#
# ChangeLog for src/Fragmentation/Automation/FragmentationResults.cpp
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# Generated by Trac 1.4.4
# Jan 1, 2025, 5:14:36 PM

Mon, 15 Apr 2013 10:28:25 GMT Frederik Heber <heber@…> [bae7bc]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified)
	* src/Actions/FragmentationAction/ParseFragmentJobsAction.cpp (added)
	* src/Actions/FragmentationAction/ParseFragmentJobsAction.def (added)
	* src/Actions/FragmentationAction/ParseFragmentJobsAction.hpp (added)
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/Makefile.am (modified)
	* src/Fragmentation/Automation/FragmentJobQueue.cpp (modified)
	* src/Fragmentation/Automation/FragmentJobQueue.hpp (modified)
	* src/Fragmentation/Automation/FragmentationChargeDensity.cpp (modified)
	* src/Fragmentation/Automation/FragmentationChargeDensity.hpp (modified)
	* src/Fragmentation/Automation/FragmentationResults.cpp (modified)
	* src/Fragmentation/Automation/FragmentationResults.hpp (modified)

	Outsourced parsing of fragment files into ParseFragmentJobsAction ...


Fri, 14 Dec 2012 17:39:42 GMT Frederik Heber <heber@…> [2dd305]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/FragmentationResults.cpp (modified)
	* src/Fragmentation/Automation/FragmentationResults.hpp (modified)

	Split FragmentResults functionality in cstor into cstor and ...


Fri, 14 Dec 2012 17:39:41 GMT Frederik Heber <heber@…> [17c03f]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/FragmentationChargeDensity.cpp (modified)
	* src/Fragmentation/Automation/FragmentationResults.cpp (modified)
	* src/Fragmentation/Automation/Makefile.am (modified)
	* src/Fragmentation/Automation/parseKeySetFile.cpp (added)
	* src/Fragmentation/Automation/parseKeySetFile.hpp (added)

	Extracted parseKeySetFile from FragmentationResults, ...


Fri, 14 Dec 2012 17:39:41 GMT Frederik Heber <heber@…> [b8f0b25]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/FragmentationChargeDensity.cpp (modified)
	* src/Fragmentation/Automation/FragmentationChargeDensity.hpp (modified)
	* src/Fragmentation/Automation/FragmentationResults.cpp (modified)
	* src/Fragmentation/Automation/FragmentationResults.hpp (modified)
	* src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified)
	* src/Fragmentation/Summation/AllLevelSummator.hpp (modified)
	* src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified)
	* src/Fragmentation/Summation/SumUpPerLevel.hpp (modified)

	Extended FragmentResults and FragmentationChargeDensity to contain ...


Mon, 10 Dec 2012 10:10:59 GMT Frederik Heber <heber@…> [67fec1]
	* src/Fragmentation/Automation/FragmentationResults.cpp (modified)
	* src/Jobs/VMGDataFused.hpp (modified)
	* src/Jobs/VMGDataMap.hpp (modified)
	* src/Jobs/VMGData_printKeyNames.hpp (modified)

	Changed VMGDataMap to contain entries for electron, nuclei, and total ...


Mon, 10 Dec 2012 10:10:59 GMT Frederik Heber <heber@…> [5a5196]
	* src/Fragmentation/Automation/FragmentationResults.cpp (modified)
	* src/Fragmentation/Automation/FragmentationResults.hpp (modified)

	FIX: Now we OrthogonalSumPerLevel potential * charge per fragment.
 ...


Mon, 10 Dec 2012 10:10:59 GMT Frederik Heber <heber@…> [d4f31f]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/FragmentationResults.cpp (modified)

	FIX: FragmentResults now sums up long-range correction only for level ...


Mon, 10 Dec 2012 10:10:58 GMT Frederik Heber <heber@…> [19c50e]
	* src/Fragmentation/Automation/FragmentationResults.cpp (modified)
	* src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified)
	* src/Fragmentation/Summation/AllLevelSummator.hpp (modified)
	* src/Fragmentation/Summation/IndexSetContainer.cpp (modified)
	* src/Fragmentation/Summation/IndexSetContainer.hpp (modified)
	* src/Fragmentation/Summation/Makefile.am (modified)
	* src/Fragmentation/Summation/OrthogonalFullSummator.hpp (deleted)
	* src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified)
	* src/Fragmentation/Summation/SortedVector.hpp (modified)
	* src/Fragmentation/Summation/SubsetMap.cpp (modified)
	* src/Fragmentation/Summation/SubsetMap.hpp (modified)
	* src/Fragmentation/Summation/SumUpPerLevel.hpp (modified)
	* src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (modified)
	* src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified)

	IndexSetContainer now treats super set specially.

	- The super set ...


Mon, 10 Dec 2012 10:10:58 GMT Frederik Heber <heber@…> [376a3b]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/FragmentationResults.cpp (added)
	* src/Fragmentation/Automation/FragmentationResults.hpp (added)
	* src/Fragmentation/Automation/Makefile.am (modified)

	Added FragmentationResults as a container to hold final fragmentation ...