orGUI 1.0.1__py3-none-any.whl

orgui/datautils/xrayutils/element_data.py

@@ -0,0 +1,213 @@
+# The data in these tables were taken from from
+# Cordero B, Gómez V, Platero-Prats AE, Revés M, Echeverría J, Cremades E, Barragán F, Alvarez S. 
+# Covalent radii revisited. Dalton Trans. 2008 Jun 7;(21):2832-8. doi: 10.1039/b801115j. Epub 2008 Apr 7. PMID: 18478144.
+import numpy as np
+cov_radii_array = np.array([
+[1 ,	'H' ,	0.31,	5 	],
+[2 ,	'He', 	0.28,	-1	],
+[3 ,	'Li', 	1.28,	7 	],
+[4 ,	'Be', 	0.96,	3 	],
+[5 ,	'B' ,	0.84,	3 	],
+[6 ,	'C' ,	0.76,	1 	],
+[7 ,	'N' ,	0.71,	1 	],
+[8 ,	'O' ,	0.66,	2 	],
+[9 ,	'F' ,	0.57,	3 	],
+[10, 	'Ne', 	0.58,	-1	],
+[11, 	'Na', 	1.66,	9 	],
+[12, 	'Mg', 	1.41,	7 	],
+[13, 	'Al', 	1.21,	4 	],
+[14, 	'Si', 	1.11,	2 	],
+[15, 	'P' ,	1.07,	3 	],
+[16, 	'S' ,	1.05,	3 	],
+[17, 	'Cl', 	1.02,	4 	],
+[18, 	'Ar', 	1.06,	10 	],
+[19, 	'K' ,	2.03,	12 	],
+[20, 	'Ca', 	1.76,	10 	],
+[21, 	'Sc', 	1.70,	7 	],
+[22, 	'Ti', 	1.60,	8 	],
+[23, 	'V' ,	1.53,	8 	],
+[24, 	'Cr', 	1.39,	5 	],
+[25, 	'Mn',	1.61,	8 	],
+[26, 	'Fe', 	1.52,	6 	],
+[27, 	'Co', 	1.26,	3 	],
+[28, 	'Ni', 	1.24,	4 	],
+[29, 	'Cu', 	1.32,	4 	],
+[30, 	'Zn', 	1.22,	4 	],
+[31, 	'Ga', 	1.22,	3 	],
+[32, 	'Ge', 	1.20,	4 	],
+[33, 	'As', 	1.19,	4 	],
+[34, 	'Se', 	1.20,	4 	],
+[35, 	'Br', 	1.20,	3 	],
+[36, 	'Kr', 	1.16,	4 	],
+[37, 	'Rb', 	2.20,	9 	],
+[38, 	'Sr', 	1.95,	10 	],
+[39, 	'Y' ,	1.90,	7 	],
+[40, 	'Zr', 	1.75,	7 	],
+[41, 	'Nb', 	1.64,	6 	],
+[42, 	'Mo', 	1.54,	5 	],
+[43, 	'Tc', 	1.47,	7 	],
+[44, 	'Ru', 	1.46,	7 	],
+[45, 	'Rh', 	1.42,	7 	],
+[46, 	'Pd', 	1.39,	6 	],
+[47, 	'Ag', 	1.45,	5 	],
+[48, 	'Cd', 	1.44,	9 	],
+[49, 	'In', 	1.42,	5 	],
+[50, 	'Sn', 	1.39,	4 	],
+[51, 	'Sb', 	1.39,	5 	],
+[52, 	'Te', 	1.38,	4 	],
+[53, 	'I' ,	1.39,	3 	],
+[54, 	'Xe', 	1.40,	9 	],
+[55, 	'Cs', 	2.44,	11 	],
+[56, 	'Ba', 	2.15,	11 	],
+[57, 	'La', 	2.07,	8 	],
+[58, 	'Ce', 	2.04,	9 	],
+[59, 	'Pr', 	2.03,	7 	],
+[60, 	'Nd', 	2.01,	6 	],
+[61, 	'Pm', 	1.99,	-1	],
+[62, 	'Sm', 	1.98,	8 	],
+[63, 	'Eu', 	1.98,	6 	],
+[64, 	'Gd', 	1.96,	6 	],
+[65, 	'Tb', 	1.94,	5 	],
+[66, 	'Dy', 	1.92,	7 	],
+[67, 	'Ho', 	1.92,	7 	],
+[68, 	'Er', 	1.89,	6 	],
+[69, 	'Tm', 	1.90,	10 	],
+[70, 	'Yb', 	1.87,	8 	],
+[71, 	'Lu', 	1.87,	8 	],
+[72, 	'Hf', 	1.75,	10 	],
+[73, 	'Ta', 	1.70,	8 	],
+[74, 	'W' ,	1.62,	7 	],
+[75, 	'Re', 	1.51,	7 	],
+[76, 	'Os', 	1.44,	4 	],
+[77, 	'Ir', 	1.41,	6 	],
+[78, 	'Pt', 	1.36,	5 	],
+[79, 	'Au', 	1.36,	6 	],
+[80, 	'Hg', 	1.32,	5 	],
+[81, 	'Tl', 	1.45,	7 	],
+[82, 	'Pb', 	1.46,	5 	],
+[83, 	'Bi', 	1.48,	4 	],
+[84, 	'Po', 	1.40,	4 	],
+[85, 	'At', 	1.50,	-1	],
+[86, 	'Rn', 	1.50,	-1	],
+[87, 	'Fr', 	2.60,	-1	],
+[88, 	'Ra', 	2.21,	2 	],
+[89, 	'Ac', 	2.15,	-1	],
+[90, 	'Th', 	2.06,	6 	],
+[91, 	'Pa', 	2.00,	-1	],
+[92, 	'U' ,	1.96,	7 	],
+[93, 	'Np', 	1.90,	1 	],
+[94, 	'Pu', 	1.87,	1 	],
