+ 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)
+
+ for i in range(0,len(alist),2):
+ yname = alist[i]
+ ystyle = alist[i+1]
+ try:
+ ydata = self.data[yname]
+ except:
+ raise InputError("no column with name %s exists!" %yname)
+ continue
+ if logy:
+ pylab.semilogy(xdata,ydata,ystyle)
+ else:
+ pylab.plot(xdata,ydata,ystyle)
+
+ leglist.append(yname)
+
+ 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
+ lim = pylab.axis()
+ pylab.axis([xdata.min(),xdata.max(),lim[2],lim[3]])
+
+
+ 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.
+
+ input arguments:
+ 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
+ """
+
+ 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
+ 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")
+ return None
+
+ #parse keyword arguments:
+ if isinstance(group,str):
+ rootgroup = h5.getNode(group)
+ else:
+ rootgroup = group
+
+ if title != "":
+ group_title = title
+ else:
+ group_title = self.name
+ group_title = group_title.replace(".","_")
+
+ if desc != "":
+ group_desc = desc
+ else:
+ group_desc = self.command
+
+
+ #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:
+ ctype = numpy.dtype((d[1]))
+ else:
+ 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)
+ 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)
+ break
+ except:
+ #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)
+ else:
+ 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)
+ else:
+ 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
+ tab.flush()
+
+ #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
+ for k in self.init_motor_pos.keys():
+ g._v_attrs.__setattr__(k,numpy.float(self.init_motor_pos[k]))
+
+ #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])
+
+ 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=""):
+ """
+ SPECFile init routine
+
+ Parameters
+ ----------
+ filename: filename of the spec file
+ path: path to the specfile (optional)
+ """
+ self.filename = filename
+ self.full_filename = os.path.join(path,filename)
+
+ self.filename = os.path.basename(self.full_filename)
+
+ #list holding scan objects
+ self.scan_list = []
+ #open the file for reading
+ try:
+ self.fid = open(self.full_filename,"rb")
+ self.last_offset = self.fid.tell()
+ except:
+ self.fid = None
+ self.last_offset = 0
+ 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
+
+ self.Parse()
+
+ def __getitem__(self,index):
+ return self.scan_list[index]
+
+ 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 + self.scan_list[i].__str__()
+
+ return ostr
+
+ 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.
+
+ required arguments:
+ h5f .................... a HDF5 file object or its filename
+
+ optional keyword arguments:
+ comp .................. activate compression - true by default
+ """
+
+ 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
+ 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))
+ except:
+ g = h5.getNode("/"+os.path.splitext(self.filename)[0])
+
+ for s in self.scan_list:
+ 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)
+ s.ClearData()
+ s.ischanged = False
+
+ if closeFile:
+ h5.close()
+
+ def Update(self):
+ """
+ reread the file and add newly added files. The parsing starts at the
+ data offset of the last scan gathered during the last parsing run.
+ """
+
+ self.fid.close()
+ try:
+ self.fid = open(self.full_filename,"r")
+ except:
+ self.fid = None
+ raise IOError("error opening SPEC file %s" %(self.full_filename))
+
+ #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
+ 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
+ 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)
+ scan_started = False
+ scan_has_mca = False
+ #list with the motors from whome the initial
+ #position is stored.
+ init_motor_values = []
+
+ #read the file
+ self.last_offset = self.fid.tell()
+ while True:
+ line_buffer = self.fid.readline()
+ 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
+ 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 = line_buffer.strip()
+ self.init_motor_names = self.init_motor_names + SPEC_multi_blank2.split(line_buffer)
+
+ #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:])
+ 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
+ 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
+ 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)
+
+ #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")
+ itime = float(SPEC_num_value.findall(line_buffer)[0])
+ #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)
+ line_buffer = line_buffer.strip()
+ line_list = SPEC_multi_blank.split(line_buffer)
+ for value in line_list:
+ init_motor_values.append(float(value))
+
+ #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 = line_buffer.strip()
+ nofcols = int(line_buffer)
+
+ #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 = 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:
+ col_names = SPEC_multi_blank2.split(line_buffer)
+
+ elif SPEC_MCAFormat.match(line_buffer) and scan_started:
+ mca_col_number = int(SPEC_num_value.findall(line_buffer)[0])
+ scan_has_mca = True
+
+ elif SPEC_MCAChannels.match(line_buffer) and scan_started:
+ line_list = SPEC_num_value.findall(line_buffer)
+ mca_channels = int(line_list[0])
+ 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
+ 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")
+ 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")
+
+ self.scan_list.append(s)
+
+ #reset control flags
+ scan_started = False
+ scan_has_mca = False
+ #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
+
+ #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)
+ if scan_has_mca:
+ s.SetMCAParams(mca_col_number,mca_channels,mca_start,
+ mca_stop)
+
+ self.scan_list.append(s)
+
+ #reset control flags
+ scan_started = False
+ scan_has_mca = False
+ #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
+
+ 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")
+ 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")
+
+ self.scan_list.append(s)
+
+ #reset control flags
+ scan_started = False
+ scan_has_mca = False
+ #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)")
+ line_list = SPEC_multi_blank.split(line_buffer)
+ scannr = int(line_list[1])
+ 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)
+
+ #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
+ self.last_offset = self.scan_list[-1].doffset
+
+
+class SPECCmdLine(object):
+ 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)
+ return ostr
+
+ def Save2HDF5(h5,**keyargs):
+ pass
+
+class SPECLog(object):
+ 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)
+
+ try:
+ self.fid = open(self.full_filename,"r")
+ except:
+ raise IOError("cannot open log file %s" %(self.full_filename))
+
+ self.prompt = prompt
+ self.prompt_re = re.compile(r"^"+self.prompt)
+
+ self.cmdl_list = []
+ self.last_offset = self.fid.tell()
+ self.line_counter = 0
+
+ def Update(self):
+ pass
+
+ def Parse(self):
+
+ while True:
+ line_buffer = self.fid.readline()
+ 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 = line_buffer.strip()
+
+
+
+ def __str__(self):
+ ostr = ""
+
+ for cmd in self.cmdl_list:
+ ostr = ostr + cmd.__str__() + "\n"
+
+ return ostr
+
+
+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
+ method. Especially usefull for reciprocal space map measurements.
+
+ 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
+ ----------
+ 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)
+
+ *args: names of the motors (optional) (strings)
+ to read reciprocal space maps measured in coplanar diffraction give:
+ omname: e.g. name of the omega motor (or its equivalent)
+ ttname: e.g. name of the two theta motor (or its equivalent)
+
+ **kwargs (optional):
+ samplename: string with the hdf5-group containing the scan data
+ if ommited the first child node of h5f.root will be used
+
+ Returns
+ -------
+ MAP
+
+ or
+
+ [ang1,ang2,...],MAP:
+ angular positions of the center channel of the position
+ sensitive detector (numpy.ndarray 1D) together with all the
+ data values as stored in the data file (includes the
+ intensities e.g. MAP['MCA']).
+
+ Example
+ -------
+ >>> [om,tt],MAP = xu.io.geth5_scan(h5file,36,'omega','gamma')
+ """
+
+ 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
+ else:
+ raise InputError("h5f argument of wrong type was passed")
+
+ if "samplename" in kwargs:
+ h5g = h5.getNode(h5.root,kwargs["samplename"])
+ else:
+ h5g = h5.listNodes(h5.root)[0]
+
+ if isinstance(scans,(list,tuple)):
+ scanlist = scans
+ else:
+ scanlist = list([scans])
+
+ angles = dict.fromkeys(args)
+ for key in angles.keys():
+ if not isinstance(key,str):
+ raise InputError("*arg values need to be strings with motornames")
+ angles[key] = 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')
+ sdata = h5scan.data.read()
+ 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
+ notscanmotors = []
+ for i in range(len(args)):
+ motname = args[i]
+ try:
+ buf = sdata[motname]
+ scanshape = buf.shape
+ 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))
+
+ retval = []
+ for motname in args:
+ #create return values in correct order
+ retval.append(angles[motname])
+
+ if closeFile:
+ h5.close()
+
+ if len(args)==0:
+ return MAP
+ else: return retval,MAP
+
diff --git a/xrayutilities/io/spectra.py b/xrayutilities/io/spectra.py
new file mode 100644
index 0000000..15354c6
--- /dev/null
+++ b/xrayutilities/io/spectra.py
@@ -0,0 +1,983 @@
+# 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) 2009-2010 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+module to handle spectra data
+"""
+
+import numpy
+import os
+import re
+import tables
+import os.path
+from numpy import rec
+import glob
+try:
+ import matplotlib
+except RuntimeError:
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.io.specitra: warning; spectra class hdf5 import functionality not available")
+
+from .. import config
+
+re_wspaces = re.compile(r"\s+")
+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_unit = re.compile(r"\[.+\]")
+re_obracket = re.compile(r"\[")
+re_cbracket = re.compile(r"\]")
+re_underscore = re.compile(r"_")
+re_column = re.compile(r"^Col")
+re_col_name = re.compile(r"\d+\s+.+\s*\[")
+re_col_index = re.compile(r"\d+\s+")
+re_col_type = re.compile(r"\[.+\]")
+re_num = re.compile(r"[0-9]")
+
+re_mca_int_tmp = re.compile(r"%.*i")
+
+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]
+
+class SPECTRAFileParameters(dict):
+ def __init__(self):
+ pass
+
+ def __getattr__(self,name):
+ if name in self:
+ return self[name]
+
+ def __str__(self):
+ ostr = ""
+ n = len(self.keys())
+ lmax_key = 0
+ lmax_item = 0
+ strlist = []
+
+ #find the length of the longest key
+ for k in self.keys():
+ 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 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)
+
+ nc = 3
+ 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"
+ for key in self.keys():
+ value = self[key]
+ if not isinstance(value,str): value = "%f" %value
+
+ ostr += kvfmt %(key,value)
+ cnt += 1
+ if cnt==3:
+ ostr += "|\n"
+ cnt = 0
+
+ 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):
+ self.index = int(index)
+ 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)
+ return ostr
+
+
+class SPECTRAFileData(object):
+ def __init__(self):
+ self.collist = []
+ self.data = None
+
+ def append(self,col):
+ self.collist.append(col)
+
+ def __getitem__(self,key):
+ try:
+ return self.data[key]
+ except:
+ print("XU.io.specta.SPECTRAFileData: data contains no column named: %s!" %key)
+
+
+ def __str__(self):
+ ostr = ""
+
+ #determine the maximum lenght of every column string
+ lmax = 0
+ for c in self.collist:
+ 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
+
+ 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"
+ # 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__())
+
+ # residual output row
+ c = ['','','']
+ for j in range(nres):
+ c[j] = self.collist[-nres+j]
+
+ ostr += fmtstr %(c[0].__str__(),c[1].__str__(),c[2].__str__())
+
+ 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
+ beamlines P08 and BW2 at HASYLAB.
+
+ Required constructor arguments:
+ ------------------------------
+ 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.
+ """
+ def __init__(self,filename,mcatmp=None,mcastart=None,mcastop=None):
+ self.filename = filename
+ self.comments = SPECTRAFileComments()
+ self.params = SPECTRAFileParameters()
+ self.data = SPECTRAFileData()
+ self.mca = None
+ self.mca_channels = None
+
+ self.Read() # reads the .fio data file
+
+ if mcatmp!=None:
+ self.mca_file_template = mcatmp
+
+ if mcastart!=None and mcastop!=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","*")
+ 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 self.mca_stop_index!=0:
+ self.ReadMCA()
+
+ 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
+ for the file name or a HDF5 file object.
+ If the mca attribute is not None mca data will be stored to an
+ chunked array of with name mcaname.
+
+ required input arguments:
+ h5file .............. string or HDF5 file object
+ name ................ name of the group where to store the data
+
+ optional keyword arguments:
+ group ............... root group where to store the data
+ description ......... string with a description of the scan
+
+ Return value:
+ The method returns None in the case of everything went fine, True
+ otherwise.
+ """
+ if isinstance(h5file,str):
+ try:
+ h5 = tables.openFile(h5file,mode="a")
+ except:
+ 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
+ try:
+ 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):
+ h5.close()
+ return True
+
+
+ #start with saving scan comments
+ for k in self.comments.keys():
+ try:
+ 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))
+
+ #save scan parameters
+ for k in self.params.keys():
+ try:
+ h5.setNodeAttr(g,k,self.params[k])
+ except:
+ print("XU.io.spectra.Save2HDF5: cannot save file parametes %s to group %s!" %(k,name))
+
+ #----------finally we need to save the data -------------------
+
+ #first save the data stored in the FIO file
+ tab_desc_dict = {}
+ if self.data.data != None:
+ for t in self.data.data.dtype.descr:
+ cname = t[0]
+ if len(t[1:])==1:
+ ctype = numpy.dtype((t[1]))
+ else:
+ ctype = numpy.dtype((t[1],t[2]))
+
+ tab_desc_dict[cname] = tables.Col.from_dtype(ctype)
+
+ #create the table object
+ try:
+ tab = h5.createTable(g,"data",tab_desc_dict,"scan data")
+ except:
+ print("XU.io.spectra.Save2HDF5: cannot create table for storing scan data!")
+ return True
+
+ #now write the data to the tables
+ for rec in self.data.data:
+ for cname in rec.dtype.names:
+ tab.row[cname] = rec[cname]
+ tab.row.append()
+
+ tab.flush()
+
+ #if there is MCA data - store this
+ if self.mca!=None:
+ a = tables.Float32Atom()
+ f = tables.Filters(complib="zlib",complevel=9,fletcher32=True)
+ try:
+ c = h5.createCArray(g,mcaname,a,self.mca.shape)
+ except:
+ 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])
+
+ h5.flush()
+
+ 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
+ data = numpy.loadtxt(fname)
+
+ 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])
+
+ if len(data.shape)==2:
+ dlist.append(data[:,1].tolist())
+ else:
+ dlist.append(data.tolist())
+
+ self.mca= numpy.array(dlist,dtype=float)
+
+ def __str__(self):
+ ostr = self.params.__str__()
+ ostr += self.data.__str__()
+
+ return ostr
+
+ def Read(self):
+ """
+ Read the data from the file.
+ """
+ try:
+ fid = open(self.filename,"r")
+ except:
+ print("XU.io.SPECTRAFile.Read: cannot open data file %s for reading!" %(self.filename))
+ return None
+
+ col_names = ""
+ col_units = []
+ col_types = ""
+ rec_list = []
+
+ while True:
+ lbuffer = fid.readline()
+ if lbuffer=="": break
+ lbuffer = lbuffer.strip()
+
+ #read the next line if the line starts with a "!"
+ if re_end_section.match(lbuffer): continue
+
+ #select the which section to read
+ if re_comment_section.match(lbuffer):
+ read_mode = 1
+ continue
+
+ if re_parameter_section.match(lbuffer):
+ read_mode = 2
+ continue
+
+ if re_data_section.match(lbuffer):
+ read_mode = 3
+ continue
+
+ #here we decide how to proceed with the data
+ if read_mode == 1:
+ #read the file comments
+ try:
+ (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))
+ continue
+
+ key = key.strip()
+ key = key.replace(' ','') # remove whitespaces to be conform with natural naming
+ # 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))
+
+ try:
+ value = float(value)
+ except:
+ pass
+
+ #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
+ break
+ except:
+ key += "_%i" %(kcnt+2)
+
+ kcnt += 1
+
+
+
+ elif read_mode == 2:
+ #read scan parameters
+ try:
+ (key,value) = lbuffer.split("=")
+ except:
+ 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 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))
+
+ try:
+ value = float(value)
+ except:
+ #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
+ kcnt = 0
+ while True:
+ try:
+ self.params[key] = value
+ #if adding the key/value pair to the dictionary
+ #was successful - leave the loop
+ break
+ except:
+ key += "_%i" %(kcnt+2)
+
+ kcnt += 1
+
+
+ elif read_mode == 3:
+ if re_column.match(lbuffer):
+ try:
+ unit = re_unit.findall(lbuffer)[0]
+ except IndexError:
+ unit = "NONE"
+
+ try:
+ lval = re_obracket.split(lbuffer)[0]
+ rval = re_cbracket.split(lbuffer)[-1]
+ dtype = rval.strip()
+ l = re_wspaces.split(lval)
+ index = int(l[1])
+ name = "".join(l[2:])
+ except IndexError:
+ l = re_wspaces.split(lbuffer)
+ index = int(l[1])
+ dtype = l[-1]
+ name = "".join(l[2:-1])
+
+ #store column definition
+ self.data.append(SPECTRAFileDataColumn(index,name,unit,dtype))
+
+
+ if name in col_names.split(","):
+ name += "%s_1" %name
+
+ col_names += "%s," %name
+ col_types += "%s," %(dtype_map[dtype])
+
+ else:
+ #read data
+ dlist = re_wspaces.split(lbuffer)
+ for i in range(len(dlist)):
+ dlist[i] = float(dlist[i])
+
+ rec_list.append(dlist)
+
+ 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)
+ else:
+ self.data.data = None
+
+class Spectra(object):
+ 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):
+ """
+ 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):
+ self.abs_factors = ff
+
+
+
+ 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.
