#
# ChangeLog for tests/regression/Fragmentation/AnalyseFragmentationResults/pre
#
# Generated by Trac 1.4.4
# Mar 21, 2025, 9:18:06 PM

Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber <heber@…> [16c6f7]
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (modified)
	* tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified)
	* tests/regression/Potential/FitPartialCharges/post/water.particles (modified)
	* tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (modified)
	* tests/regression/Potential/FitPartialCharges/pre/measurement_function.py (added)
	* tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified)
	* tests/regression/Potential/FitPotential/pre/angle_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/angle_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/harmonic_homology.dat (deleted)
	* tests/regression/Potential/FitPotential/pre/improper_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/improper_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/length_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/length_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/lj_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/lj_homology.dat (modified)
	* tests/regression/Potential/FitPotential/pre/measurement_function.py (added)
	* tests/regression/Potential/FitPotential/pre/torsion_common.pdb (added)
	* tests/regression/Potential/FitPotential/pre/torsion_homology.dat (modified)
	* tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified)

	TESTFIX: Recreated fragmentation results and homology containers for ...


Thu, 11 Feb 2016 08:03:36 GMT Frederik Heber <heber@…> [d93d2c]
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenhistogram.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenvalues.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Energy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Forces.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_IndexedEnergy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeEnergy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeForces.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGEnergy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGForces.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenhistogram.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenvalues.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Energy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Forces.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_IndexedEnergy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeForces.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGEnergy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGForces.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenhistogram.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenvalues.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Energy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Forces.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)

	FIX: Long-range forces were not added onto atom's forces.

	- this ...


Thu, 17 Oct 2013 07:24:42 GMT Frederik Heber <heber@…> [d29b31]
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeEnergy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified)

	Longrange energy is now also calculated for level 1.

	- level 1 sum ...


Thu, 17 Oct 2013 07:24:41 GMT Frederik Heber <heber@…> [6531a7]
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Energy.dat (deleted)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Forces.dat (deleted)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_IndexedEnergy.dat (deleted)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_LongRangeEnergy.dat (deleted)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Times.dat (deleted)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_VMGEnergy.dat (deleted)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenhistogram.dat (moved)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenvalues.dat (moved)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Energy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Forces.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_IndexedEnergy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeEnergy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGEnergy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenhistogram.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenvalues.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Energy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Forces.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_IndexedEnergy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGEnergy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults.dat (deleted)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)

	Split regression test on analysing long range results into OBC and ...


Fri, 03 May 2013 09:46:45 GMT Frederik Heber <heber@…> [e2925fd]
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.cpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.hpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified)
	* src/Fragmentation/Summation/Containers/VMGData.cpp (modified)
	* src/Fragmentation/Summation/Containers/VMGData.hpp (modified)
	* src/Fragmentation/Summation/Containers/VMGDataFused.hpp (modified)
	* src/Fragmentation/Summation/Containers/VMGDataMap.hpp (modified)
	* src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (modified)
	* src/Fragmentation/Summation/Converter/DataConverter.hpp (modified)
	* src/Jobs/InterfaceVMGJob.cpp (modified)
	* src/Jobs/InterfaceVMGJob.hpp (modified)
	* src/Jobs/VMGJob.cpp (modified)
	* src/Jobs/VMGJob.hpp (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Eigenhistogram.dat (moved)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Eigenvalues.dat (moved)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Energy.dat (moved)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Forces.dat (moved)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_LongRangeEnergy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Times.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_VMGEnergy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenhistogram.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenvalues.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Energy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Forces.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (moved)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (moved)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)

	Split long-range calculations into two parts to overcome ...


Wed, 01 May 2013 07:52:55 GMT Frederik Heber <heber@…> [6ff62c]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.hpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.cpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.hpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData.cpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData.hpp (modified)
	* src/Jobs/MPQCJob.hpp (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenhistogram.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenvalues.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Energy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentResults.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)

	Added DoValenceOnly has new option to FragmentationAutomationAction.
 ...


Mon, 15 Apr 2013 18:13:22 GMT Frederik Heber <heber@…> [55e1bc]
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified)
	* src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Energy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Times.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentResults.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (added)
	* tests/regression/Fragmentation/testsuite-fragmentation.at (modified)
	* tests/regression/Makefile.am (modified)

	FragmentationResultContainer is serializable.

	- ...