+[95, 	'Am', 	1.80,	6 	],
+[96, 	'Cm', 	1.69,	3 	]
+], dtype=object)
+
+rgb_array = np.array(
+[(1.0, 1.0, 1.0),
+ (0.8509803921568627, 1.0, 1.0),
+ (0.8, 0.5019607843137255, 1.0),
+ (0.7607843137254902, 1.0, 0.0),
+ (1.0, 0.7098039215686275, 0.7098039215686275),
+ (0.5647058823529412, 0.5647058823529412, 0.5647058823529412),
+ (0.18823529411764706, 0.3137254901960784, 0.9725490196078431),
+ (1.0, 0.050980392156862744, 0.050980392156862744),
+ (0.5647058823529412, 0.8784313725490196, 0.3137254901960784),
+ (0.7019607843137254, 0.8901960784313725, 0.9607843137254902),
+ (0.6705882352941176, 0.3607843137254902, 0.9490196078431372),
+ (0.5411764705882353, 1.0, 0.0),
+ (0.7490196078431373, 0.6509803921568628, 0.6509803921568628),
+ (0.9411764705882353, 0.7843137254901961, 0.6274509803921569),
+ (1.0, 0.5019607843137255, 0.0),
+ (1.0, 1.0, 0.18823529411764706),
+ (0.12156862745098039, 0.9411764705882353, 0.12156862745098039),
+ (0.5019607843137255, 0.8196078431372549, 0.8901960784313725),
+ (0.5607843137254902, 0.25098039215686274, 0.8313725490196079),
+ (0.23921568627450981, 1.0, 0.0),
+ (0.9019607843137255, 0.9019607843137255, 0.9019607843137255),
+ (0.7490196078431373, 0.7607843137254902, 0.7803921568627451),
+ (0.6509803921568628, 0.6509803921568628, 0.6705882352941176),
+ (0.5411764705882353, 0.6, 0.7803921568627451),
+ (0.611764705882353, 0.47843137254901963, 0.7803921568627451),
+ (0.8784313725490196, 0.4, 0.2),
+ (0.9411764705882353, 0.5647058823529412, 0.6274509803921569),
+ (0.3137254901960784, 0.8156862745098039, 0.3137254901960784),
+ (0.7843137254901961, 0.5019607843137255, 0.2),
+ (0.49019607843137253, 0.5019607843137255, 0.6901960784313725),
+ (0.7607843137254902, 0.5607843137254902, 0.5607843137254902),
+ (0.4, 0.5607843137254902, 0.5607843137254902),
+ (0.7411764705882353, 0.5019607843137255, 0.8901960784313725),
+ (1.0, 0.6313725490196078, 0.0),
+ (0.6509803921568628, 0.1607843137254902, 0.1607843137254902),
+ (0.3607843137254902, 0.7215686274509804, 0.8196078431372549),
+ (0.4392156862745098, 0.1803921568627451, 0.6901960784313725),
+ (0.0, 1.0, 0.0),
+ (0.5803921568627451, 1.0, 1.0),
+ (0.5803921568627451, 0.8784313725490196, 0.8784313725490196),
+ (0.45098039215686275, 0.7607843137254902, 0.788235294117647),
+ (0.32941176470588235, 0.7098039215686275, 0.7098039215686275),
+ (0.23137254901960785, 0.6196078431372549, 0.6196078431372549),
+ (0.1411764705882353, 0.5607843137254902, 0.5607843137254902),
+ (0.0392156862745098, 0.49019607843137253, 0.5490196078431373),
+ (0.0, 0.4117647058823529, 0.5215686274509804),
+ (0.7529411764705882, 0.7529411764705882, 0.7529411764705882),
+ (1.0, 0.8509803921568627, 0.5607843137254902),
+ (0.6509803921568628, 0.4588235294117647, 0.45098039215686275),
+ (0.4, 0.5019607843137255, 0.5019607843137255),
+ (0.6196078431372549, 0.38823529411764707, 0.7098039215686275),