+
+ required input arguments:
+ h5g ................. HDF5 group object or path
+ rec ................ record array
+ name ............... name of the table in the file
+ desc ............... description of the table in the file
+
+ return value:
+ tab ................. a HDF5 table object
+ """
+
+ #to build the table data types and names must be extracted
+ descr = rec.dtype.descr
+ tab_desc = {}
+ cname_list = []
+
+ for d in descr:
+ tab_desc[d[0]] = tables.Col.from_dtype(numpy.dtype(d[1]))
+ cname_list.append(d[0])
+
+ #create the table object
+ try:
+ 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
+ for i in range(rec.shape[0]):
+ for k in cname_list:
+ tab.row[k] = rec[k][i]
+
+ tab.row.append()
+
+ tab.flush()
+ self.h5_file.flush()
+
+ def spectra2hdf5(self,dir,fname,mcatemp,name="",desc="SPECTRA data"):
+ """
+ Convert SPECTRA scan data to a HDF5 format.
+
+ required input arguments:
+ dir ............... directory where the scan is stored
+ fname ............. name of the SPECTRA data file
+ mcatemp ........... template for the MCA file names
+
+ optional keyword arguments:
+ name .............. optional name under which to save the data
+ if empty the basename of the filename will be used
+ desc .............. optional description of the scan
+ """
+
+ (basename,ext) = os.path.splitext(fname)
+ mcadir = os.path.join(dir,name)
+
+ #evaluate keyword arguments
+ if name == "":
+ sg_name = basename
+ else:
+ sg_name = name
+
+ sg_desc = desc
+
+ #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)
+ if not os.path.exists(fullfname):
+ print("XU.io.spectra.Spectra.spectra2hdf5: data file does not exist!")
+ return None
+
+ #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
+ try:
+ sg = self.h5_file.createGroup(self.h5_group,sg_name,sg_desc)
+ except:
+ print("XU.io.spectra.Spectra.spectra2hdf5: cannot create scan group!")
+ return None
+
+ self.recarray2hdf5(sg,data,"data","SPECTRA tabular data")
+
+ #write attribute data
+ for k in hdr.keys():
+ self.h5_file.setNodeAttr(sg,"MOPOS_"+k,hdr[k])
+
+ if has_mca:
+ 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)
+ c[...] = mca[...]
+
+ self.h5_file.flush()
+
+ return sg
+
+
+ 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.
+
+ 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
+ f ................. filter values along the scan
+
+ optional keyword arguments:
+ ff ................ custome filter factors
+
+ return value:
+ Array with the same shape as mca with the corrected MCA data.
+ """
+
+ 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]
+ elif len(data.shape) == 1:
+ data = data*ff[f]
+
+ return data
+
+def get_spectra_files(dirname):
+ """
+ Return a list of spectra files within a directory.
+
+ required input arguments:
+ dirname .............. name of the directory to search
+
+ return values:
+ list with filenames
+ """
+
+ fnlist = os.listdir(dirname)
+ onlist = []
+
+ for fname in fnlist:
+ (name,ext) = os.path.splitext(fname)
+ if ext == ".fio":
+ onlist.append(fname)
+
+ onlist.sort()
+ return onlist
+
+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
+ nlist = []
+ for fname in flist:
+ (name,ext) = os.path.splitext(fname)
+ name = name.replace(filetemp,"")
+ nlist.append(int(name))
+
+ if sort:
+ nlist.sort()
+
+ dlist = []
+
+ for i in nlist:
+ fname = os.path.join(dirname,filetemp+"%i.fio")
+ fname = fname %(i)
+ d = read_mca(fname)
+ dlist.append(d.tolist())
+
+ return numpy.array(dlist)
+
+
+def read_mca(fname):
+ """
+ Read a single SPECTRA MCA file.
+
+ required input arguments:
+ fname ............... name of the file to read
+
+ return value:
+ data ................ a numpy array witht the MCA data
+ """
+
+ try:
+ fid = open(fname)
+ except:
+ print("XU.io.spectra.read_mca: cannot open file %s!" %fname)
+ return None
+
+ dlist = []
+ hdr_flag = True
+
+ while True:
+ lbuffer = fid.readline()
+
+ if lbuffer == "": break
+ lbuffer = lbuffer.strip()
+ if lbuffer == "%d":
+ hdr_flag = False
+ lbuffer = fid.readline()
+ continue
+
+ if not hdr_flag:
+ dlist.append(float(lbuffer))
+
+ return numpy.array(dlist,dtype=numpy.double)
+
+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)
+ mcalist = []
+
+ for i in fnums:
+ 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)
+
+
+def read_data(fname):
+ """
+ Read a spectra data file (a file with now MCA data).
+
+ required input arguments:
+ fname .................... name of the file to read
+
+ return values: (data,hdr)
+ data .......... numpy record array where the keys are the column names
+ hdr ........... a dictionary with header information
+ """
+
+ try:
+ fid = open(fname,"r")
+ except:
+ 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
+ data = []
+
+ fname = os.path.basename(fname)
+ fname,ext = os.path.splitext(fname)
+ print(fname)
+
+ while True:
+ lbuffer = fid.readline()
+ if lbuffer == "": break
+
+ lbuffer = lbuffer.strip()
+ #check for common break conditions
+ #if the line is a comment skip it
+ if lbuffer[0] == "!": continue
+
+ #remove leading and trailing whitespace symbols
+ lbuffer = lbuffer.strip()
+
+ if lbuffer == "%p":
+ hdr_flag = True
+ continue
+
+ if lbuffer == "%d":
+ hdr_flag = False
+ data_flag = True
+ continue
+
+ if hdr_flag:
+ #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
+ if re_colname.match(lbuffer):
+ l = re_wspaces.split(lbuffer)
+ col_names.append(l[2].replace(fname.upper()+"_",""))
+ else:
+ #read data values
+ dlist = re_wspaces.split(lbuffer)
+ #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)
+
+ return (data,hdr_dict)
+
+
+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
+ from a spectra file by the Save2HDF5 method.
+
+ 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
+ ----------
+ h5f: file object of a HDF5 file opened using pytables
+ 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")
+ 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
+
+ Returns
+ -------
+ [ang1,ang2,...],MAP:
+ angular positions of the center channel of the position
+ sensitive detector (numpy.ndarray 1D) together with all the
+ data values as stored in the data file (includes the
+ intensities e.g. MAP['MCA']).
+ """
+
+ try: matplotlib.__version__
+ except NameError:
+ print("XU.io.spectra.geth5_spectra_map: ERROR: matplotlib functionality not available")
+ return
+
+ if isinstance(h5file,str):
+ try:
+ h5 = tables.openFile(h5file,mode="r")
+ except:
+ print("XU.io.spectra.geth5_spectra_map: cannot open file %s for reading!" %h5file)
+ return True
+
+ else:
+ h5 = h5file
+
+ if "mca" in kwargs:
+ mca = kwargs["mca"]
+ else:
+ mca = "MCA"
+
+ if "samplename" in kwargs:
+ basename = kwargs["samplename"]
+ else:
+ nodename = h5.listNodes(h5.root)[0]._v_name
+ 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))
+
+ if isinstance(scans,(list,tuple)):
+ scanlist = scans
+ else:
+ scanlist = list([scans])
+
+ angles = dict.fromkeys(args)
+ for key in angles.keys():
+ angles[key] = numpy.zeros(0)
+ buf=numpy.zeros(0)
+ MAP = numpy.zeros(0)
+
+ for nr in scanlist:
+ h5scan = h5.getNode(h5.root,basename+"_%05d" %nr)
+ sdata = h5scan.data.read()
+ if 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
+ MAP = numpy.append(MAP, sdtmp)
+
+ #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))
+ 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))
+
+ retval = []
+ for motname in args:
+ #create return values in correct order
+ retval.append(angles[motname])
+
+ if isinstance(h5file,str):
+ h5.close()
+
+ return retval,MAP
+
+
diff --git a/xrayutilities/materials/__init__.py b/xrayutilities/materials/__init__.py
new file mode 100644
index 0000000..055397b
--- /dev/null
+++ b/xrayutilities/materials/__init__.py
@@ -0,0 +1,67 @@
+# 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2010-2011,2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+#import module objects
+
+from .lattice import Atom
+from .lattice import LatticeBase
+from .lattice import Lattice
+from .lattice import CubicLattice
+from .lattice import GeneralPrimitiveLattice
+from .lattice import ZincBlendeLattice
+from .lattice import DiamondLattice
+from .lattice import FCCLattice
+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 RutileLattice
+from .lattice import BaddeleyiteLattice
+from .lattice import WurtziteLattice
+from .lattice import NiAsLattice
+from .lattice import Hexagonal3CLattice
+from .lattice import Hexagonal4HLattice
+from .lattice import Hexagonal6HLattice
+from .lattice import QuartzLattice
+from .lattice import TetragonalIndiumLattice
+from .lattice import TetragonalTinLattice
+from .lattice import TrigonalR3mh
+from .lattice import CubicFm3mBaF2
+from .lattice import CuMnAsLattice
+from .lattice import PerovskiteTypeRhombohedral
+
+from . import elements
+from .material import Alloy
+from .material import CubicAlloy
+from .material import PseudomorphicMaterial
+from .material import Material
+from .material import CubicElasticTensor
+
+from .predefined_materials import *
+
+from .database import DataBase
+from .database import init_material_db
+from .database import add_f0_from_intertab
+from .database import add_f0_from_xop
+from .database import add_f1f2_from_henkedb
+from .database import add_f1f2_from_kissel
+from .database import add_mass_from_NIST
+from .database import add_f1f2_from_ascii_file
+
+from .cif import CIFFile
diff --git a/xrayutilities/materials/_create_database.py b/xrayutilities/materials/_create_database.py
new file mode 100644
index 0000000..04422c0
--- /dev/null
+++ b/xrayutilities/materials/_create_database.py
@@ -0,0 +1,40 @@
+# 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.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_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')
+
+dbf.Close()
diff --git a/xrayutilities/materials/_create_database_alt.py b/xrayutilities/materials/_create_database_alt.py
new file mode 100644
index 0000000..4bee142
--- /dev/null
+++ b/xrayutilities/materials/_create_database_alt.py
@@ -0,0 +1,37 @@
+# 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
new file mode 100644
index 0000000..022390e
--- /dev/null
+++ b/xrayutilities/materials/cif.py
@@ -0,0 +1,227 @@
+# 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) 2010,2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import re
+import numpy
+import shlex
+
+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_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")
+
+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
+ """
+ def __init__(self,filename):
+ """
+ initialization of the CIFFile class
+
+ Parameter
+ ---------
+ filename: filename of the CIF file
+ """
+ self.filename = filename
+ self.digits = 3 # number of digits used to check if position is unique
+
+ try:
+ self.fid = open(self.filename,"r")
+ except:
+ raise IOError("cannot open CIF file %s" %self.filename)
+
+ self.Parse()
+
+ self.SymStruct()
+
+ def __del__(self):
+ """
+ class destructor which closes open files
+ """
+ if not self.fid == None:
+ self.fid.close()
+
+ def Parse(self):
+ """
+ function to parse a CIF file. The function reads the
+ space group symmetry operations and the basic atom positions
+ as well as the lattice constants and unit cell angles
+ """
+
+ self.symops = []
+ self.atoms = []
+ 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
+ loop_start = False
+ symop_loop = False
+ atom_loop = False
+
+ def floatconv(string):
+ """
+ helper function to convert string with possible error
+ given in brackets to float
+ """
+ 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
+ loop_start = True
+ loop_labels = []
+ symop_loop = False
+ atom_loop = False
+ elif re_labelline.match(line):
+ if re_cell_a.match(line):
+ self.lattice_const[0] = floatconv(line.split()[1])
+ elif re_cell_b.match(line):
+ self.lattice_const[1] = floatconv(line.split()[1])
+ elif re_cell_c.match(line):
+ self.lattice_const[2] = floatconv(line.split()[1])
+ elif re_cell_alpha.match(line):
+ self.lattice_angles[0] = floatconv(line.split()[1])
+ elif re_cell_beta.match(line):
+ self.lattice_angles[1] = floatconv(line.split()[1])
+ elif re_cell_gamma.match(line):
+ 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
+ symop_loop = True
+ loop_start = False
+ symop_idx = len(loop_labels)-1
+ elif re_atom.match(line): # start of atom position loop
+ atom_loop = True
+ alab_idx = len(loop_labels)-1
+ elif re_atomx.match(line):
+ ax_idx = len(loop_labels)-1
+ elif re_atomy.match(line):
+ ay_idx = len(loop_labels)-1
+ elif re_atomz.match(line):
+ az_idx = len(loop_labels)-1
+ loop_start=False
+
+ elif re_emptyline.match(line):
+ continue
+ 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
+ self.symops.append(opstr)
+ 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))
+
+ def SymStruct(self):
+ """
+ function to obtain the list of different atom positions
+ in the unit cell for the different types of atoms. The data
+ are obtained from the data parsed from the CIF file.
+ """
+
+ self.unique_positions = []
+ for a in self.atoms:
+ unique_pos = []
+ 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)
+ for symop in self.symops:
+ exec("pos = numpy.array("+ symop+ ")")
+ # check that position is within unit cell
+ 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():
+ unique = False
+ if unique:
+ unique_pos.append(pos)
+ exec("element = elements."+el)
+ self.unique_positions.append((element, unique_pos))
+
+ def Lattice(self):
+ """
+ returns a lattice object with the structure from the CIF file
+ """
+
+ lb = LatticeBase()
+ for atom in self.unique_positions:
+ element = atom[0]
+ for pos in atom[1]:
+ lb.append(element,pos)
+
+ #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]))
+ sa = numpy.sin(numpy.radians(self.lattice_angles[0]))
+ 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)
+ # create lattice
+ l = Lattice(a1,a2,a3,base=lb)
+
+ return l
+
+ def __str__(self):
+ """
+ returns a string with positions and names of the atoms
+ """
+ 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 += "Unique atom positions in unit cell\n"
+ for atom in self.unique_positions:
+ ostr += atom[0].name + " (%d): \n" %atom[0].num
+ for pos in atom[1]:
+ ostr += str(numpy.round(pos,self.digits)) + "\n"
+ return ostr
diff --git a/xrayutilities/materials/data/Al2O3.cif b/xrayutilities/materials/data/Al2O3.cif
new file mode 100644
index 0000000..10be75b
--- /dev/null
+++ b/xrayutilities/materials/data/Al2O3.cif
@@ -0,0 +1,83 @@
+data_global
+_chemical_name_mineral 'Corundum'
+loop_
+_publ_author_name
+'Lewis J'
+'Schwarzenbach D'
+'Flack H D'
+_journal_name_full 'Acta Crystallographica, Section A'
+_journal_volume 38
+_journal_year 1982
+_journal_page_first 733
+_journal_page_last 739
+_publ_section_title
+;
+ Electric field gradients and charge density in corundum alpha-Al2O3
+;
+_database_code_amcsd 0009325
+_chemical_formula_sum 'Al2 O3'
+_cell_length_a 4.7602
+_cell_length_b 4.7602
+_cell_length_c 12.9933
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 120
+_cell_volume 254.977
+_exptl_crystal_density_diffrn 3.984
+_symmetry_space_group_name_H-M 'R -3 c'
+loop_
+_space_group_symop_operation_xyz
+ 'x,y,z'
+ '2/3+x,1/3+y,1/3+z'
+ '1/3+x,2/3+y,2/3+z'
+ 'x,x-y,1/2+z'
+ '2/3+x,1/3+x-y,5/6+z'
+ '1/3+x,2/3+x-y,1/6+z'
+ 'y,x,1/2-z'
+ '2/3+y,1/3+x,5/6-z'
+ '1/3+y,2/3+x,1/6-z'
+ '-x+y,y,1/2+z'
+ '2/3-x+y,1/3+y,5/6+z'
+ '1/3-x+y,2/3+y,1/6+z'
+ '-x,-x+y,1/2-z'
+ '2/3-x,1/3-x+y,5/6-z'
+ '1/3-x,2/3-x+y,1/6-z'
+ '-y,-x,1/2+z'
+ '2/3-y,1/3-x,5/6+z'
+ '1/3-y,2/3-x,1/6+z'
+ 'x-y,-y,1/2-z'
+ '2/3+x-y,1/3-y,5/6-z'
+ '1/3+x-y,2/3-y,1/6-z'
+ 'y,-x+y,-z'
+ '2/3+y,1/3-x+y,1/3-z'
+ '1/3+y,2/3-x+y,2/3-z'
+ '-x+y,-x,z'
+ '2/3-x+y,1/3-x,1/3+z'
+ '1/3-x+y,2/3-x,2/3+z'
+ '-x,-y,-z'
+ '2/3-x,1/3-y,1/3-z'
+ '1/3-x,2/3-y,2/3-z'
+ '-y,x-y,z'
+ '2/3-y,1/3+x-y,1/3+z'
+ '1/3-y,2/3+x-y,2/3+z'
+ 'x-y,x,-z'
+ '2/3+x-y,1/3+x,1/3-z'
+ '1/3+x-y,2/3+x,2/3-z'
+loop_
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+Al 0.00000 0.00000 0.35216
+O 0.30624 0.00000 0.25000
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+Al 0.00279 0.00279 0.00296 0.00140 0.00000 0.00000
+O 0.00327 0.00341 0.00365 0.00163 0.00047 0.00094
+
diff --git a/xrayutilities/materials/data/elements.db b/xrayutilities/materials/data/elements.db
new file mode 100644
index 0000000..63ee64d
Binary files /dev/null and b/xrayutilities/materials/data/elements.db differ
diff --git a/xrayutilities/materials/data/elements_alt.db b/xrayutilities/materials/data/elements_alt.db
new file mode 100644
index 0000000..e95dba7
Binary files /dev/null and b/xrayutilities/materials/data/elements_alt.db differ
diff --git a/xrayutilities/materials/database.py b/xrayutilities/materials/database.py
new file mode 100644
index 0000000..99ebedc
--- /dev/null
+++ b/xrayutilities/materials/database.py
@@ -0,0 +1,726 @@
+# 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2010,2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+module to handle access to the optical parameters database
+"""
+
+import tables
+import numpy
+import scipy.interpolate
+import scipy.constants
+import re
+
+
+class DataBase(object):
+ 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.f0_params = None
+ self.f1_en = None
+ self.f1 = None
+ self.f2_en = None
+ self.f2 = None
+
+ def Create(self,dbname,dbdesc):
+ """
+ Creates a new database. If the database file already exists
+ its content is delete.
