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Source code changes of the file "test_suite/system_tests/palmer.py" between
relax-4.1.3.src.tar.bz2 and relax-5.0.0.src.tar.bz2

About: relax allows the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported.

palmer.py  (relax-4.1.3.src.tar.bz2):palmer.py  (relax-5.0.0.src.tar.bz2)
############################################################################### ###############################################################################
# # # #
# Copyright (C) 2008 Sebastien Morin # # Copyright (C) 2008 Sebastien Morin #
# Copyright (C) 2008-2009,2012-2014,2017 Edward d'Auvergne # # Copyright (C) 2008-2009,2012-2014,2017,2020 Edward d'Auvergne #
# # # #
# This file is part of the program relax (http://www.nmr-relax.com). # # This file is part of the program relax (http://www.nmr-relax.com). #
# # # #
# This program is free software: you can redistribute it and/or modify # # This program is free software: you can redistribute it and/or modify #
# it under the terms of the GNU General Public License as published by # # it under the terms of the GNU General Public License as published by #
# the Free Software Foundation, either version 3 of the License, or # # the Free Software Foundation, either version 3 of the License, or #
# (at your option) any later version. # # (at your option) any later version. #
# # # #
# This program is distributed in the hope that it will be useful, # # This program is distributed in the hope that it will be useful, #
# but WITHOUT ANY WARRANTY; without even the implied warranty of # # but WITHOUT ANY WARRANTY; without even the implied warranty of #
skipping to change at line 253 skipping to change at line 253
models = ['m2', 'm2', 'm2'] models = ['m2', 'm2', 'm2']
params = [['s2', 'te'], ['s2', 'te'], ['s2', 'te']] params = [['s2', 'te'], ['s2', 'te'], ['s2', 'te']]
s2 = [0.755, 0.761, 0.787] s2 = [0.755, 0.761, 0.787]
if binary == 'linux-i386-gcc': if binary == 'linux-i386-gcc':
te = [52.195, 29.356, 12.678] te = [52.195, 29.356, 12.678]
elif binary == 'linux-i386-pgf': elif binary == 'linux-i386-pgf':
te = [52.197, 29.361, 12.677] te = [52.197, 29.361, 12.677]
elif binary == 'mac-i386': elif binary == 'mac-i386':
te = [52.197, 29.357, 12.676] te = [52.197, 29.357, 12.676]
elif binary == 'linux-x86_64-gcc': elif binary == 'linux-x86_64-gcc':
te = [52.194, 29.359, 12.677] te = [52.194, 29.351, 12.673]
chi2 = [7.254, 8.0437, 0.5327] chi2 = [7.254, 8.0437, 0.5327]
if binary in ['mac-i386', 'linux-x86_64-gcc']: if binary in ['mac-i386', 'linux-x86_64-gcc']:
chi2 = [7.254, 8.044, 0.5327] chi2 = [7.254, 8.044, 0.5327]
# Checks for the final mfout file reading. # Checks for the final mfout file reading.
for spin_index in range(3): for spin_index in range(3):
# Get the spin. # Get the spin.
spin = return_spin(spin_id=spin_names[spin_index], pipe='aic') spin = return_spin(spin_id=spin_names[spin_index], pipe='aic')
# Checks. # Checks.
skipping to change at line 278 skipping to change at line 278
self.assertEqual(spin.s2s, None) self.assertEqual(spin.s2s, None)
if te[spin_index]: if te[spin_index]:
self.assertAlmostEqual(spin.te * 1e12, te[spin_index]) self.assertAlmostEqual(spin.te * 1e12, te[spin_index])