+ (0.8313725490196079, 0.47843137254901963, 0.0),
+ (0.5803921568627451, 0.0, 0.5803921568627451),
+ (0.25882352941176473, 0.6196078431372549, 0.6901960784313725),
+ (0.3411764705882353, 0.09019607843137255, 0.5607843137254902),
+ (0.0, 0.788235294117647, 0.0),
+ (0.4392156862745098, 0.8313725490196079, 1.0),
+ (1.0, 1.0, 0.7803921568627451),
+ (0.8509803921568627, 1.0, 0.7803921568627451),
+ (0.7803921568627451, 1.0, 0.7803921568627451),
+ (0.6392156862745098, 1.0, 0.7803921568627451),
+ (0.5607843137254902, 1.0, 0.7803921568627451),
+ (0.3803921568627451, 1.0, 0.7803921568627451),
+ (0.27058823529411763, 1.0, 0.7803921568627451),
+ (0.18823529411764706, 1.0, 0.7803921568627451),
+ (0.12156862745098039, 1.0, 0.7803921568627451),
+ (0.0, 1.0, 0.611764705882353),
+ (0.0, 0.9019607843137255, 0.4588235294117647),
+ (0.0, 0.8313725490196079, 0.3215686274509804),
+ (0.0, 0.7490196078431373, 0.2196078431372549),
+ (0.0, 0.6705882352941176, 0.1411764705882353),
+ (0.30196078431372547, 0.7607843137254902, 1.0),
+ (0.30196078431372547, 0.6509803921568628, 1.0),
+ (0.12941176470588237, 0.5803921568627451, 0.8392156862745098),
+ (0.14901960784313725, 0.49019607843137253, 0.6705882352941176),
+ (0.14901960784313725, 0.4, 0.5882352941176471),
+ (0.09019607843137255, 0.32941176470588235, 0.5294117647058824),
+ (0.8156862745098039, 0.8156862745098039, 0.8784313725490196),
+ (1.0, 0.8196078431372549, 0.13725490196078433),
+ (0.7215686274509804, 0.7215686274509804, 0.8156862745098039),
+ (0.6509803921568628, 0.32941176470588235, 0.30196078431372547),
+ (0.3411764705882353, 0.34901960784313724, 0.3803921568627451),
+ (0.6196078431372549, 0.30980392156862746, 0.7098039215686275),
+ (0.6705882352941176, 0.3607843137254902, 0.0),
+ (0.4588235294117647, 0.30980392156862746, 0.27058823529411763),
+ (0.25882352941176473, 0.5098039215686274, 0.5882352941176471),
+ (0.25882352941176473, 0.0, 0.4),
+ (0.0, 0.49019607843137253, 0.0),
+ (0.4392156862745098, 0.6705882352941176, 0.9803921568627451),
+ (0.0, 0.7294117647058823, 1.0),
+ (0.0, 0.6313725490196078, 1.0),
+ (0.0, 0.5607843137254902, 1.0),
+ (0.0, 0.5019607843137255, 1.0),
+ (0.0, 0.4196078431372549, 1.0),
+ (0.32941176470588235, 0.3607843137254902, 0.9490196078431372),
+ (0.47058823529411764, 0.3607843137254902, 0.8901960784313725),
+ (0.5411764705882353, 0.30980392156862746, 0.8901960784313725),
+ (0.6313725490196078, 0.21176470588235294, 0.8313725490196079),
+ (0.7019607843137254, 0.12156862745098039, 0.8313725490196079),
+ (0.7019607843137254, 0.12156862745098039, 0.7294117647058823),
+ (0.7019607843137254, 0.050980392156862744, 0.6509803921568628),
+ (0.7411764705882353, 0.050980392156862744, 0.5294117647058824),
+ (0.7803921568627451, 0.0, 0.4),
+ (0.8, 0.0, 0.34901960784313724),
+ (0.8196078431372549, 0.0, 0.30980392156862746),
