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# ChangeLog for tests/regression/Fragmentation/AnalyseFragmentationResults/pre
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# Generated by Trac 1.4.4
# Apr 1, 2025, 12:59:52 AM

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.

	- ...