+
+ required input arguments:
+ 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")
+ return None
+
+ #tryp to open the database file
+ try:
+ self.h5file = tables.openFile(self.fname,mode="w")
+ except:
+ 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)
+
+
+ def Open(self,mode="r"):
+ """
+ Open an existing database file.
+ """
+ if self.h5file!=None:
+ print("database already opened - close first to open new database!")
+ return None
+
+ try:
+ self.h5file = tables.openFile(self.fname,mode=mode)
+ except:
+ print("cannot open database file %s!" %(self.fname))
+ return None
+
+ def Close(self):
+ """
+ Close an opend database file.
+ """
+ if self.h5file == None:
+ print("no database file opened!")
+ return None
+
+ self.h5file.close()
+ self.h5file = None
+
+ def CreateMaterial(self,name,description):
+ """
+ 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
+ """
+ if self.h5file == 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
+ print("material node already exists")
+ return None
+ except:
+ pass
+
+ g = self.h5file.createGroup("/",name,title=description)
+
+ 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):
+ 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):
+ """
+ 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
+ """
+ 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!")
+
+ try:
+ 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
+ self.h5file.flush()
+
+ 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
+ """
+ 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):
+ f1d = f1.astype(numpy.float32)
+ else:
+ raise TypeError("f1 values must be a list or a numpy array!")
+
+ a = tables.Float32Atom()
+
+ try:
+ self.h5file.removeNode(self.h5group,"en_f1")
+ except:
+ pass
+
+ try:
+ 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
+ self.h5file.flush()
+
+ c = self.h5file.createCArray(self.h5group,"f1",a,f1d.shape,"f1 data")
+ c[...] = f1d
+ self.h5file.flush()
+
+ 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
+ """
+ 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):
+ f2d = f2.astype(numpy.float32)
+ else:
+ raise TypeError("f2 values must be a list or a numpy array!")
+
+ a = tables.Float32Atom()
+
+ try:
+ self.h5file.removeNode(self.h5group,"en_f2")
+ except:
+ pass
+
+ try:
+ 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
+ self.h5file.flush()
+
+ c = self.h5file.createCArray(self.h5group,"f2",a,f2d.shape,"f2 data")
+ c[...] = f2d
+ self.h5file.flush()
+
+ 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.
+
+ requiered input arguments:
+ name ............... string with the name of the material
+ """
+ try:
+ 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
+ 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):
+ """
+ Obtain the f0 scattering factor component for a particular
+ momentum transfer q.
+
+ required input argument:
+ q ......... single float value or numpy array
+ """
+ #get parameters
+ f0_params = self.f0_params.read()
+ c = f0_params[0]
+ k = q/(4.*numpy.pi)
+ f0 = 0.
+
+ 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)
+
+ return f0+c
+
+ def GetF1(self,en):
+ """
+ Return the second, energy dependent, real part of the scattering
+ factor for a certain energy en.
+
+ required input arguments:
+ en ............. float or numpy array with the energy
+ """
+ #check if energy is coverd by database data
+ endb = self.f1_en.read()
+ f1db = self.f1.read()
+
+ if1 = scipy.interpolate.interp1d(endb,f1db,kind=1)
+ f1 = if1(en)
+
+ return f1
+
+ def GetF2(self,en):
+ """
+ Return the imaginary part of the scattering
+ factor for a certain energy en.
+
+ required input arguments:
+ en ............. float or numpy array with the energy
+ """
+ #check if energy is coverd by database data
+ endb = self.f2_en.read()
+ f2db = self.f2.read()
+
+ 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):
+ """
+ Read f0 data from international tables of crystallography and add
+ it to the database.
+ """
+
+ #parse the inter. tab. file
+ try:
+ itf = open(itabfile,"r")
+ except:
+ print("cannot open f0 database file")
+ return None
+
+ #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
+ lb = lb.strip()
+
+ if elementstr.match(lb):
+ #found new element
+ lb = multiblank.split(lb)
+ ename = lb[2]
+ #check if this is not some funny isotope
+
+ if invalidelem.findall(ename)==[]:
+ print("set element %s" %ename)
+ db.SetMaterial(ename)
+ #make one dummy read
+ itf.readline()
+ itf.readline()
+ #read fit parameters
+ lb = itf.readline()
+ lb = lb.strip()
+ lb = multiblank.split(lb)
+ a1 = float(lb[0])
+ a2 = float(lb[1])
+ a3 = float(lb[2])
+ a4 = float(lb[3])
+ 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])
+
+
+ itf.close()
+
+def add_f0_from_xop(db,xopfile):
+ """
+ Read f0 data from f0_xop.dat and add
+ it to the database.
+ """
+
+ #parse the xop file
+ try:
+ xop = open(xopfile,"r")
+ except:
+ print("cannot open f0 database file")
+ return None
+
+ #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
+ lb = lb.strip()
+
+ if elementstr.match(lb):
+ #found new element
+ lb = multiblank.split(lb)
+ ename = lb[2]
+ #check if this is not some funny isotope
+
+ if invalidelem.findall(ename)==[]:
+ print("set element %s" %ename)
+ db.SetMaterial(ename)
+ #make nine dummy reads
+ xop.readline()
+ xop.readline()
+ xop.readline()
+ xop.readline()
+ xop.readline()
+ xop.readline()
+ xop.readline()
+ xop.readline()
+ xop.readline()
+ #read fit parameters
+ lb = xop.readline()
+ lb = lb.strip()
+ lb = multiblank.split(lb)
+ a1 = float(lb[0])
+ a2 = float(lb[1])
+ a3 = float(lb[2])
+ a4 = float(lb[3])
+ a5 = float(lb[4])
+ 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])
+
+ xop.close()
+
+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
+ try:
+ hf = open(henkefile,"r")
+ except:
+ print("cannot open f1f2 database file")
+ return None
+
+ #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
+ lb = lb.strip()
+
+ if elementstr.match(lb):
+ #found new element
+ lb = multiblank.split(lb)
+ enum = lb[1]
+ ename = lb[2]
+ #check if this is not some funny isotope
+
+ if invalidelem.findall(ename)==[]:
+ print("set element %s"%ename)
+ db.SetMaterial(ename)
+ #make one dummy read
+ for i in range(5): hf.readline()
+
+ #read data
+ en_list = []
+ f1_list = []
+ f2_list = []
+ while True:
+ lb = hf.readline()
+ 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
+ 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)
+ break
+
+ hf.close()
+
+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
+ try:
+ kf = open(kisselfile,"r")
+ except:
+ print("cannot open f1f2 database file")
+ return None
+
+ #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
+ lb = lb.strip()
+
+ if elementstr.match(lb):
+ #found new element
+ lb = multiblank.split(lb)
+ enum = lb[1]
+ ename = lb[2]
+ #check if this is not some funny isotope
+
+ if invalidelem.findall(ename)==[]:
+ print("set element %s"%ename)
+ db.SetMaterial(ename)
+ #make 28 dummy reads
+ for i in range(28): kf.readline()
+
+ #read data
+ en_list = []
+ f1_list = []
+ f2_list = []
+ while True:
+ lb = kf.readline()
+ 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
+ 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)
+ break
+ except:
+ print(lb)
+ break
+
+ kf.close()
+
+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.
+ """
+
+ #parse the f1f2 file
+ try:
+ af = numpy.loadtxt(asciifile)
+ except:
+ print("cannot open f1f2 database file")
+ return None
+ db.SetMaterial(element)
+
+ en = af[:,0]
+ f1 = af[:,1]
+ f2 = af[:,2]
+ db.SetF1(en,f1)
+ db.SetF2(en,f2)
+
+
+def add_mass_from_NIST(db,nistfile):
+ """
+ Read atoms standard mass and save it to the database.
+ """
+
+ #parse the nist file
+ try:
+ nf = open(nistfile,"r")
+ except:
+ print("cannot open NIST data file")
+ return None
+
+ #some regular expressions
+ commentline = re.compile(r"^#")
+ isotope = re.compile(r"^Atomic Number =")
+ standardw = re.compile(r"^Standard Atomic Weight")
+ number = re.compile(r"[0-9.]+")
+ multiblank = re.compile(r"\s+")
+
+ while True:
+ lb = nf.readline()
+ if lb == "": break
+ lb = lb.strip()
+
+ if isotope.match(lb):
+ #found new element
+ lb = multiblank.split(lb)
+ enum = int(lb[-1])
+ lb = nf.readline()
+ lb = lb.strip()
+ lb = multiblank.split(lb)
+ ename = lb[-1]
+
+ print("set element %s"%ename)
+ db.SetMaterial(ename)
+
+ #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)
+ break
+ except:
+ print(lb)
+ break
+
+ nf.close()
diff --git a/xrayutilities/materials/elements.py b/xrayutilities/materials/elements.py
new file mode 100644
index 0000000..67dbb99
--- /dev/null
+++ b/xrayutilities/materials/elements.py
@@ -0,0 +1,112 @@
+# 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2010 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+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)
diff --git a/xrayutilities/materials/lattice.py b/xrayutilities/materials/lattice.py
new file mode 100644
index 0000000..628fc53
--- /dev/null
+++ b/xrayutilities/materials/lattice.py
@@ -0,0 +1,810 @@
+# 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2010 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+module handling crystal lattice structures
+"""
+
+import numpy
+from numpy.linalg import norm
+import atexit
+import os.path
+
+from . import __path__
+from . import database
+from .. import math
+from .. import config
+from .. import utilities
+from ..exception import InputError
+
+_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):
+ self.name = name
+ self.num = num
+ _db.SetMaterial(self.name)
+ self.weight = _db.weight
+
+ 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)
+ for i in range(len(q)):
+ d[i] = _db.GetF0(q[i])
+
+ return d
+ else:
+ return _db.GetF0(q)
+
+ 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)
+ for i in range(len(en)):
+ d[i] = _db.GetF1(utilities.energy(en[i]))
+
+ return d
+ else:
+ return _db.GetF1(utilities.energy(en))
+
+ 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)
+ for i in range(len(en)):
+ d[i] = _db.GetF2(utilities.energy(en[i]))
+
+ return d
+ else:
+ return _db.GetF2(utilities.energy(en))
+
+ 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
+
+ Returns
+ -------
+ f (float)
+ """
+ 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
+ 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.
+ """
+ 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
+
+ Parameter
+ ---------
+ 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)
+ """
+ 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):
+ pos = pos
+ else:
+ raise TypeError("Atom position must be array or list!")
+
+ 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!")
+
+ 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")
+
+ 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)
+
+ 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
+ """
+ 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):
+ 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):
+ 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")
+ else:
+ self.base = base
+ else:
+ self.base = None
+
+ m = numpy.transpose(numpy.array([self.a1,self.a2,self.a3]))
+ self.transform = math.Transform(m)
+
+ def ApplyStrain(self,eps):
+ """
+ Applies a certain strain on a lattice. The result is a change
+ in the base vectors.
+
+ requiered input arguments:
+ eps .............. a 3x3 matrix independent strain components
+ """
+
+ if isinstance(eps,list):
+ eps = numpy.array(eps,dtype=numpy.double)
+
+ u1 = (eps*self.a1[numpy.newaxis,:]).sum(axis=1)
+ self.a1 = self.a1 + u1
+ u2 = (eps*self.a2[numpy.newaxis,:]).sum(axis=1)
+ self.a2 = self.a2 + u2
+ 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)
+
+ 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))
+ return V
+
+ def GetPoint(self,*args):
+ """
+ determine lattice points with indices given in the argument
+
+ Examples
+ --------
+ >>> xu.materials.Si.lattice.GetPoint(0,0,4)
+ array([ 0. , 0. , 21.72416])
+
+ or
+
+ >>> xu.materials.Si.lattice.GetPoint((1,1,1))
+ array([ 5.43104, 5.43104, 5.43104])
+ """
+ if len(args)<3:
+ args = args[0]
+ 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))
+
+ if self.base:
+ ostr += "Lattice base:\n"
+ ostr += self.base.__str__()
+
+ return ostr
+
+#some idiom functions to simplify lattice creation
+
+def CubicLattice(a):
+ """
+ Returns a Lattice object representing a simple cubic lattice.
+
+ required input arguments:
+ a ................ lattice parameter
+
+ return value:
+ an instance of Lattice class
+ """
+
+ return Lattice([a,0,0],[0,a,0],[0,0,a])
+
+
+def GeneralPrimitiveLattice(a,b,c,alpha,beta,gamma):
+
+ #create lattice vectors
+ ca = numpy.cos(numpy.radians(alpha))
+ cb = numpy.cos(numpy.radians(beta))
+ cg = numpy.cos(numpy.radians(gamma))
+ sa = numpy.sin(numpy.radians(alpha))
+ 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)
+
+ return l
+
+#some lattice related functions
+
+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)
+
+ return l
+
+def DiamondLattice(aa,a):
+ # Diamond is ZincBlende with two times the same atom
+ return ZincBlendeLattice(aa,aa,a)
+
+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])
+
+ #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
+ lb = LatticeBase()
+ 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]
+
+ l = Lattice(a1,a2,a3,base=lb)
+
+ return l
+
+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])
+
+ #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 BCTLattice(aa,a,c):
+ # body centered tetragonal lattice
+ #create lattice base
+ lb = LatticeBase()
+ 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]
+
+ 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
+ if config.VERBOSITY >= config.INFO_LOW:
+ 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])
+
+ #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)
+
+ return l
+
+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(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
+
+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])
+
+ #create lattice vectors
+ a1 = [a,0.,0.]
+ a2 = [0.,a,0.]
+ a3 = [0.,0.,c]
+
+ 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
+ # 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)
+
+ return l
+
+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(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)
+
+ return l
+
+
+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(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)
+
+ 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
+ # 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)
+
+ 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
+ # 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)
+
+ return l
+
+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])
+
+ #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
+ 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(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)
+
+ return l
+
+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
+ ca = numpy.cos(numpy.radians(90))
+ cb = numpy.cos(numpy.radians(90))
+ cg = numpy.cos(numpy.radians(120))
+ sa = numpy.sin(numpy.radians(90))
+ 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)
+
+ 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)
+ lb = LatticeBase()
+ 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]
+
+ l = Lattice(a1,a2,a3,base=lb)
+
+ return l
+
+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])
+
+ #create lattice vectors
+ a1 = [a,0,0]
+ a2 = [0,a,0]
+ a3 = [0,0,c]
+
+ l = Lattice(a1,a2,a3,base=lb)
+
+ return l
+
+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,[0.728,0.029,0.361])
+ 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])
+
+ #create lattice vectors
+ a1 = [a,0,0]
+ a2 = [0,b,0]
+ a3 = [0,0,c]
+
+ l = Lattice(a1,a2,a3,base=lb)
+
+ return l
+
+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)
+
+ 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
+ # 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])
+
+ #create lattice vectors
+ a1 = [a,0,0]
+ a2 = [0,b,0]
+ a3 = [0,0,c]
+
+ l = Lattice(a1,a2,a3,base=lb)
+
+ return l
+
+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])
+
+ ca = numpy.cos(numpy.radians(ang))
+ cb = numpy.cos(numpy.radians(ang))
+ cg = numpy.cos(numpy.radians(ang))
+ sa = numpy.sin(numpy.radians(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)
+
+ return l
+
+
+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
+ ca = numpy.cos(numpy.radians(ang))
+ cb = numpy.cos(numpy.radians(ang))
+ cg = numpy.cos(numpy.radians(ang))
+ sa = numpy.sin(numpy.radians(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)
+
+ return l
diff --git a/xrayutilities/materials/material.py b/xrayutilities/materials/material.py
new file mode 100644
index 0000000..d58fbde
--- /dev/null
+++ b/xrayutilities/materials/material.py
@@ -0,0 +1,1102 @@
+# 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+# Copyright (C) 2012 Tanja Etzelstorfer <tanja.etzelstorfer at jku.at>
+
+"""
+class module implements a certain material
+"""
+
+import copy
+import numpy
+import scipy.optimize
+import warnings
+
+from . import lattice
+from . import elements
+from .. import math
+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]}
+
+def index_map_ijkl2ij(i,j):
+ return map_ijkl2ij["%i%i" %(i,j)]
+
+def index_map_ij2ijkl(ij):
+ return map_ij2ijkl["%i" %ij]
+
+
+def Cij2Cijkl(cij):
+ """
+ Converts the elastic constants matrix (tensor of rank 2) to
+ the full rank 4 cijkl tensor.