+ (0.8509803921568627, 0.0, 0.27058823529411763),
+ (0.8784313725490196, 0.0, 0.2196078431372549),
+ (0.9019607843137255, 0.0, 0.1803921568627451),
+ (0.9215686274509803, 0.0, 0.14901960784313725)])

orgui/datautils/xrayutils/test/__init__.py

@@ -0,0 +1,57 @@
+# -*- coding: utf-8 -*-
+# /*##########################################################################
+#
+# Copyright (c) 2020-2024 Timo Fuchs
+#
+# Permission is hereby granted, free of charge, to any person obtaining a copy
+# of this software and associated documentation files (the "Software"), to deal
+# in the Software without restriction, including without limitation the rights
+# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+# copies of the Software, and to permit persons to whom the Software is
+# furnished to do so, subject to the following conditions:
+#
+# The above copyright notice and this permission notice shall be included in
+# all copies or substantial portions of the Software.
+#
+# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
+# THE SOFTWARE.
+#
+# ###########################################################################*/
+__author__ = "Timo Fuchs"
+__copyright__ = "Copyright 2020-2024 Timo Fuchs"
+__license__ = "MIT License"
+__version__ = "1.0.0"
+__maintainer__ = "Timo Fuchs"
+__email__ = "fuchs@physik.uni-kiel.de"
+
+import logging
+
+
+try:
+    import pytest
+except ImportError:
+    logging.getLogger(__name__).error(
+        "pytest is required to run the tests, please install it.")
+    raise
+
+def run_tests(module: str='silx', verbosity: int=0, args=()):
+    """Run tests
+
+    :param module: Name of the silx module to test (default: 'silx')
+    :param verbosity: Requested level of verbosity
+    :param args: List of extra arguments to pass to `pytest`
+    """
+    return pytest.main([
+        '--pyargs',
+        module,
+        '--verbosity',
+        str(verbosity),
+        '-o python_files=["test/test*.py","test/Test*.py"]',
+        '-o python_classes=["Test"]',
+        '-o python_functions=["Test"]',
+    ] + list(args))

orgui/datautils/xrayutils/test/test_CTRcalc.py

@@ -0,0 +1,152 @@
+# -*- coding: utf-8 -*-
+# /*##########################################################################
+#
+# Copyright (c) 2020-2024 Timo Fuchs
+#
+# Permission is hereby granted, free of charge, to any person obtaining a copy
+# of this software and associated documentation files (the "Software"), to deal
+# in the Software without restriction, including without limitation the rights
+# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+# copies of the Software, and to permit persons to whom the Software is
+# furnished to do so, subject to the following conditions:
+#
+# The above copyright notice and this permission notice shall be included in
+# all copies or substantial portions of the Software.