self.assertEqual(spin.tf, None) self.assertEqual(spin.tf, None)
self.assertEqual(spin.ts, None) self.assertEqual(spin.ts, None)
self.assertEqual(spin.rex, None) self.assertEqual(spin.rex, None)
self.assertAlmostEqual(spin.chi2, chi2[spin_index]) self.assertAlmostEqual(spin.chi2, chi2[spin_index])
# Final global values. # Final global values.
final_pipe = pipes.get_pipe('aic') final_pipe = pipes.get_pipe('aic')
self.assertEqual(final_pipe.chi2, 15.8304)
if binary == 'linux-i386-gcc': if binary == 'linux-i386-gcc':
self.assertEqual(final_pipe.chi2, 15.8304)
self.assertAlmostEqual(final_pipe.diff_tensor.tm, 8.443) self.assertAlmostEqual(final_pipe.diff_tensor.tm, 8.443)
self.assertAlmostEqual(final_pipe.diff_tensor.Dratio, 1.053) self.assertAlmostEqual(final_pipe.diff_tensor.Dratio, 1.053)
self.assertAlmostEqual(final_pipe.diff_tensor.theta * 360 / 2.0 / pi , 68.592) self.assertAlmostEqual(final_pipe.diff_tensor.theta * 360 / 2.0 / pi , 68.592)
self.assertAlmostEqual(final_pipe.diff_tensor.phi * 360 / 2.0 / pi, 73.756) self.assertAlmostEqual(final_pipe.diff_tensor.phi * 360 / 2.0 / pi, 73.756)
elif binary == 'linux-i386-pgf': elif binary == 'linux-i386-pgf':
self.assertEqual(final_pipe.chi2, 15.8304)
self.assertAlmostEqual(final_pipe.diff_tensor.tm, 8.443) self.assertAlmostEqual(final_pipe.diff_tensor.tm, 8.443)
self.assertAlmostEqual(final_pipe.diff_tensor.Dratio, 1.053) self.assertAlmostEqual(final_pipe.diff_tensor.Dratio, 1.053)
self.assertAlmostEqual(final_pipe.diff_tensor.theta * 360 / 2.0 / pi , 68.864) self.assertAlmostEqual(final_pipe.diff_tensor.theta * 360 / 2.0 / pi , 68.864)
self.assertAlmostEqual(final_pipe.diff_tensor.phi * 360 / 2.0 / pi, 73.913) self.assertAlmostEqual(final_pipe.diff_tensor.phi * 360 / 2.0 / pi, 73.913)
elif binary == 'mac-i386': elif binary == 'mac-i386':
self.assertEqual(final_pipe.chi2, 15.8304)
self.assertAlmostEqual(final_pipe.diff_tensor.tm, 8.459) self.assertAlmostEqual(final_pipe.diff_tensor.tm, 8.459)
self.assertAlmostEqual(final_pipe.diff_tensor.Dratio, 1.049) self.assertAlmostEqual(final_pipe.diff_tensor.Dratio, 1.049)
self.assertAlmostEqual(final_pipe.diff_tensor.theta * 360 / 2.0 / pi , 64.611) self.assertAlmostEqual(final_pipe.diff_tensor.theta * 360 / 2.0 / pi , 64.611)
self.assertAlmostEqual(final_pipe.diff_tensor.phi * 360 / 2.0 / pi, 79.281) self.assertAlmostEqual(final_pipe.diff_tensor.phi * 360 / 2.0 / pi, 79.281)
elif binary == 'linux-x86_64-gcc': elif binary == 'linux-x86_64-gcc':
self.assertAlmostEqual(final_pipe.diff_tensor.tm, 8.445) self.assertEqual(final_pipe.chi2, 15.8308)
self.assertAlmostEqual(final_pipe.diff_tensor.Dratio, 1.052) self.assertAlmostEqual(final_pipe.diff_tensor.tm, 8.394)
self.assertAlmostEqual(final_pipe.diff_tensor.theta * 360 / 2.0 / pi self.assertAlmostEqual(final_pipe.diff_tensor.Dratio, 1.073)
, 68.245) self.assertAlmostEqual(final_pipe.diff_tensor.theta * 360 / 2.0 / pi
self.assertAlmostEqual(final_pipe.diff_tensor.phi * 360 / 2.0 / pi, , 77.152)
74.290) self.assertAlmostEqual(final_pipe.diff_tensor.phi * 360 / 2.0 / pi,
63.848)
 End of changes. 7 change blocks. 
3 lines changed or deleted 5 lines changed or added

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