+
+ required input arguments:
+ cij ................ (6,6) cij matrix as a numpy array
+
+ return value:
+ 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]
+ return cijkl
+
+def Cijkl2Cij(cijkl):
+ """
+ Converts the full rank 4 tensor of the elastic constants to
+ the (6,6) matrix of elastic constants.
+
+ required input arguments:
+ cijkl .............. (3,3,3,3) cijkl tensor as numpy array
+
+ return value:
+ cij ................ (6,6) cij matrix as a numpy array
+ """
+
+ #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):
+ ij = index_map_ij2ijkl(i)
+ kl = index_map_ij2ijkl(j)
+ m[i,j] = cijkl[ij[0],ij[1],kl[0],kl[1]]
+
+ 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):
+ self.cij = cij
+ else:
+ raise TypeError("Elastic constants must be a list or numpy array!")
+
+ self.name = name
+ self.lattice = lat
+ self.rlattice = lat.ReciprocalLattice()
+ self.cijkl = Cij2Cijkl(self.cij)
+ self.transform = None
+ if numpy.isscalar(thetaDebye):
+ self.thetaDebye = float(thetaDebye)
+ else:
+ self.thetaDebye = thetaDebye
+
+
+ def __getattr__(self,name):
+ if name.startswith("c"):
+ index = name[1:]
+ if len(index)>2:
+ raise AttributeError("Cij indices must be between 1 and 6")
+
+ i=int(index[0])
+ j=int(index[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:
+ cij = Cijkl2Cij(self.transform(Cij2Cijkl(self.cij)))
+ else:
+ cij = self.cij
+
+ return cij[i-1,j-1]
+
+ def _getmu(self):
+ return self.cij[3,3]
+
+ def _getlam(self):
+ return self.cij[0,1]
+
+ def _getnu(self):
+ return self.lam/2./(self.mu+self.lam)
+
+ def _geta1(self):
+ return self.lattice.a1
+
+ def _geta2(self):
+ return self.lattice.a2
+
+ def _geta3(self):
+ return self.lattice.a3
+
+ def _getb1(self):
+ return self.rlattice.a1
+
+ def _getb2(self):
+ return self.rlattice.a2
+
+ def _getb3(self):
+ return self.rlattice.a3
+
+ def _get_matrixB(self):
+ return self.rlattice.transform.matrix
+
+ mu = property(_getmu)
+ lam = property(_getlam)
+ nu = property(_getnu)
+ a1 = property(_geta1)
+ a2 = property(_geta2)
+ a3 = property(_geta3)
+ b1 = property(_getb1)
+ b2 = property(_getb2)
+ b3 = property(_getb3)
+ B = property(_get_matrixB)
+
+ def Q(self,*hkl):
+ """
+ Return the Q-space position for a certain material.
+
+ required input arguments:
+ hkl ............. list or numpy array with the Miller indices
+ ( or Q(h,k,l) is also possible)
+
+ """
+ if len(hkl)<3:
+ hkl = hkl[0]
+ if len(hkl)<3:
+ raise InputError("need 3 indices for the lattice point")
+
+ p = self.rlattice.GetPoint(hkl[0],hkl[1],hkl[2])
+
+ return p
+
+ 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
+
+ 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)
+
+ if en=="config":
+ en = utilities.energy(config.ENERGY)
+
+ lam = utilities.lam2en(en)
+ delta = 0.
+
+ for atpos in self.lattice.base:
+ at = atpos[0]
+ delta += numpy.real(at.f(0.,en))
+
+ delta *= r_e/(2*numpy.pi)*lam**2/self.lattice.UnitCellVolume()
+ return delta
+
+ 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
+
+ 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":
+ en = utilities.energy(config.ENERGY)
+
+ lam = utilities.lam2en(en)
+ beta = 0.
+
+ for atpos in self.lattice.base:
+ at = atpos[0]
+ beta += numpy.imag(at.f(0.,en))
+
+ beta *= r_e/(2*numpy.pi)*lam**2/self.lattice.UnitCellVolume()
+ return beta
+
+ def chih(self,q,en="config",temp=0,polarization='S'):
+ """
+ calculates the complex polarizability of a material for a certain
+ momentum transfer and energy
+
+ Parameter
+ ---------
+ q: momentum transfer in (1/A)
+ 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
+
+ Returns
+ -------
+ (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):
+ pass
+ else:
+ raise TypeError("q must be a list or numpy array!")
+
+ if en=="config":
+ en = utilities.energy(config.ENERGY)
+
+ if self.lattice.base==None:
+ return (0,0)
+
+ #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)
+ m = 0.
+ 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)
+ 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)
+ 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
+ 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"):
+ """
+ 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))
+
+ 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
+
+ Returns
+ -------
+ n (complex)
+ """
+ n = 1. - self.delta(en) + 1.j*self.beta(en)
+ return n
+
+ 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
+ deg: return angle in degree if True otherwise radians (default:True)
+
+ Returns
+ -------
+ Angle of total external reflection
+
+ """
+ rn = 1. - self.delta(en)
+
+ alphac = numpy.arccos(rn)
+ if deg:
+ alphac = numpy.degrees(alphac)
+
+ return alphac
+
+ 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
+
+ Returns
+ -------
+ deltaTheta: peak shift in degree
+ """
+
+ 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))))
+ return dth
+
+ def __str__(self):
+ 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 += "Lattice:\n"
+ ostr += self.lattice.__str__()
+ ostr += "Reciprocal lattice:\n"
+ ostr += self.rlattice.__str__()
+
+ return ostr
+
+ def StructureFactor(self,q,en="config",temp=0):
+ """
+ caluclates the structure factor of a material
+ for a certain momentum transfer and energy
+ at a certain temperature of the material
+
+ Parameter
+ ---------
+ 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
+ temp: temperature used for Debye-Waller-factor calculation
+
+ Returns
+ -------
+ the complex structure factor
+ """
+
+ 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":
+ en = utilities.energy(config.ENERGY)
+
+ if self.lattice.base==None: return 1.
+
+ #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)
+ m = 0.
+ 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)
+ 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)
+ 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
+ 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
+
+ return s
+
+ def StructureFactorForEnergy(self,q0,en,temp=0):
+ """
+ caluclates the structure factor of a material
+ for a certain momentum transfer and a bunch of energies
+
+ Parameter
+ ---------
+ q0: vectorial momentum transfer (vectors as list,tuple
+ or numpy array are valid)
+ en: list, tuple or array of energy values in eV
+ temp: temperature used for Debye-Waller-factor calculation
+
+ Returns
+ -------
+ complex valued structure factor array
+ """
+ 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):
+ pass
+ else:
+ raise TypeError("Energy data must be provided as a list or numpy array!")
+
+ if self.lattice.base==None: return numpy.ones(len(en))
+
+ #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)
+ m = 0.
+ 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)
+ if config.VERBOSITY >= config.DEBUG:
+ 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
+ atoms = []
+ f = []
+ types = []
+ for at in self.lattice.base:
+ try:
+ idx = atoms.index(at[0])
+ types.append(idx)
+ except ValueError:
+ #add atom type to list and calculate the scattering factor
+ types.append(len(atoms))
+ f.append( at[0].f(qnorm,en) )
+ atoms.append(at[0])
+
+ 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)
+ r = self.lattice.GetPoint(p)
+ s += f[types[i]]*o*dwf*numpy.exp(-1.j*math.VecDot(q,r))
+
+ return s
+
+ 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
+
+ Parameter
+ ---------
+ q: vectorial momentum transfers;
+ 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
+ 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):
+ 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))
+ qnorm = numpy.zeros(len(q))
+ for j in range(len(q)):
+ qnorm[j] = numpy.linalg.norm(q[j])
+
+ if en0=="config":
+ en0 = utilities.energy(config.ENERGY)
+
+ if self.lattice.base==None: return numpy.ones(len(q))
+
+ #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)
+ m = 0.
+ 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)
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.materials.StructureFactor: DWF = exp(-W*q**2) W= %g"%exponentf)
+ else:
+ exponentf = 1.0
+
+ # create list of different atoms and buffer the scattering factors
+ atoms = []
+ f = []
+ types = []
+ for at in self.lattice.base:
+ try:
+ idx = atoms.index(at[0])
+ types.append(idx)
+ except ValueError:
+ #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)) )
+ atoms.append(at[0])
+
+ s = 0.+0.j
+ for i in range(len(self.lattice.base)):
+ a,p,o,b = self.lattice.base[i]
+
+ if temp!=0 and self.thetaDebye:
+ dwf = numpy.exp(-exponentf*qnorm**2)
+ else:
+ 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
+
+ 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.
+
+ def ApplyStrain(self,strain,**keyargs):
+ #let strain act on the base vectors
+ self.lattice.ApplyStrain(strain)
+ #recalculate the reciprocal lattice
+ self.rlattice = self.lattice.ReciprocalLattice()
+
+ def GetMismatch(self,mat):
+ """
+ Calculate the mismatch strain between the material and a second
+ material
+ """
+ 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)
+
+ 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
+ """
+
+ 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)))
+
+ tmp_data = []
+
+ for i in range(len(self.lattice.base)):
+ at1 = self.lattice.base[i]
+ 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()
+
+ 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:
+ self._dis_hist[-1] += 1
+ else:
+ self._distances.append(dis)
+ self._dis_hist.append(1)
+
+ # create return value
+ ret = []
+ for i in range(len(self._distances)):
+ ret.append((self._distances[i],self._dis_hist[i]))
+
+ return ret
+
+
+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
+
+ 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
+
+ return m
+
+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
+
+ Parameter
+ ---------
+ c11,c12,c13,c33,c44: independent components of the elastic tensor of
+ a hexagonal material
+
+ Returns
+ -------
+ 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
+
+ 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"):
+ """
+ general material with primitive unit cell but possibility for different
+ a,b,c and alpha,beta,gamma
+
+ Parameters
+ ----------
+ a,b,c unit cell extenstions (Angstrom)
+ alpha angle between unit cell vectors b,c
+ beta angle between unit cell vectors a,c
+ gamma angle between unit cell vectors a,b
+
+ returns a Material object with the specified properties
+ """
+ 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)
+ self.matA = matA
+ self.matB = matB
+ self.xb = 0
+ self._setxb(x)
+
+ def lattice_const_AB(self, latA, latB, x):
+ """
+ method to set the composition of the Alloy.
+ x is the atomic fraction of the component B
+ """
+ return (latB-latA)*x + latA
+
+ def _getxb(self):
+ return self.xb
+
+ 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.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
+
+ x = property(_getxb,_setxb)
+
+ def RelaxationTriangle(self,hkl,sub,exp):
+ """
+ function which returns the relaxation trianlge for a
+ Alloy of given composition. Reciprocal space coordinates are
+ calculated using the user-supplied experimental class
+
+ 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
+
+ Returns
+ -------
+ 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)
+ 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):
+ asub = numpy.linalg.norm(sub.lattice.a1)
+ elif isinstance(sub,float):
+ asub = sub
+ else:
+ 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")
+
+ # 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)
+
+ 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))
+
+ # 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)) )
+
+ 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)
+
+ 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 ContentBsym(self,q_perp,hkl,inpr,asub,relax):
+ """
+ function that determines the content of B
+ in the alloy from the reciprocal space position
+ of a symetric peak. As an additional input the substrates
+ lattice parameter and the degree of relaxation must be given
+
+ Parameter
+ ---------
+ 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
+ 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
+
+ """
+
+ # check input parameters
+ if isinstance(q_perp,numpy.ScalarType) 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)
+ 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)
+ else:
+ raise TypeError("Third argument (inpr) must be of type list, tuple or numpy.ndarray")
+ if isinstance(asub,numpy.ScalarType) 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):
+ 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))
+ 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))
+
+ # 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)
+ 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)
+
+ # 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?!
+
+ if config.VERBOSITY >= config.DEBUG:
+ 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]))
+
+ equation = lambda x: (aperp-abulk_perp(x)) + (ainp(x) - abulk_perp(x))*frac(x)
+
+ x = scipy.optimize.brentq(equation,-0.1,1.1)
+
+ return x
+
+ def ContentBasym(self,q_inp,q_perp,hkl,sur):
+ """
+ function that determines the content of B
+ in the alloy from the reciprocal space position
+ of an asymmetric peak and also sets the content
+ in the current material
+
+ Parameter
+ ---------
+ q_inp : inplane peak position of reflection hkl of
+ the alloy in reciprocal space
+ q_perp : perpendicular peak position of the reflection
+ hkl of the alloy in reciprocal space
+ hkl : Miller indices of the measured asymmetric reflection
+ sur : Miller indices of the surface (determines the perpendicular
+ direction)
+
+ 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
+ """
+
+ # check input parameters
+ if isinstance(q_inp,numpy.ScalarType) 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):
+ 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)
+ 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)
+ else:
+ 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")
+
+ # calculate lattice constants from reciprocal space positions
+ 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))
+
+ # 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)
+
+ # 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))
+ if config.VERBOSITY >= config.DEBUG:
+ 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]))
+
+ equation = lambda x: (aperp-abulk_perp(x)) + (ainp - abulk_inp(x))*frac(x)
+
+ x = scipy.optimize.brentq(equation,-0.1,1.1)
+
+ #self._setxb(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]
+
+def PseudomorphicMaterial(submat,layermat):
+ """
+ This function returns a material whos lattice is pseudomorphic on a
+ particular substrate material.
+ This function works meanwhile only for cubic materials.
+
+ required input arguments:
+ submat .................... substrate material
+ layermat .................. bulk material of the layer
+
+ return value:
+ An instance of Material holding the new pseudomorphically strained
+ material.
+ """
+
+ a1 = submat.lattice.a1
+ a2 = submat.lattice.a2
+
+ #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)
+
+ #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
new file mode 100644
index 0000000..fce05c2
--- /dev/null
+++ b/xrayutilities/materials/predefined_materials.py
@@ -0,0 +1,111 @@
+# 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) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import os
+import numpy
+
+from . import __path__
+from .material import Material,CubicElasticTensor,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)
+# 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))
+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))
+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))
+
+# materials defined from cif file
+try:
+ 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")
+
+# Alloys with special properties
+class SiGe(CubicAlloy):
+ 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
+ """
+ return latA+ (0.2*x+0.027*x**2)*latA/numpy.abs(latA)
+
+ 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)
+ self.lattice = lattice.CubicLattice(a)
+ self.rlattice = self.lattice.ReciprocalLattice()
+
+ x = property(CubicAlloy._getxb,_setxb)
diff --git a/xrayutilities/math/__init__.py b/xrayutilities/math/__init__.py
new file mode 100644
index 0000000..2fc491a
--- /dev/null
+++ b/xrayutilities/math/__init__.py
@@ -0,0 +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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2010 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+from .transforms import Transform
+from .transforms import CoordinateTransform
+from .transforms import AxisToZ
+from .transforms import Cij2Cijkl
+from .transforms import Cijkl2Cij
+from .transforms import XRotation
+from .transforms import YRotation
+from .transforms import ZRotation
+from .transforms import rotarb
+
+from .vector import VecNorm
+from .vector import VecUnit
+from .vector import VecDot
+from .vector import VecAngle
+from .vector import getVector
+from .vector import getSyntax
+
+from .functions import smooth
+from .functions import kill_spike
+from .functions import Debye1
+from .functions import Gauss1d
+from .functions import Gauss1d_der_x
+from .functions import Gauss1d_der_p
+from .functions import Gauss2d
+from .functions import Gauss3d
+from .functions import TwoGauss2d
+from .functions import Lorentz1d
+from .functions import Lorentz2d
+
+from .fit import fit_peak2d
+from .fit import gauss_fit
+from .fit import multGaussFit
+from .fit import multGaussPlot
diff --git a/xrayutilities/math/fit.py b/xrayutilities/math/fit.py
new file mode 100644
index 0000000..2ff5b50
--- /dev/null
+++ b/xrayutilities/math/fit.py
@@ -0,0 +1,355 @@
+# 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>
+"""
+module with a function wrapper to scipy.optimize.leastsq
+for fitting of a 2D function to a peak or a 1D Gauss fit with
+the odr package
+"""
+
+from __future__ import print_function
+import numpy
+import scipy.optimize as optimize
+import time
+from scipy.odr import odrpack as odr
+from scipy.odr import models
+
+from .. import config
+from .functions import Gauss1d,Gauss1d_der_x,Gauss1d_der_p
+
+try:
+ from matplotlib import pyplot as plt
+except RuntimeError:
+ if config.VERBOSITY >= config.INFO_ALL:
+ print("XU.analysis.sample_align: warning; plotting functionality not available")
+
+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
+
+ Parameters
+ ----------
+ xdata: xcoordinates of the data to be fitted
+ ydata: ycoordinates of the data which should be fit
+
+ keyword parameters:
+ iparams: initial paramters for the fit (determined automatically if nothing is 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
+ """
+
+ 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)
+
+ if not any(iparams):
+ cen = numpy.sum(xdata*ydata)/numpy.sum(ydata)
+ iparams = numpy.array([cen,\
+ numpy.sqrt(numpy.abs(numpy.sum((xdata-cen)**2*ydata)/numpy.sum(ydata))),\
+ numpy.max(ydata),\
+ numpy.min(ydata)])
+
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.math.gauss_fit: iparams: [%f %f %f %f]" %tuple(iparams))
+
+ gauss = odr.Model(gfunc, fjacd=gfunc_dx, fjacb=gfunc_dp)
+
+ sy = numpy.sqrt(ydata)
+ sy[sy==0] = 1
+ mydata = odr.RealData(xdata, ydata, sy=sy)
+
+ myodr = odr.ODR(mydata, gauss, beta0=iparams,maxit=maxit)
+
+ # use least-square fit
+ myodr.set_job(fit_type=2)
+
+# # DK comment out because this command triggers a synthax 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
+
+ if config.VERBOSITY >= config.DEBUG:
+ print("XU.math.gauss_fit: params: [%f %f %f %f]" %tuple(fit.beta))
+ print("XU.math.gauss_fit: params std: [%f %f %f %f]" %tuple(fit.sd_beta))
+ print("XU.math.gauss_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.gauss_fit: Iteration limit reached, do not trust the result!")