+#
+# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
+# THE SOFTWARE.
+#
+# ###########################################################################*/
+__author__ = "Timo Fuchs"
+__copyright__ = "Copyright 2020-2024 Timo Fuchs"
+__license__ = "MIT License"
+__version__ = "1.0.0"
+__maintainer__ = "Timo Fuchs"
+__email__ = "fuchs@physik.uni-kiel.de"
+
+import unittest
+
+from .. import CTRcalc, CTRplotutil
+from ... import util
+
+import numpy as np
+import os
+
+
+class TestReadSXRDCrystal(unittest.TestCase):
+
+    xpr_file = """E = 68.00000 keV
+# UnitCell relaxations
+0000 occupancy = 1.00000 +- nan
+return
+Coherent 1.00000   1.00000 2.00000 3.00000 4.00000 5.00000 6.00000 7.00000 8.00000 9.00000 10.00000 11.00000 0.00000
+2.7748 2.7748 3.9242 90.0000 90.0000 90.0000
+Name   x/frac     y/frac     z/frac     iDW     oDW      occup
+00  Pt  (0.00000 +- nan)  (0.00000 +- nan)  (0.00249 +- 0.00007)  (0.4871 +- nan)  (0.5663 +- nan)  (1.0000 +- nan)
+01  Pt  (0.50000 +- nan)  (0.50000 +- nan)  (0.51591 +- 0.00010)  (0.7070 +- nan)  (0.8379 +- nan)  (1.0000 +- nan)
+
+# UnitCell adsorbates
+0001 occupancy = 1.00000 +- nan
+return
+Coherent 0.50000   1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000
+Coherent 0.50000   0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000
+2.7748 2.7748 3.9242 90.0000 90.0000 90.0000
+Name   x/frac     y/frac     z/frac     iDW     oDW      occup
+00  O  (0.00000 +- nan)  (0.50000 +- nan)  (1.00100 +- nan)  (0.4350 +- nan)  (0.4350 +- nan)  (0.0000 +- nan)
+
+# UnitCell bulk
+return
+Coherent 1.00000   1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000
+2.7748 2.7748 3.9242 90.0000 90.0000 90.0000
+Name   x/frac     y/frac     z/frac     iDW     oDW      occup
+00  Pt  (0.00000 +- nan)  (0.00000 +- nan)  (-1.00000 +- nan)  (0.4350 +- nan)  (0.4350 +- nan)  (1.0000 +- nan)
+01  Pt  (0.50000 +- nan)  (0.50000 +- nan)  (-0.50000 +- nan)  (0.4350 +- nan)  (0.4350 +- nan)  (1.0000 +- nan)
+"""
+
+    xpr_file_orig = """E = 68.00000 keV
+# UnitCell relaxations
+0000 occupancy = 1.00000 +- nan
+return
+Coherent 1.00000   1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000
+2.7748 2.7748 3.9242 90.0000 90.0000 90.0000
+Name   x/frac     y/frac     z/frac     iDW     oDW      occup
+00  Pt  (0.00000 +- nan)  (0.00000 +- nan)  (0.00249 +- 0.00007)  (0.4871 +- nan)  (0.5663 +- nan)  (1.0000 +- nan)
+01  Pt  (0.50000 +- nan)  (0.50000 +- nan)  (0.51591 +- 0.00010)  (0.7070 +- nan)  (0.8379 +- nan)  (1.0000 +- nan)
+
+# UnitCell adsorbates
+0001 occupancy = 1.00000 +- nan
+return
+Coherent 0.50000   1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000
+Coherent 0.50000   0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000
+2.7748 2.7748 3.9242 90.0000 90.0000 90.0000
+Name   x/frac     y/frac     z/frac     iDW     oDW      occup
+00  O  (0.00000 +- nan)  (0.50000 +- nan)  (1.00100 +- nan)  (0.4350 +- nan)  (0.4350 +- nan)  (0.0000 +- nan)
+
+# UnitCell bulk
+return
+Coherent 1.00000   1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000
+2.7748 2.7748 3.9242 90.0000 90.0000 90.0000
