#
# ChangeLog for tests/regression/Fragmentation/AnalyseFragmentationResults/post
#
# Generated by Trac 1.4.4
# Mar 21, 2025, 9:19:00 PM

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 ...


Thu, 17 Oct 2013 07:24:25 GMT Frederik Heber <heber@…> [c8d13f5]
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp (modified)
	* src/Fragmentation/Summation/IndexSet.hpp (modified)
	* src/Fragmentation/Summation/writeIndexedTable.hpp (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_IndexedEnergy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat (modified)

	Summed up results are now handed-over to FragmentationResultContainer ...


Thu, 17 Oct 2013 07:24:25 GMT Frederik Heber <heber@…> [47cee7]
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Fragmentation/Summation/HeaderPrinter.hpp (modified)
	* src/Fragmentation/Summation/Makefile.am (modified)
	* src/Fragmentation/Summation/ValuePrinter.hpp (modified)
	* src/Fragmentation/Summation/writeIndexedTable.hpp (added)
	* src/Fragmentation/Summation/writeTable.hpp (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_IndexedEnergy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)

	Writing out energy file with value and contribution per index set

	- ...


Tue, 09 Jul 2013 06:21:05 GMT Frederik Heber <heber@…> [e5ebaf]
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Fragmentation/Summation/SetValues/IndexedVectors.hpp (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/alkane-3.data (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)

	Forces obtained from fragmentation summation are now set.

	- i.e. ...


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 18:13:36 GMT Frederik Heber <heber@…> [eb32b6]
	* src/Fragmentation/Summation/SetValues/Eigenvalues.cpp (modified)
	* src/Fragmentation/Summation/SetValues/Eigenvalues.hpp (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenvalues.dat (modified)

	Eigenvalue summation uses two sets: added and subtracted values.

	- ...


Mon, 15 Apr 2013 18:13:36 GMT Frederik Heber <heber@…> [5c867e]
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCDataFused.hpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCDataMap.hpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData_printKeyNames.hpp (modified)
	* src/Fragmentation/Summation/Converter/DataConverter.hpp (modified)
	* src/Fragmentation/Summation/SetValues/Eigenvalues.cpp (added)
	* src/Fragmentation/Summation/SetValues/Eigenvalues.hpp (added)
	* src/Fragmentation/Summation/SetValues/Histogram.hpp (modified)
	* src/Fragmentation/Summation/SetValues/Makefile.am (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenhistogram.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenvalues.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)

	Added new SetValue Eigenvalues to just add up the set of eigenvalues. ...


Mon, 15 Apr 2013 18:13:36 GMT Frederik Heber <heber@…> [e95c8b]
	* src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenvalues.dat (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)

	Re-added printing of eigenvalues as histogram.

	- TEST: added check ...


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.

	- ...