+
+ return fit.beta, fit.sd_beta, itlim
+
+
+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
+
+ Parameters
+ ----------
+ x,y: data coordinates (do NOT need to be regularly spaced)
+ 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
+ must accept the parameters (x,y,*params)
+
+ Returns
+ -------
+ (fitparam,cov) the set of fitted parameters and covariance matrix
+ """
+ s = time.time()
+ if config.VERBOSITY >= config.INFO_ALL:
+ 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])
+ 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)
+
+ 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)
+
+ # calculate correct variance covariance matrix
+ if cov != 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)))
+
+ if success not in [1,2,3,4]:
+ print("XU.math.fit: Could not obtain fit!")
+ return p,pcov
+
+
+def multGaussFit(x,data,peakpos,peakwidth,dranges=None):
+ """
+ function to fit multiple Gaussian peaks with linear background to a set of data
+
+ Parameters
+ ----------
+ x: x-coordinate of the data
+ data: data array with same length as x
+ peakpos: initial parameters for the peak positions
+ 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
+
+ Returns
+ -------
+ pos,sigma,amp,background
+
+ pos: list of peak positions derived by the fit
+ sigma: list of peak width derived by the fit
+ amp: list of amplitudes of the peaks derived by the fit
+ background: array of background values at positions x
+ """
+ def deriv_x(p, x):
+ """
+ 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)
+ x: x-coordinate
+ """
+ derx = numpy.zeros(x.size)
+
+ # sum up peak functions contributions
+ for i in range(len(p)//3):
+ ldx = Gauss1d_der_x(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
+
+ 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
+
+ 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)
+ """
+
+ 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)
+ derp = numpy.append(derp,-2*(lp[0]-x)*Gauss1d(x,*lp))
+ derp = numpy.append(derp,(lp[0]-x)**2/(2*lp[1]**3)*Gauss1d(x,*lp))
+ derp = numpy.append(derp,Gauss1d(x,*lp)/lp[2])
+
+ # background contributions
+ derp = numpy.append(derp,x)
+ derp = numpy.append(derp,numpy.ones(x.size))
+
+ # reshape output
+ derp.shape = (len(p),) + x.shape
+ return derp
+
+ def fsignal(p, x):
+ """
+ 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)
+ x: x-coordinate
+ """
+ f = numpy.zeros(x.size)
+
+ # sum up peak functions
+ for i in range(len(p)//3):
+ lf = Gauss1d(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)
+
+ return f+b
+
+ ##########################
+ # create local data set (extract data ranges)
+ if dranges:
+ 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)
+ lx = x[mask]
+ ldata = data[mask]
+ else:
+ lx = x
+ ldata = data
+
+ # create initial parameter list
+ p = []
+
+ # background
+ 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]
+
+ # background parameters
+ 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)
+ # fit type 2 for least squares
+ my_odr.set_job(fit_type=2)
+ fit = my_odr.run()
+
+ if(config.VERBOSITY >= config.DEBUG):
+ print("XU.math.multGaussFit: fitted parameters")
+ print(fit.beta)
+ try:
+ if fit.stopreason[0] not in ['Sum of squares convergence']:
+ print("XU.math.multGaussFit: fit NOT converged (%s)" %fit.stopreason[0])
+ return None,None,None,None
+ except:
+ print("XU.math.multGaussFit: 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)
+
+ return fpos,fwidth,famp,background
+
+def multGaussPlot(x,fpos,fwidth,famp,background,dranges=None,fig="xu_plot",fact=1.):
+ """
+ function to plot multiple Gaussian peaks with linear background
+
+ Parameters
+ ----------
+ x: x-coordinate of the data
+ fpos: list of positions of the peaks
+ fwidth: list of width of the peaks
+ famp: list of amplitudes of the peaks
+ 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
+ fig: matplotlib figure number or name
+ fact: factor to use as multiplicator in the plot
+ """
+
+ try: plt.__name__
+ except NameError:
+ print("XU.math.multGaussPlot: Warning: plot functionality not available")
+ return
+
+ plt.figure(fig)
+ # plot single peaks
+ if dranges:
+ 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)
+ lx = x[mask]
+ lb = background[mask]
+ else:
+ lx = x
+ lb = background
+
+ f = numpy.zeros(lx.size)
+ for i in range(len(fpos)):
+ lf = Gauss1d(lx,fpos[i],fwidth[i],famp[i],0)
+ f += lf
+ plt.plot(lx,(lf+lb)*fact,'k:')
+
+ # plot summed signal
+ plt.plot(lx,(f+lb)*fact,'r-',lw=1.5)
+
diff --git a/xrayutilities/math/functions.py b/xrayutilities/math/functions.py
new file mode 100644
index 0000000..d72f546
--- /dev/null
+++ b/xrayutilities/math/functions.py
@@ -0,0 +1,291 @@
+# 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>
+
+"""
+module with several common function needed in xray data analysis
+"""
+
+import numpy
+import scipy.integrate
+
+from .. import config
+
+def smooth(x,n):
+ """
+ function to smooth an array of data by averaging N adjacent data points
+
+ Parameters
+ ----------
+ x: 1D data array
+ n: number of data points to average
+
+ Returns
+ -------
+ xsmooth: smoothed array with same length as x
+ """
+ if x.ndim != 1:
+ 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:
+ 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]
+
+
+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.
+
+ .. warning:: Use this function carefully not to manipulate your data!
+
+ Parameters
+ ----------
+ data: 1d numpy array with experimental data
+ threshold: threshold factor to identify strange data points
+
+ Returns
+ -------
+ 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
+
+ dataout[1:-1][mask] = (numpy.abs(mean))[mask]
+
+ return dataout
+
+
+def Gauss1d(x,*p):
+ """
+ function to calculate a general one dimensional Gaussian
+
+ Parameters
+ ----------
+ p: list of parameters of the Gaussian
+ [XCEN,SIGMA,AMP,BACKGROUND]
+ for information: SIGMA = FWHM / (2*sqrt(2*log(2)))
+ x: coordinate(s) where the function should be evaluated
+
+ Returns
+ -------
+ 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.)
+ return g
+
+
+def Gauss1d_der_x(x,*p):
+ """
+ function to calculate the derivative of a Gaussian with respect to x
+
+ for parameter description see Gauss1d
+ """
+
+ return 2*(p[0]-x)*Gauss1d(x,*p)
+
+
+def Gauss1d_der_p(x,*p):
+ """
+ function to calculate the derivative of a Gaussian with respect the
+ parameters p
+
+ for parameter description see Gauss1d
+ """
+
+ r = numpy.concatenate(( -2*(p[0]-x)*Gauss1d(x,*p),\
+ (p[0]-x)**2/(2*p[1]**3)*Gauss1d(x,*p),\
+ Gauss1d(x,*p)/p[2],\
+ numpy.ones(x.shape,dtype=numpy.float) ))
+ r.shape = (4,) + x.shape
+
+ return r
+
+
+def Gauss2d(x,y,*p):
+ """
+ function to calculate a general two dimensional Gaussian
+
+ Parameters
+ ----------
+ p: list of parameters of the Gauss-function
+ [XCEN,YCEN,SIGMAX,SIGMAY,AMP,BACKGROUND,ANGLE]
+ 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
+
+ Returns
+ -------
+ the value of the Gaussian 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]*numpy.exp(-(((rcen_x-xp)/p[2])**2+
+ ((rcen_y-yp)/p[3])**2)/2.)
+ return g
+
+def Gauss3d(x,y,z,*p):
+ """
+ function to calculate a general three dimensional Gaussian
+
+ Parameters
+ ----------
+ p: list of parameters of the Gauss-function
+ [XCEN,YCEN,ZCEN,SIGMAX,SIGMAY,SIGMAZ,AMP,BACKGROUND]
+ SIGMA = FWHM / (2*sqrt(2*log(2)))
+ x,y,z: coordinate(s) where the function should be evaluated
+
+ Returns
+ -------
+ the value of the Gaussian described by the parameters 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.)
+ return g
+
+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]
+ 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
+
+ Return
+ ------
+ the value of the Gaussian described by the parameters p
+ at position (x,y)
+ """
+
+ p = list(p)
+ p1 = p[0:5] + [p[12],] + [p[6],]
+ p2 = p[6:11] + [p[12],] +[p[11],]
+
+ g = Gauss2d(x,y,*p1) + Gauss2d(x,y,*p2)
+
+ return g
+
+def Lorentz1d(x,*p):
+ """
+ function to calculate a general one dimensional Lorentzian
+
+ Parameters
+ ----------
+ p: list of parameters of the Lorentz-function
+ [XCEN,FWHM,AMP,BACKGROUND]
+ x,y: coordinate(s) where the function should be evaluated
+
+ Returns
+ -------
+ the value of the Lorentian described by the parameters p
+ at position (x,y)
+
+ """
+
+ g = p[3]+p[2]/(1+(2*(x-p[0])/p[1])**2)
+
+ return g
+
+def Lorentz2d(x,y,*p):
+ """
+ function to calculate a general two dimensional Lorentzian
+
+ Parameters
+ ----------
+ p: list of parameters of the Lorentz-function
+ [XCEN,YCEN,FWHMX,FWHMY,AMP,BACKGROUND,ANGLE]
+ ANGLE = rotation of the X,Y direction of the Lorentzian in radians
+ x,y: coordinate(s) where the function should be evaluated
+
+ Returns
+ -------
+ 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)
+ return g
+
+
+def Debye1(x):
+ """
+ function to calculate the first Debye function as needed
+ for the calculation of the thermal Debye-Waller-factor
+ by numerical integration
+
+ for definition see:
+ http://en.wikipedia.org/wiki/Debye_function
+
+ D1(x) = (1/x) \int_0^x t/(exp(t)-1) dt
+
+ Parameters
+ ----------
+ x ... argument of the Debye function (float)
+
+ Returns
+ -------
+ D1(x) float value of the Debye function
+ """
+
+ def __int_kernel(t):
+ """
+ integration kernel for the numeric integration
+ """
+ y = t/(numpy.exp(t)-1)
+ return y
+
+ if x>0.:
+ integral = scipy.integrate.quad(__int_kernel, 0, x)
+ d1 = (1/float(x)) * integral[0]
+ else:
+ 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]))
+
+ return d1
diff --git a/xrayutilities/math/transforms.py b/xrayutilities/math/transforms.py
new file mode 100644
index 0000000..bc00618
--- /dev/null
+++ b/xrayutilities/math/transforms.py
@@ -0,0 +1,401 @@
+# 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2009-2010,2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+import numpy
+
+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]}
+
+def index_map_ijkl2ij(i,j):
+ return map_ijkl2ij["%i%i" %(i,j)]
+
+def index_map_ij2ijkl(ij):
+ return map_ij2ijkl["%i" %ij]
+
+
+def Cij2Cijkl(cij):
+ """
+ Converts the elastic constants matrix (tensor of rank 2) to
+ the full rank 4 cijkl tensor.
+
+ required input arguments:
+ cij ................ (6,6) cij matrix as a numpy array
+
+ return value:
+ 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]
+ return cijkl
+
+def Cijkl2Cij(cijkl):
+ """
+ Converts the full rank 4 tensor of the elastic constants to
+ the (6,6) matrix of elastic constants.
+
+ required input arguments:
+ cijkl .............. (3,3,3,3) cijkl tensor as numpy array
+
+ return value:
+ cij ................ (6,6) cij matrix as a numpy array
+ """
+
+ #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):
+ ij = index_map_ij2ijkl(i)
+ kl = index_map_ij2ijkl(j)
+ m[i,j] = cijkl[ij[0],ij[1],kl[0],kl[1]]
+
+ cij = m[0:6,0:6]
+
+ return cij
+
+
+class Transform(object):
+ 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")
+ self.imatrix = None
+
+ def inverse(self,*args):
+ """
+ performs inverse transformation a vector, matrix or tensor of rank 4
+
+ Parameters
+ ----------
+ *args: object to transform, list or numpy array of shape
+ (n,) (n,n), (n,n,n,n) where n is the rank of the
+ transformation matrix
+ """
+
+ if self.imatrix==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):
+ """
+ transforms a vector, matrix or tensor of rank 4 (e.g. elasticity tensor)
+
+ Parameters
+ ----------
+ *args: object to transform, list or numpy array of shape
+ (n,) (n,n), (n,n,n,n) where n is the rank of the
+ transformation matrix
+ """
+
+ m = self.matrix
+
+ olist = []
+ for a in args:
+ 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!")
+
+ #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)
+ olist.append(b)
+ 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_ij = m_ik * m_jl * p_kl
+ for i in range(3):
+ for j in range(3):
+ #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]
+
+ 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:
+ 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_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]
+
+ olist.append(cp)
+
+ if len(args) == 1:
+ return olist[0]
+ else:
+ return olist
+
+ 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])
+
+ 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):
+ """
+ initialization routine for Coordinate transformation
+
+ Parameters
+ ----------
+ v1: list, tuple or numpy array with new base vector 1
+ v2: list, tuple or numpy array with new base vector 2
+ v2: list, tuple or numpy array with new base vector 3
+
+ Returns
+ -------
+ An instance of a Transform class
+ """
+
+ 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):
+ 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):
+ 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)
+
+ # 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))
+ 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]))
+
+ #assemble the transformation matrix
+ m = numpy.array([e1,e2,e3])
+
+ 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.
+ """
+ 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)
+
+ 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
+ degree, otherwise the function expects radiants.
+ """
+
+ if deg:
+ 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)
+ return Transform(m)
+
+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
+ degree, otherwise the function expects radiants.
+ """
+
+ if deg:
+ 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)
+ return Transform(m)
+
+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
+ degree, otherwise the function expects radiants.
+ """
+
+ if deg:
+ 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)
+ return Transform(m)
+
+
+# helper scripts for rotations around arbitrary axis
+def tensorprod(vec1,vec2):
+ """
+ function implements an elementwise multiplication of two vectors
+ """
+ return vec1[:,numpy.newaxis]*numpy.ones((3,3))*vec2[numpy.newaxis,:]
+
+def mycross(vec,mat):
+ """
+ function implements the cross-product of a vector with each column of a matrix
+ """
+ out = numpy.zeros((3,3))
+ for i in range(3):
+ out[:,i] = numpy.cross(vec,mat[:,i])
+ return out
+
+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
+
+ Parameter
+ ---------
+ vec: numpy.array or list of length 3
+ axis: numpy.array or list of length 3
+ ang: rotation angle in degree (deg=True) or in rad (deg=False)
+ deg: boolean which determines the input format of ang (default: True)
+
+ Returns
+ -------
+ rotvec: rotated vector as numpy.array
+
+ Example
+ -------
+ >>> 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 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)
+
diff --git a/xrayutilities/math/vector.py b/xrayutilities/math/vector.py
new file mode 100644
index 0000000..d0fd4a6
--- /dev/null
+++ b/xrayutilities/math/vector.py
@@ -0,0 +1,213 @@
+# 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+# Copyright (C) 2010,2012 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+module with vector operations,
+mostly numpy functionality is used for the vector operation itself,
+however custom error checking is done to ensure vectors of length 3.
+"""
+
+import numpy
+import re
+
+from .. import config
+
+circleSyntax = re.compile("[xyz][+-]")
+
+def VecNorm(v):
+ """
+ Calculate the norm of a vector.
+
+ required input arguments:
+ v .......... vector as list or numpy array
+
+ return value:
+ float holding the vector norm
+ """
+ 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)
+
+ return numpy.linalg.norm(vtmp)
+
+def VecUnit(v):
+ """
+ Calculate the unit vector of v.
+
+ required input arguments:
+ v ........... vector as list or numpy array
+
+ 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):
+ vtmp = v.astype(numpy.double)
+ else:
+ raise TypeError("Vector must be a list, tuple or numpy array")
+
+ return vtmp/VecNorm(vtmp)
+
+def VecDot(v1,v2):
+ """
+ Calculate the vector dot product.