+Name   x/frac     y/frac     z/frac     iDW     oDW      occup
+00  Pt  (0.00000 +- nan)  (0.00000 +- nan)  (-1.00000 +- nan)  (0.4350 +- nan)  (0.4350 +- nan)  (1.0000 +- nan)
+01  Pt  (0.50000 +- nan)  (0.50000 +- nan)  (-0.50000 +- nan)  (0.4350 +- nan)  (0.4350 +- nan)  (1.0000 +- nan)
+"""
+
+    def testFromStr(self):
+        xtal = CTRcalc.SXRDCrystal.fromStr(TestReadSXRDCrystal.xpr_file)
+        self.assertIsInstance(xtal['relaxations'], CTRcalc.UnitCell)
+        with self.assertRaises(ValueError):
+            uc = xtal['notexisting']
+        self.assertEqual(str(xtal), TestReadSXRDCrystal.xpr_file)
+        
+        self.assertTrue(np.array_equal(xtal['relaxations'].coherentDomainMatrix[0], 
+            np.array([[1.00000, 2.00000, 3.00000, 10.00000], 
+                      [4.00000, 5.00000, 6.00000, 11.00000],
+                      [7.00000, 8.00000, 9.00000, 0.00000]])))
+    
+    def testFromFile(self):
+        fp = os.path.split(__file__)[0]
+        xtal = CTRcalc.SXRDCrystal.fromFile(os.path.join(fp,"testdata/0V12_calculated.xpr"))
+        self.assertEqual(str(xtal), TestReadSXRDCrystal.xpr_file_orig)
+        
+    
+    
+class TestCTRcalculationNumPy(unittest.TestCase):
+    def setUp(self):
+        fp = os.path.split(__file__)[0]
+        self.xtal_unitcells = CTRcalc.SXRDCrystal.fromFile(os.path.join(fp,"testdata/0V12_calculated.xpr"))
+        self.CTRs = CTRplotutil.CTRCollection.fromANAROD(os.path.join(fp,"testdata/0V12_calculated.dat"), RODexport=True)
+        pt100 = CTRcalc.UnitCell([3.9242, 3.9242, 3.9242] ,[90.0000 ,90.0000, 90.0000])
+        self.xtal_unitcells.setGlobalReferenceUnitCell(pt100,util.z_rotation(np.deg2rad(45.)))
+        CTRcalc.HAS_NUMBA_ACCEL = False
+        
+    def testStructureFactorEqual(self):
+        calc_CTRs = self.CTRs.generateCollectionFromXtal(self.xtal_unitcells)
+
+        for calc, reference in zip(calc_CTRs, self.CTRs):
+            self.assertTrue(np.allclose(calc.sfI, reference.sfI, rtol=1e-02))
+        
+        
+class TestCTRcalculationNumba(unittest.TestCase):
+    def setUp(self):
+        fp = os.path.split(__file__)[0]
+        self.xtal_unitcells = CTRcalc.SXRDCrystal.fromFile(os.path.join(fp,"testdata/0V12_calculated.xpr"))
+        self.CTRs = CTRplotutil.CTRCollection.fromANAROD(os.path.join(fp,"testdata/0V12_calculated.dat"), RODexport=True)
+        pt100 = CTRcalc.UnitCell([3.9242, 3.9242, 3.9242] ,[90.0000 ,90.0000, 90.0000])
+        self.xtal_unitcells.setGlobalReferenceUnitCell(pt100,util.z_rotation(np.deg2rad(45.)))
+        if hasattr(CTRcalc, "_CTRcalc_accel"):
+            CTRcalc.HAS_NUMBA_ACCEL = True
+        else:
+            raise Exception("Can not perform Numba tests: _CTRcalc_accel library not imported. Is Numba installed?")
+            
+    def testStructureFactorEqual(self):
+        calc_CTRs = self.CTRs.generateCollectionFromXtal(self.xtal_unitcells)
+
+        for calc, reference in zip(calc_CTRs, self.CTRs):
+            self.assertTrue(np.allclose(calc.sfI, reference.sfI, rtol=1e-02))
+        
+