+
+ required input arguments:
+ v1 .............. vector as numpy array or list
+ v2 .............. vector as numpy array or list
+
+ return value:
+ float value
+ """
+ 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):
+ 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))
+
+ return numpy.dot(v1tmp,v2tmp)
+
+
+def VecAngle(v1,v2,deg=False):
+ """
+ calculate the angle between two vectors. The following
+ formula is used
+ v1.v2 = norm(v1)*norm(v2)*cos(alpha)
+
+ alpha = acos((v1.v2)/(norm(v1)*norm(v2)))
+
+ required input arguments:
+ v1 .............. vector as numpy array or list
+ v2 .............. vector as numpy array or list
+
+ optional keyword arguments:
+ deg ............. (default: false) return result in degree
+ otherwise in radiants
+
+ return value:
+ float value with the angle inclined by the two vectors
+ """
+ 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))
+
+ 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
+ 'x+' 'z-' or equivalents
+
+ Parameters
+ ----------
+ string [xyz][+-]
+
+ Returns
+ -------
+ vector along the given direction as numpy array
+ """
+
+ 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)
+
+ if string[0] == 'x':
+ v = [1.,0,0]
+ elif string[0] == 'y':
+ v = [0,1.,0]
+ elif string[0] == 'z':
+ v = [0,0,1.]
+ else:
+ raise InputError("wrong first character of string given (needs to be one of x,y,z)")
+
+ if string[1] == '+':
+ v = numpy.array(v)*(+1)
+ elif string[1] == '-':
+ v = numpy.array(v)*(-1)
+ else:
+ raise InputError("wrong second character of string given (needs to be + or -)")
+
+ return v
+
+def getSyntax(vec):
+ """
+ returns vector direction in the syntax
+ 'x+' 'z-' or equivalents
+ therefore works only for principle vectors of the coordinate system
+ like e.g. [1,0,0] or [0,2,0]
+
+ Parameters
+ ----------
+ string [xyz][+-]
+
+ Returns
+ -------
+ vector along the given direction as numpy array
+ """
+
+ if len(vec) != 3:
+ raise InputError("no valid 3D vector given")
+
+ 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:
+ if vec[2] >= 0:
+ string = 'z+'
+ else:
+ string = 'z-'
+ elif numpy.linalg.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:
+ if vec[0] >= 0:
+ string = 'x+'
+ else:
+ string = 'x-'
+ else:
+ raise InputError("no valid 3D vector given")
+
+ return string
diff --git a/xrayutilities/normalize.py b/xrayutilities/normalize.py
new file mode 100644
index 0000000..2d69220
--- /dev/null
+++ b/xrayutilities/normalize.py
@@ -0,0 +1,460 @@
+# 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) 2010-2011 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+module to provide functions that perform block averaging
+of intensity arrays to reduce the amount of data (mainly
+for PSD and CCD measurements
+
+and
+
+provide functions for normalizing intensities for
+
+* count time
+* absorber (user-defined function)
+* monitor
+* flatfield correction
+"""
+
+import numpy
+
+from . import cxrayutilities
+from . import math
+from .exception import InputError
+from . import config
+
+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
+ may be used by the averaging algorithm
+
+ Parameter
+ ---------
+ data: data which should be contracted (length N)
+ Nav: number of values which should be averaged
+
+ Returns
+ -------
+ block averaged numpy array of data type numpy.double
+ (length ceil(N/Nav))
+ """
+
+ 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)
+
+ return block_av
+
+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
+
+ Parameter
+ ---------
+ data2d: array of 2D data shape (N,M)
+ Nav1,2: a field of (Nav1 x Nav2) values is contracted
+
+ **kwargs: optional keyword argument
+ roi: region of interest for the 2D array. e.g. [20,980,40,960]
+ N = 980-20; M = 960-40
+
+ Returns
+ -------
+ block averaged numpy array with type numpy.double with shape
+ ( ceil(N/Nav1), ceil(M/Nav2) )
+ """
+
+ 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']
+ else:
+ 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"])
+
+ 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))))
+
+ block_av = cxrayutilities.block_average2d(data,Nav1,Nav2,config.NTHREADS)
+
+ return block_av
+
+def blockAveragePSD(psddata,Nav,**kwargs):
+ """
+ perform a block average for serveral PSD spectra
+ all data are used therefore the last cell used for
+ averaging may differ in size
+
+ Parameter
+ ---------
+ psddata: array of 2D data shape (Nspectra,Nchannels)
+ Nav: number of channels which should be averaged
+
+ **kwargs: optional keyword argument
+ roi: region of interest for the 2D array. e.g. [20,980]
+ Nchannels = 980-20
+
+ Returns
+ -------
+ block averaged psd spectra as numpy array with type numpy.double
+ of shape ( Nspectra , ceil(Nchannels/Nav) )
+ """
+
+ 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]]
+
+ data = numpy.array(psddata[:,roi[0]:roi[1]],dtype=numpy.double)
+ data = numpy.require(data,dtype=numpy.double,requirements=["ALIGNED","C_CONTIGUOUS"])
+
+ block_av = cxrayutilities.block_average_PSD(data,Nav,config.NTHREADS)
+
+ return block_av
+
+######################################
+## 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
+ the class must be supplied with a absorber correction function
+ 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):
+ """
+ initialization of the corrector class
+
+ Parameter
+ ---------
+ det : detector field name of the data structure
+
+ **keyargs:
+ 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
+ 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
+ data[det], and is only applied for MCA detectors
+ darkfield: darkfield of the detector; shape must be the same as
+ data[det], and is only applied for MCA detectors
+
+ Example
+ -------
+ >>> 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
+ self._setdet(det)
+
+ if 'mon' in keyargs:
+ self._setmon(keyargs['mon'])
+ else:
+ self._mon = None
+
+ if 'time' in keyargs:
+ self._settime(keyargs['time'])
+ else:
+ self._time = None
+
+ if 'av_mon' in keyargs:
+ self._setavmon(keyargs['av_mon'])
+ else:
+ self._avmon = None
+
+ if 'absfun' in keyargs:
+ self._setabsfun(keyargs['absfun'])
+ else:
+ self._absfun = None
+
+ if 'flatfield' in keyargs:
+ self._setflatfield(keyargs['flatfield'])
+ else:
+ self._flatfield = None
+
+ if 'darkfield' in keyargs:
+ self._setdarkfield(keyargs['darkfield'])
+ else:
+ self._darkfield = None
+
+ if 'smoothmon' in keyargs:
+ self.smoothmon = keyargs['smoothmon']
+ else:
+ self.smoothmon = 1
+
+ def _getdet(self):
+ """
+ det property handler
+ returns the detector field name
+ """
+ return self._det
+
+ def _setdet(self,det):
+ """
+ det property handler
+ sets the detector field name
+ """
+ if isinstance(det,basestring):
+ self._det = det
+ else:
+ self._det = None
+ raise TypeError("argument det must be of type str")
+
+ 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):
+ """
+ time property handler
+ sets the count time field or value
+ """
+ if isinstance(time,basestring):
+ self._time = time
+ elif isinstance(time,(float,int)):
+ self._time = float(time)
+ elif isinstance(time,type(None)):
+ self._time = None
+ else:
+ raise TypeError("argument time must be of type str, float or None")
+
+ def _getmon(self):
+ """
+ mon property handler
+ returns the monitor field name or None if not set
+ """
+ return self._mon
+
+ def _setmon(self,mon):
+ """
+ mon property handler
+ sets the monitor field name
+ """
+ if isinstance(mon,basestring):
+ self._mon = mon
+ elif isinstance(mon,type(None)):
+ self._mon = None
+ else:
+ raise TypeError("argument mon must be of type str")
+
+ 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):
+ """
+ avmon property handler
+ sets the average monitor field name
+ """
+ if isinstance(avmon,(float,int)):
+ self._avmon = float(avmon)
+ elif isinstance(avmon,type(None)):
+ self._avmon = None
+ else:
+ raise TypeError("argument avmon must be of type float or None")
+
+ def _getabsfun(self):
+ """
+ absfun property handler
+ returns the costum correction function or None
+ """
+ return 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)):
+ self._absfun = None
+ else:
+ raise TypeError("argument absfun must be of type function or None")
+
+ 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):
+ """
+ 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)):
+ self._flatfield = None
+ else:
+ 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):
+ """
+ flatfield property handler
+ sets the darkfield of the detector
+ """
+ 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)):
+ self._darkfield = None
+ else:
+ 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)
+
+ def __call__(self,data):
+ """
+ apply the correction method which was initialized to the measured data
+
+ Parameter
+ ---------
+ data: data object from xrayutilities.io classes (numpy.recarray)
+
+ Returns
+ -------
+ corrint: corrected intensity as numpy.ndarray of the same shape as data[det]
+ """
+ corrint = numpy.zeros(data[self._det].shape,dtype=numpy.float)
+
+ # set needed variables
+ # monitor intensity
+ if self._mon:
+ if self.smoothmon==1:
+ mon = data[self._mon]
+ else:
+ mon = math.smooth(data[self._mon],self.smoothmon)
+ else:
+ mon = 1.
+ # count time
+ if isinstance(self._time,basestring):
+ time = data[self._time]
+ elif isinstance(self._time,float):
+ time = self._time
+ else:
+ time = 1.
+ # average monitor counts
+ if self._avmon:
+ avmon = self._avmon
+ else:
+ avmon = numpy.mean(mon)
+ # absorber correction function
+ if self._absfun:
+ abscorr = self._absfun(data)
+ 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[numpy.isnan(c)] = 1.0
+ c[numpy.isinf(c)] = 1.0
+ c[c==0] = 1.0
+ else:
+ 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):
+ # 1D detector c.shape[0] should be data[self._det].shape[0]
+ if self._darkfield!=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
+ else:
+ print("XU.normalize.IntensityNormalizer: check initialization and your input")
+ return None
+ corrint[corrint<0.] = 0.
+
+ else : corrint = data[self._det]
+
+ corrint = corrint*c[:,numpy.newaxis]
+
+ if self._flatfield!=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
+
+ elif len(data[self._det].shape) == 2 and isinstance(c,numpy.float):
+ # single 2D detector frame
+ corrint = data[self._det]*c
+
+ else:
+ raise InputError("data[det] must be an array of dimension one or two")
+
+ return corrint
+
+
+
diff --git a/xrayutilities/src/block_average.c b/xrayutilities/src/block_average.c
new file mode 100644
index 0000000..7951e50
--- /dev/null
+++ b/xrayutilities/src/block_average.c
@@ -0,0 +1,211 @@
+/*
+ * 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) 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
+#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);
+
+PyObject* block_average1d(PyObject *self, PyObject *args) {
+ /* block average for one-dimensional double array
+ *
+ * Parameters
+ * ----------
+ * input: input array of datatype double
+ * Nav: number of items to average
+ *
+ * Returns
+ * -------
+ * block_av: block averaged output array
+ * size = ceil(N/Nav)
+ *
+ */
+
+ int i,j,Nav,N;
+ PyArrayObject *input=NULL, *outarr=NULL;
+ double *cin,*cout;
+ double buf;
+
+ // 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);
+ cin = (double *) PyArray_DATA(input);
+
+ // create output ndarray
+ npy_intp nout;
+ 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) {
+ 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) {
+ buf += cin[j];
+ }
+ cout[i/Nav] = buf/(float)(j-i); //save average to output array
+ }
+
+ // return output array
+ return PyArray_Return(outarr);
+}
+
+PyObject* block_average2d(PyObject *self, PyObject *args) {
+ /* 2D block average for one CCD frame
+ *
+ * Parameters
+ * ----------
+ * ccd: input array/CCD frame
+ * size = (Nch2, Nch1)
+ * Nch1 is the fast varying index
+ * 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
+ *
+ * Returns
+ * -------
+ * block_av: block averaged output array
+ * size = (ceil(Nch2/Nav2) , ceil(Nch1/Nav1))
+ *
+ */
+
+ 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;
+
+ // 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];
+ cin = (double *) PyArray_DATA(input);
+
+ // create output ndarray
+ npy_intp nout[2];
+ 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
+ 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) {
+ 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)];
+ }
+ }
+ cout[(i/Nav2)*nout[1]+j/Nav1] = buf/(float)(k*l);
+ }
+ }
+
+ return PyArray_Return(outarr);
+}
+
+PyObject* block_average_PSD(PyObject *self, PyObject *args) {
+ /* block average for a bunch of PSD spectra
+ *
+ * Parameters
+ * ----------
+ * psd: input array of PSD values
+ * size = (Nspec, Nch) (in)
+ * Nav: number of channels to average
+ * nthreads: number of threads to use in parallel section
+ *
+ * Returns
+ * -------
+ * 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
+ PyArrayObject *input=NULL, *outarr=NULL;
+ double *cin,*cout;
+ double buf;
+
+ // 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];
+ cin = (double *) PyArray_DATA(input);
+
+ // create output ndarray
+ npy_intp nout[2];
+ nout[0] = Nspec;
+ 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
+ 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];
+ }
+ cout[j/Nav+i*nout[1]] = buf/(float)(k-j); //save average to output array
+ }
+ }
+
+ // return output array
+ return PyArray_Return(outarr);
+}
diff --git a/xrayutilities/src/cxrayutilities.c b/xrayutilities/src/cxrayutilities.c
new file mode 100644
index 0000000..9e6980e
--- /dev/null
+++ b/xrayutilities/src/cxrayutilities.c
@@ -0,0 +1,276 @@
+/*
+ * 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) 2013 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 gridder2d.c */
+extern PyObject* pygridder2d(PyObject *self,PyObject *args);
+
+/* function from gridder3d.c */
+extern PyObject* pygridder3d(PyObject *self,PyObject *args);
+
+/* functions from qconversion.c */
+extern PyObject* ang2q_conversion(PyObject *self, PyObject *args);
+extern PyObject* ang2q_conversion_linear(PyObject *self, PyObject *args);
+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);
+
+static PyMethodDef XRU_Methods[] = {
+ {"block_average1d", (PyCFunction)block_average1d, METH_VARARGS,
+ "block average for one-dimensional numpy double array\n\n"
+ "Parameters \n"
+ "----------\n"
+ " input: input array of datatype double \n"
+ " Nav: number of items to average \n\n"
+ "Returns\n"
+ "-------\n"
+ " block_av: block averaged output array\n"
+ " size = ceil(N/Nav) \n"
+ },
+ {"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"
+ " 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"
+ },
+ {"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"
+ "----------\n"
+ " psd: input array of PSD values\n"
+ " size = (Nspec, Nch) (in)\n"
+ " Nav: number of channels to average\n"
+ "\n"
+ "Returns\n"
+ "-------\n"
+ " block_av: block averaged output array\n"
+ " size = (Nspec , ceil(Nch/Nav)) (out)\n"
+ },
+ {"gridder2d",pygridder2d,METH_VARARGS,
+ "Function performs 2D gridding on 1D input data. \n\n"
+ "Parameters\n"
+ "----------\n"
+ " x ...... input x-values (1D numpy array - float64)\n"
+ " y ...... input y-values (1D numpy array - float64)\n"
+ " data ... input data (1D numpy array - float64)\n"
+ " nx ..... number of grid points in x-direction\n"
+ " ny ..... number of grid points in y-direction\n"
+ " xmin ... minimum x-value of the grid\n"
+ " xmax ... maximum x-value of the grid\n"
+ " ymin ... minimum y-value of the grid\n"
+ " ymax ... minimum y-value of the grid\n"
+ " out .... output data\n"
+ },
+ {"gridder3d",pygridder3d,METH_VARARGS,
+ "Function performs 2D gridding on 1D input data. \n\n"
+ "Parameters\n"
+ "----------\n"
+ " x ...... input x-values (1D numpy array - float64)\n"
+ " y ...... input y-values (1D numpy array - float64)\n"
+ " z ...... input z-values (1D numpy array - float64)\n"
+ " data ... input data (1D numpy array - float64)\n"
+ " nx ..... number of grid points in x-direction\n"
+ " ny ..... number of grid points in y-direction\n"
+ " nz ..... number of grid points in z-direction\n"
+ " xmin ... minimum x-value of the grid\n"
+ " xmax ... maximum x-value of the grid\n"
+ " ymin ... minimum y-value of the grid\n"
+ " ymax ... maximum y-value of the grid\n"
+ " zmin ... minimum z-value of the grid\n"
+ " zmax ... maximum z-value of the grid\n"
+ " out .... output data\n"
+ },
+ {"ang2q_conversion", ang2q_conversion, METH_VARARGS,
+ "conversion of Npoints of goniometer positions to reciprocal space\n"
+ "for a setup with point detector\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"
+ " ri .............. direction of primary beam (length irrelevant) (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"
+ " lambda .......... wavelength of the used x-rays (Angstreom)\n"
+ "\n"
+ "Returns\n"
+ "-------\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"
+ "for a linear detector with a given pixel size mounted along one of\n"
+ "the coordinate axis\n"
+ "\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"
+ " 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 of investigated crystal (9)\n"
+ " lambda .......... wavelength of the used x-rays in Angstroem\n"
+ "\n"
+ "Returns\n"
+ "-------\n"
+ " qpos ............ momentum transfer (Npoints*Nch,3)\n"
+ " \n"
+ },
+ {"ang2q_conversion_area", ang2q_conversion_area, 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\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"
+ " 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"
+ " 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"
+ " lambda .......... wavelength of the used x-rays \n"
+ "\n"
+ "Returns\n"
+ "-------\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"
+ "\n"
+ "Parameters\n"
+ "----------\n"
+ " detectorAngles .. angular positions of the detector goniometer (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"
+ " 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"
+ " lambda .......... wavelength of the used x-rays\n"
+ "\n"
+ "Returns\n"
+ "-------\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"
+ "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"
+ "\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"
+ "\n"
+ "Parameters\n"
+ "----------\n"
+ " sampleAngles .... angular positions of the sample goniometer (Npoints,Ns)\n"
+ " detectorAngles .. angular positions of the detector goniometer (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"
+ " sampleAxis ...... string with sample axis directions\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"
+ " 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"
+ " lambda .......... wavelength of the used x-rays\n"
+ "\n"
+ "Returns\n"
+ "-------\n"
+ " qpos ............ momentum transfer (Npoints,3)\n"
+ },
+ {NULL, NULL, 0, NULL} /* Sentinel */
+};
+
+
+PyMODINIT_FUNC
+initcxrayutilities(void) {
+ PyObject *m;
+
+ m = Py_InitModule3("cxrayutilities", XRU_Methods,
+ "Python C extension including performance critical parts\n"
+ "of xrayutilities (gridder, qconversion, block-averageing)\n");
+ if (m == NULL)
+ return;
+
+ import_array();
+}
diff --git a/xrayutilities/src/gridder.h b/xrayutilities/src/gridder.h
new file mode 100644
index 0000000..ea6845d
--- /dev/null
+++ b/xrayutilities/src/gridder.h
@@ -0,0 +1,117 @@
+/*
+ * 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) 2009 Eugen Wintersberger <eugen.wintersberger at desy.de>
+ * Copyright (C) 2009-2010 Dominik Kriegner <dominik.kriegner at gmail.com>
+*/
+
+/****h* xrayutils/gridder
+ * NAME
+ * gridder - module with gridder functions
+ * PURPOSE
+ *
+ * AUTHOR
+ * Eugen Wintersberger
+ ****/
+
+#pragma once
+
+#include <stdlib.h>
+#include <stdio.h>
+#include <Python.h>
+
+/*define flags for the gridder functions*/
+#define NO_DATA_INIT 1
+#define NO_NORMALIZATION 4
+#define VERBOSE 16
+
+/*!
+\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);
+
+//-----------------------------------------------------------------------------
+/*!
+\brief 2D single threaded gridder
+
+\param x input x-values
+\param y input y-values
+\param data input data
+\param n number of input points
+\param nx number of steps in x-direction
+\param ny number of steps in y-direction
+\param xmin minimm along x-direction
+\param xmax maximum along x-direction
+\param ymin minimum along y-direction
+\param ymax maximum along y-direction
+\param odata output data
+\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);
+
+//-----------------------------------------------------------------------------
+/*!
+\brief 3D gridder python interface function
+
+Python interface function for gridder3d. 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* pygridder3d(PyObject *self,PyObject *args);
+
+//-----------------------------------------------------------------------------
+/*!
+\brief single threaded 3d gridder
+
+Gridder code rebinning scatterd data onto a regular grid in 3 dimensions.
+
+\param x pointer to x-coordinates of input data
+\param y pointer to y-coordinates of input data
+\param z pointer to z-coordinates of input data
+\param data pointer to input data
+\param n number of input points
+\param nx number of grid points along the x-direction
+\param ny number of grid points along the y-direction
+\param nz number of grid points along the z-direction
+\param xmin minimum value of x-axis on the grid
+\param xmax maximum value of x-axis on the grid
+\param ymin minimum value of y-axis on the grid
+\param ymax maximum value of y-axis on the grid
+\param zmin minimum value of z-axis on the grid
+\param zmax maximum value of z-axis on the grid
+\param odata pointer to grid data (output data)
+\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,
+ double xmin, double xmax, double ymin, double ymax,
+ double zmin, double zmax,
+ double *odata,double *norm,int flags);
+
diff --git a/xrayutilities/src/gridder2d.c b/xrayutilities/src/gridder2d.c
new file mode 100644
index 0000000..ebc8dc3
--- /dev/null
+++ b/xrayutilities/src/gridder2d.c
@@ -0,0 +1,141 @@
+/*
+ * 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) 2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
+ * Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+ *
+ ******************************************************************************
+ *
+ * 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
+#include "gridder.h"
+#include "gridder_utils.h"
+
+#include <numpy/arrayobject.h>
+
+
+PyObject* pygridder2d(PyObject *self,PyObject *args)
+{
+ 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;
+ int flags;
+
+ 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!");
+
+ //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 the total number of points
+ int n = PyArray_SIZE(py_x);
+
+ //call the actual gridder routine
+ int result = gridder2d(x,y,data,n,nx,ny,xmin,xmax,ymin,ymax,odata,norm,flags);
+ 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)
+{
+ double *gnorm;
+ unsigned int offset;
+
+ double dx = delta(xmin,xmax,nx);
+ double dy = delta(ymin,ymax,ny);
+
+ /*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.);
+ }
+ 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(unsigned int 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.;
+ }
+
+ /*perform normalization*/
+ if(!(flags&NO_NORMALIZATION))
+ {
+ if(flags&VERBOSE)
+ fprintf(stdout,"XU.Gridder2D(c): perform normalization ...\n");
+
+ for(unsigned int 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);
+
+ return(0);
+}
diff --git a/xrayutilities/src/gridder3d.c b/xrayutilities/src/gridder3d.c
new file mode 100644
index 0000000..dbefe0d
--- /dev/null
+++ b/xrayutilities/src/gridder3d.c
@@ -0,0 +1,144 @@
+/*
+ * 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) 2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
+ * Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+ *
+ ******************************************************************************
+ *
+ * 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
+#include "gridder.h"
+#include "gridder_utils.h"
+#include <numpy/arrayobject.h>
+
+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;
+
+ 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;
+
+ 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;
+
+ //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
+ int n = PyArray_SIZE(py_x);
+
+ //call the actual gridder routine
+ int result = gridder3d(x,y,z,data,n,nx,ny,nz,
+ xmin,xmax,ymin,ymax,zmin,zmax,odata,norm,flags);
+ 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,
+ double xmin, double xmax, double ymin, double ymax,
+ double zmin, double zmax,
+ 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
+
+
+ //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.);
+ }
+ else
+ gnorm = norm;
+
+ /*the master loop over all data points*/
+ for(unsigned int 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.;
+ }
+
+ /*perform normalization*/
+ if(!(flags&NO_NORMALIZATION))
+ {
+ for(unsigned int 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);
+
+ return(0);
+}
diff --git a/xrayutilities/src/gridder_utils.c b/xrayutilities/src/gridder_utils.c
new file mode 100644
index 0000000..2147df9
--- /dev/null
+++ b/xrayutilities/src/gridder_utils.c
@@ -0,0 +1,64 @@
+/*
+ * 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) 2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
+ * Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+ *
+ ******************************************************************************
+ *
+ * created: Jun 8,2013
+ * author: Eugen Wintersberger
+*/
+
+#include "gridder_utils.h"
+
+//-----------------------------------------------------------------------------
+double get_min(double *a,unsigned int n)
+{
+ double m = a[0];
+
+ for(unsigned int i=0;i<n;i++) if(m<a[i]) m = a[i];
+
+ return(m);
+}
+
+//-----------------------------------------------------------------------------
+double get_max(double *a,unsigned int n)
+{
+ double m=a[0];
+
+ for(unsigned int i=0;i<n;i++) if(m>a[i]) m = a[i];
+
+ return(m);
+}
+
+//-----------------------------------------------------------------------------
+void set_array(double *a,unsigned int n,double value)
+{
+ for(unsigned int i=0;i<n;++i) a[i] = value;
+}
+
+//-----------------------------------------------------------------------------
+double delta(double min,double max,unsigned int n)
+{
+ return fabs(max-min)/(double)(n-1);
+}
+
+//-----------------------------------------------------------------------------
+unsigned int gindex(double x,double min,double d)
+{
+ return (unsigned int)rint((x-min)/d);
+}
diff --git a/xrayutilities/src/gridder_utils.h b/xrayutilities/src/gridder_utils.h
new file mode 100644
index 0000000..c783004
--- /dev/null
+++ b/xrayutilities/src/gridder_utils.h
@@ -0,0 +1,89 @@
+/*
+ * 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) 2013 Eugen Wintersberger <eugen.wintersberger at desy.de>
+ * Copyright (C) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+ *
+ ******************************************************************************
+ *
+ * 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; \
+ }
+
+/*!
+\brief find minimum
+
+Finds the minimum in an array.
+\param a input data
+\param n number of elements
+\return minimum value
+*/
+double get_min(double *a,unsigned int n);
+
+//-----------------------------------------------------------------------------
+/*!
+\brief find maximum
+
+Finds the maximum value in an array.
+\param a input data
+\param n number of elements
+\return return maximum value
+*/
+double get_max(double *a,unsigned int n);
+
+//-----------------------------------------------------------------------------
+/*!
+\brief set array values
+
+Set all elements of an array to the same values.
+\param a input array
+\param n number of points
+\param value the new element values
+*/
+void set_array(double *a,unsigned int n,double value);
+
+//-----------------------------------------------------------------------------
+/*!
+\brief compute step width
+
+Computes the stepwidth of a grid.
+\param min minimum value
+\param max maximum value
+\param n number of steps
+\return step width
+*/
+double delta(double min,double max,unsigned int n);
+
+//-----------------------------------------------------------------------------
+/*!
+\brief compute grid index
+
+*/
+unsigned int gindex(double x,double min,double d);
diff --git a/xrayutilities/src/qconversion.c b/xrayutilities/src/qconversion.c
new file mode 100644
index 0000000..956b315
--- /dev/null
+++ b/xrayutilities/src/qconversion.c
@@ -0,0 +1,1260 @@
+/*
+ * 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) 2010-2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+*/
+
+/* ######################################
+ * conversion of angular coordinates
+ * to reciprocal space
+ * using general algorithms to work
+ * for different types of geometries
+ * and detectors
+ * ######################################*/
+
+#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>
+
+#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
+ * 3x3 matrices and vectors of length
+ * 3
+ * ################################### */
+
+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.;
+}
+
+INLINE void sumvec(double *RESTRICT v1,double *RESTRICT v2) {
+ for(int i=0; i<3; ++i)
+ v1[i] += v2[i];
+}
+
+INLINE void diffvec(double *RESTRICT v1,double *RESTRICT v2) {
+ for(int i=0; i<3; ++i)
+ v1[i] -= v2[i];
+}
+
+INLINE double norm(double *v) {
+ double n=0.;
+ for(int i=0; i<3; ++i)
+ n += v[i]*v[i];
+ return sqrt(n);
+}
+
+INLINE void normalize(double *v) {
+ double n=norm(v);
+ for(int i=0; i<3; ++i)
+ v[i] /= n;
+}
+
+INLINE void veccopy(double *RESTRICT v1, double *RESTRICT v2) {
+ for(int i=0; i<3; ++i)
+ v1[i] = v2[i];
+}
+
+INLINE void vecmul(double *RESTRICT r, double a) {
+ for(int 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 vecmatcross(double *RESTRICT v, double *RESTRICT m, double *RESTRICT mr) {
+ for (int 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) {
+ for (int 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 matmul(double *RESTRICT m1, double *RESTRICT m2) {
+ double a,b,c;
+ for(int 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;
+ }
+}
+
+INLINE void tensorprod(double *RESTRICT v1, double *RESTRICT v2, double *RESTRICT m) {
+ for(int i=0; i<3; i=i+1) {
+ for(int j=0; j<3; j=j+1) {
+ m[i*3+j] = v1[i]*v2[j];
+ }
+ }
+}
+
+INLINE void summat(double *RESTRICT m1,double *RESTRICT m2) {
+ for(int i=0; i<9; ++i)
+ m1[i] += m2[i];
+}
+
+INLINE void diffmat(double *RESTRICT m1,double *RESTRICT m2) {
+ for(int 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;
+
+ 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[3] = (h2 - h5);
+ 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]);
+
+ for(int 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;
+ return det;
+}
+
+
+/*##############################################
+# functions which implement rotation matrices
+# for all coordinate axes and rotation senses
+#
+# the routines expect angles in radians
+# for conversion from degrees to radians
+# the functions and2rad and rad2ang are
+# supplied
+################################################*/
+
+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);
+ 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);
+ 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);
+ 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);
+ 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);
+ 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_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);
+}
+
+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(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);
+}
+
+
+/* #######################################
+ * conversion helper functions
+ * #######################################*/
+
+int print_matrix(double *m) {
+ for(int 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]);
+ return 0;
+}
+
+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
+ * the next pixel
+ * a tilt of the detector axis with respect to the coordinate axis can
+ * be considered as well! rotation of pixel direction around the
+ * crossproduct of primary beam and detector axis.
+ * this is mainly usefull for linear detectors, since the tilt of area
+ * detectors is handled different.
+ * */
+
+ double tiltaxis[3], tiltmat[9];
+
+ for(int i=0; i<3; ++i)
+ rpixel[i] = 0.;
+
+ switch(tolower(dir[0])) {
+ case 'x':
+ switch(dir[1]) {
+ case '+':
+ rpixel[0] = dpixel;
+ break;
+ case '-':
+ rpixel[0] = -dpixel;
+ break;
+ default:
+ PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): detector determination: no valid direction sign given");
+ return 1;
+ }
+ break;
+ case 'y':
+ switch(dir[1]) {
+ case '+':
+ rpixel[1] = dpixel;
+ break;
+ case '-':
+ rpixel[1] = -dpixel;
+ break;
+ default:
+ PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): detector determination: no valid direction sign given");
+ return 1;
+ }
+ break;
+ case 'z':
+ switch(dir[1]) {
+ case '+':
+ rpixel[2] = dpixel;
+ break;
+ case '-':
+ rpixel[2] = -dpixel;
+ break;
+ default:
+ 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");
+ return 2;
+ }
+
+ /* include possible tilt of detector axis with respect to its direction */
+ cross(r_i,rpixel,tiltaxis);
+ normalize(tiltaxis);
+ //print_vector(tiltaxis);
+ /* create needed rotation matrix */
+ rotation_arb(tilt,tiltaxis,tiltmat);
+ //print_matrix(tiltmat);
+ /* rotate rpixel */
+ matvec(tiltmat,rpixel,tiltaxis);
+ //print_vector(rpixel);
+ veccopy(rpixel,tiltaxis);
+ //print_vector(rpixel);
+ return 0;
+}
+
+int determine_axes_directions(fp_rot *fp_circles,char *stringAxis,int n) {
+ /* feed the function pointer array with the correct
+ * rotation matrix generating functions
+ * */
+
+ for(int i=0; i<n; ++i) {
+ switch(tolower(stringAxis[2*i])) {
+ case 'x':
+ switch(stringAxis[2*i+1]) {
+ case '+':
+ fp_circles[i] = &rotation_xp;
+ break;
+ case '-':
+ fp_circles[i] = &rotation_xm;
+ break;
+ default:
+ PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): axis determination: no valid rotation sense given");
+ return 1;
+ }
+ break;
+ case 'y':
+ switch(stringAxis[2*i+1]) {
+ case '+':
+ fp_circles[i] = &rotation_yp;
+ break;
+ case '-':
+ fp_circles[i] = &rotation_ym;
+ break;
+ default:
+ PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): axis determination: no valid rotation sense given");
+ return 1;
+ }
+ break;
+ case 'z':
+ switch(stringAxis[2*i+1]) {
+ case '+':
+ fp_circles[i] = &rotation_zp;
+ break;
+ case '-':
+ fp_circles[i] = &rotation_zm;
+ break;
+ default:
+ PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): axis determination: no valid rotation sense given");
+ return 1;
+ }
+ break;
+ case 'k':
+ fp_circles[i] = &rotation_kappa;
+ break;
+ default:
+ PyErr_SetString(PyExc_ValueError,"XU.Qconversion(c): axis determination: no valid axis direction given");
+ return 2;
+ }
+ }
+
+ return 0;
+}
+
+
+/* #######################################
+ * conversion functions
+ * #######################################*/
+
+PyObject* ang2q_conversion(PyObject *self, PyObject *args)
+ /* conversion of Npoints of goniometer positions to reciprocal space
+ * for a setup with point detector
+ *
+ * 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 investigated crystal (3,3)
+ * 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, *UB, *qpos; // c-arrays for further usage
+
+ 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");
+ 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 = PyArray_DIMS(sampleAnglesArr)[0];
+ Ns = PyArray_DIMS(sampleAnglesArr)[1];
+ Nd = PyArray_DIMS(detectorAnglesArr)[1];
+
+ sampleAngles = (double *) PyArray_DATA(sampleAnglesArr);
+ detectorAngles = (double *) PyArray_DATA(detectorAnglesArr);
+ ri = (double *) PyArray_DATA(riArr);
+ kappadir = (double *) PyArray_DATA(kappadirArr);
+ UB = (double *) PyArray_DATA(UBArr);
+
+ // create output ndarray
+ npy_intp nout[2];
+ 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
+ fp_rot sampleRotation[Ns];
+ fp_rot detectorRotation[Nd];
+
+ // 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);
+ vecmul(local_ri,M_2PI/lambda);
+
+ //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);
+
+ // determine detector rotations
+ ident(md);
+ for (j=0; j<Nd; ++j) {
+ detectorRotation[j](detectorAngles[Nd*i+j],mtemp);
+ matmul(md,mtemp);
+ }
+ ident(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]);
+ }
+
+ // return output array
+ return PyArray_Return(qposArr);
+}
+
+PyObject* ang2q_conversion_linear(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
+ *
+ * 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)
+ * 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; // 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
+
+ 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");
+ 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 = PyArray_DIMS(sampleAnglesArr)[0];
+ Ns = PyArray_DIMS(sampleAnglesArr)[1];
+ Nd = 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);
+
+ // derived values from input parameters
+ Nch = roi[1]-roi[0]; // number of channels
+ f=M_2PI/lambda;
+
+ // create output ndarray
+ npy_intp nout[2];
+ 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
+ fp_rot sampleRotation[Ns];
+ fp_rot detectorRotation[Nd];
+
+ // 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(int 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);
+ 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])]);
+ }
+ }
+
+ // return output array
+ return PyArray_Return(qposArr);
+}
+
+PyObject* ang2q_conversion_area(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
+ *
+ * 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)
+ * 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
+ 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
+
+ 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");
+ 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; }
+
+ Npoints = PyArray_DIMS(sampleAnglesArr)[0];
+ Ns = PyArray_DIMS(sampleAnglesArr)[1];
+ Nd = 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);
+
+ // 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
+ npy_intp nout[2];
+ 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
+ fp_rot sampleRotation[Ns];
+ fp_rot detectorRotation[Nd];
+
+ // 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(int 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);
+ 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]))]);
+ }
+ }
+ }
+
+ // 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)
+ * 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
+ * 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
+ * lambda .......... wavelength of the used x-rays
+ * nthreads ........ number of threads to use in parallel section of the code
+ *
+ * Returns
+ * -------
+ * 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
+
+ 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");
+
+ Npoints = 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];
+
+ 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;
+
+ // create output ndarray
+ npy_intp nout[2];
+ 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
+ fp_rot detectorRotation[Nd];
+
+ // determine axes directions
+ 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; }
+
+ // 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);
+
+ // calculate center channel position in detector plane
+ for(int 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,k,mtemp,md,rd,rtemp) \
+ schedule(static)
+ 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);
+ }
+ // 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);
+ 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);
+ }
+
+ // return output array
+ return PyArray_Return(qposArr);
+}
+
+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.
+ *
+ * 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)
+ * n1 .............. detector pixel numbers dim1 (Npoints)
+ * n2 .............. detector pixel numbers dim2 (Npoints)
+ * rcch ............ direction + distance of center pixel (angles zero)
+ * sampleAxis ...... string with sample axis directions
+ * 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
+ * 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)
+ * lambda .......... wavelength of the used x-rays
+ * 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 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
+
+ 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");
+ 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");
+
+ Npoints = 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];
+
+ detectorAngles = (double *) PyArray_DATA(detectorAnglesArr);
+ sampleAngles = (double *) PyArray_DATA(sampleAnglesArr);
+ rcch = (double *) PyArray_DATA(rcchArr);
+ UB = (double *) PyArray_DATA(UBArr);
+ n1 = (double *) PyArray_DATA(n1Arr);
+ n2 = (double *) PyArray_DATA(n2Arr);
+
+ // derived values from input parameters
+ f=M_2PI/lambda;
+
+ // create output ndarray
+ npy_intp nout[2];
+ 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
+ fp_rot sampleRotation[Ns];
+ fp_rot detectorRotation[Nd];
+
+ // 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; }
+
+ // 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);
+
+ // calculate center channel position in detector plane
+ for(int 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,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) {
+ 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 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]);
+ }
+
+ // return output array
+ return PyArray_Return(qposArr);
+}
+
diff --git a/xrayutilities/src/qconversion.h b/xrayutilities/src/qconversion.h
new file mode 100644
index 0000000..666095f
--- /dev/null
+++ b/xrayutilities/src/qconversion.h
@@ -0,0 +1,112 @@
+/*
+ * 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) 2013 Dominik Kriegner <dominik.kriegner at gmail.com>
+*/
+
+#pragma once
+
+#define M_PI 3.14159265358979323846
+#define M_2PI (2*M_PI)
+
+#define cdeg2rad (M_PI/180.)
+#define crad2deg (180./M_PI)
+
+#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
+#define RESTRICT restrict
+
+/* ###################################
+ * matrix vector operations for
+ * 3x3 matrices and vectors of length
+ * 3
+ * ################################### */
+
+INLINE void ident(double *m);
+
+INLINE void sumvec(double *RESTRICT v1,double *RESTRICT v2);
+
+INLINE void diffvec(double *RESTRICT v1,double *RESTRICT v2);
+
+INLINE double norm(double *v);
+
+INLINE void normalize(double *v);
+
+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 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 tensorprod(double *RESTRICT v1, double *RESTRICT v2, double *RESTRICT m);
+
+INLINE void summat(double *RESTRICT m1,double *RESTRICT m2);
+
+INLINE void diffmat(double *RESTRICT m1,double *RESTRICT m2);
+
+INLINE void inversemat(double *RESTRICT m, double *RESTRICT i);
+
+INLINE double determinant(double *RESTRICT m);
+
+
+/*##############################################
+# functions which implement rotation matrices
+# for all coordinate axes and rotation senses
+#
+# the routines expect angles in radians
+# for conversion from degrees to radians
+# the functions and2rad and rad2ang are
+# supplied
+################################################*/
+
+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_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);
+
+
+/*##############################################
+# 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 print_matrix(double *m);
+int print_vector(double *m);
+
diff --git a/xrayutilities/tests/test_blockaverage.py b/xrayutilities/tests/test_blockaverage.py
new file mode 100644
index 0000000..3e99b2c
--- /dev/null
+++ b/xrayutilities/tests/test_blockaverage.py
@@ -0,0 +1,29 @@
+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)
+
+ 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)))
+
+ 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]))))
+
+ 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))))
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/xrayutilities/tests/test_blockaverage.pyc b/xrayutilities/tests/test_blockaverage.pyc
new file mode 100644
index 0000000..d0e77db
Binary files /dev/null and b/xrayutilities/tests/test_blockaverage.pyc differ
diff --git a/xrayutilities/tests/test_gridder1d.py b/xrayutilities/tests/test_gridder1d.py
new file mode 100644
index 0000000..acf3c97
--- /dev/null
+++ b/xrayutilities/tests/test_gridder1d.py
@@ -0,0 +1,33 @@
+import xrayutilities as xu
+import numpy
+import unittest
+
+class TestGridder1D(unittest.TestCase):
+
+ def setUp(self):
+ self.num = 10
+ self.xmin = 1
+ self.xmax = 10
+ 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)
+
+ 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)
+ # test values of xaxis
+ for i in range(self.num):
+ self.assertAlmostEqual(self.gridder.xaxis[i], x[i], places=12)
+
+ def test_gridder1d_data(self):
+ # test length of data
+ self.assertEqual(len(self.gridder.gdata), self.num)
+ # test values of data
+ for i in range(self.num):
+ self.assertAlmostEqual(self.gridder.gdata[i], self.data[i], places=12)
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/xrayutilities/tests/test_gridder1d.pyc b/xrayutilities/tests/test_gridder1d.pyc
new file mode 100644
index 0000000..d229a0e
Binary files /dev/null and b/xrayutilities/tests/test_gridder1d.pyc differ
diff --git a/xrayutilities/tests/test_gridder2d.py b/xrayutilities/tests/test_gridder2d.py
new file mode 100644
index 0000000..c009720
--- /dev/null
+++ b/xrayutilities/tests/test_gridder2d.py
@@ -0,0 +1,48 @@
+import xrayutilities as xu
+import numpy
+import unittest
+
+class TestGridder1D(unittest.TestCase):
+
+ def setUp(self):
+ self.nx = 10
+ self.ny = 19 # do not change this here unless you fix also the tests cases
+ self.xmin = 1
+ self.xmax = 10
+ 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)
+
+ def test_gridder2d_xaxis(self):
+ # test length of xaxis
+ 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)
+ # 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)
+
+ 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)
+ # 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.)
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/xrayutilities/tests/test_gridder2d.pyc b/xrayutilities/tests/test_gridder2d.pyc
new file mode 100644
index 0000000..1d3517f
Binary files /dev/null and b/xrayutilities/tests/test_gridder2d.pyc differ
diff --git a/xrayutilities/tests/test_gridder3d.py b/xrayutilities/tests/test_gridder3d.py
new file mode 100644
index 0000000..8600d55
--- /dev/null
+++ b/xrayutilities/tests/test_gridder3d.py
@@ -0,0 +1,56 @@
+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
+ self.nz = 10
+ self.xmin = 1
+ self.xmax = 10
+ 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)
+
+ def test_gridder3d_xaxis(self):
+ # test length of xaxis
+ 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)
+ # 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)
+
+ def test_gridder3d_zaxis(self):
+ # test length of yaxis
+ 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)
+
+ 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)
+ # 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.)
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/xrayutilities/tests/test_gridder3d.pyc b/xrayutilities/tests/test_gridder3d.pyc
new file mode 100644
index 0000000..e556c2a
Binary files /dev/null and b/xrayutilities/tests/test_gridder3d.pyc differ
diff --git a/xrayutilities/tests/test_qconversion.py b/xrayutilities/tests/test_qconversion.py
new file mode 100644
index 0000000..989b6c1
--- /dev/null
+++ b/xrayutilities/tests/test_qconversion.py
@@ -0,0 +1,26 @@
+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)
+
+ 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)
+ for i in range(3):
+ self.assertAlmostEqual(qout[i][0], 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)
+ for i in range(3):
+ self.assertAlmostEqual(qout[i][0], self.hklasym[i], places=10)
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/xrayutilities/tests/test_qconversion.pyc b/xrayutilities/tests/test_qconversion.pyc
new file mode 100644
index 0000000..3b176a5
Binary files /dev/null and b/xrayutilities/tests/test_qconversion.pyc differ
diff --git a/xrayutilities/tests/test_qconversion_area.py b/xrayutilities/tests/test_qconversion_area.py
new file mode 100644
index 0000000..fbce23e
--- /dev/null
+++ b/xrayutilities/tests/test_qconversion_area.py
@@ -0,0 +1,32 @@
+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)
+
+ 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')
+ 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)
+
+ 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')
+ 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()
diff --git a/xrayutilities/tests/test_qconversion_area.pyc b/xrayutilities/tests/test_qconversion_area.pyc
new file mode 100644
index 0000000..38d8c06
Binary files /dev/null and b/xrayutilities/tests/test_qconversion_area.pyc differ
diff --git a/xrayutilities/tests/test_qconversion_linear.py b/xrayutilities/tests/test_qconversion_linear.py
new file mode 100644
index 0000000..73dd359
--- /dev/null
+++ b/xrayutilities/tests/test_qconversion_linear.py
@@ -0,0 +1,32 @@
+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
+ 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')
+ 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)
+
+ 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')
+ 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)
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/xrayutilities/tests/test_qconversion_linear.pyc b/xrayutilities/tests/test_qconversion_linear.pyc
new file mode 100644
index 0000000..65c83d6
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diff --git a/xrayutilities/utilities.py b/xrayutilities/utilities.py
new file mode 100644
index 0000000..d828264
--- /dev/null
+++ b/xrayutilities/utilities.py
@@ -0,0 +1,66 @@
+# 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) 2010-2011 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+xrayutilities utilities contains a conglomeration of useful functions
+which do not fit into one of the other files
+"""
+
+import numpy
+
+from . import config
+from .utilities_noconf import *
+
+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.
+
+ Parameters
+ ----------
+ inte : numpy.array, values to be cut in range
+ dynlow : 10^(-dynlow) will be the minimum cut off
+ dynhigh : 10^(-dynhigh) will be the maximum cut off
+
+ optional keyword arguments (NOT IMPLEMENTED):
+ abslow: 10^(abslow) will be taken as lower boundary
+ abshigh: 10^(abshigh) will be taken as higher boundary
+
+ Returns
+ -------
+ numpy.array of the same shape as inte, where values smaller/larger then
+ 10^(-dynlow,dynhigh) were replaced by 10^(-dynlow,dynhigh)
+
+ Example
+ -------
+ >>> lint = maplog(int,5,2)
+ """
+
+ if dynlow == "config":
+ dynlow = config.DYNLOW
+ if dynhigh == "config":
+ 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))
+
diff --git a/xrayutilities/utilities_noconf.py b/xrayutilities/utilities_noconf.py
new file mode 100644
index 0000000..ef78aca
--- /dev/null
+++ b/xrayutilities/utilities_noconf.py
@@ -0,0 +1,111 @@
+# 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) 2010 Dominik Kriegner <dominik.kriegner at gmail.com>
+
+"""
+xrayutilities utilities contains a conglomeration of useful functions
+this part of utilities does not need the config class
+"""
+
+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 }
+# wavelength values from International Tables of Crystallography:
+# Vol C, 2nd Ed. page 203
+# CuKa1: 1.54059292(45) the value in bracket is the uncertainty
+# CuKa2: 1.5444140(19)
+# CuKa12: mixture 2:1 a1 and a2
+# 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
+
+ Parameter
+ ---------
+ inp : either an energy in eV or an wavelength in Angstrom
+
+ Returns
+ -------
+ float, energy in eV or wavlength in Angstrom
+
+ Examples
+ --------
+ >>> lambda = lam2en(8048)
+ >>> energy = lam2en(1.5406)
+ """
+ # E(eV) = h*c/(e * lambda(A)) *1e10
+ # 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
+
+ return out
+
+def energy(en):
+ """
+ convert common energy names to energies in eV
+
+ so far this works with CuKa1, CuKa2, CuKa12, CuKb, MoKa1
+
+ Parameter
+ ---------
+
+ en: energy (scalar ( energy in eV will be returned unchanged)
+ or string with name of emission line)
+
+ Returns
+ -------
+ energy in eV as float
+ """
+
+ if numpy.isreal(en):
+ return numpy.double(en)
+ elif isinstance(en,basestring):
+ return energies[en]
+ else:
+ raise InputError("wrong type for argument en")
+
+
+def wavelength(wl):
+ """
+ convert common energy names to energies in eV
+
+ so far this works with CuKa1, CuKa2, CuKa12, CuKb, MoKa1
+
+ Parameter
+ ---------
+
+ wl: wavelength (scalar ( wavelength in Angstrom will be returned unchanged)
+ or string with name of emission line)
+
+ Returns
+ -------
+ wavelength in Angstrom as float
+
+ """
+
+ if numpy.isreal(wl):
+ return numpy.double(wl)
+ elif isinstance(wl,basestring):
+ return lam2en(energies[wl])
+ else:
+ raise InputError("wrong type for argument wavelength")
+
diff --git a/xrayutilities/xrayutilities_default.conf b/xrayutilities/xrayutilities_default.conf
new file mode 100644
index 0000000..77af5db
--- /dev/null
+++ b/xrayutilities/xrayutilities_default.conf
@@ -0,0 +1,58 @@
+# XRUTILS 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
+
+# begin of xrayutilities configuration
+[xrayutilities]
+
+# verbosity level of information and debugging outputs
+# 0: no output
+# 1: very import notes for users
+# 2: less import notes for users (e.g. intermediate results)
+# 3: debuging output (e.g. print everything, which could be interesing)
+# levels can be changed in the config file as well
+verbosity = 1
+
+# verbosity level borders
+info_low = 1
+info_all = 2
+debug = 3
+
+# default wavelength in Angstrom,
+wavelength = CuKa1
+
+# default energy in eV
+# if energy is given wavelength settings will be ignored
+energy = CuKa1
+
+# 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())
+# n: n-threads will be used
+
+# maplog dynlow
+# at 10^(-dynlow) will be the minimum cut off of the maplog routine
+dynlow = 6
+# maplog dyn high
+# at 10^(-dynhigh) will be the maximum cut off of the maplog routine
+dynhigh = 0
+
+# boundary to neglect things in error checks (example the scalar product,
+# of to vectors, which are supposed to be orthogonal)
+epsilon = 1e-8
+
+dbname = elements.db
+
+# kappa-geometry specifications
+# direction specifies the direction into which the rotation axis of the
+# kappa circle is tilted at zero positions of all the gradles
+# e.g. look at http://en.wikipedia.org/wiki/File:Kappa_goniometer_animation.ogg
+# assume the following coordinate system and zero angles at the beginning of the movie
+# x downstream, y backwards/away from the view, z upwards
+# the rotation axis of kappa rotation is in the "zy" plane; ~60degree tilted from z
+# note the use of zy to specify that the 60degree are measured from the z-direction
+# rotation is positive towards y direction
+kappa_plane = zy
+kappa_angle = -60
+
--
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