# # ChangeLog for src/Fragmentation/Summation # # Generated by Trac 1.4.4 # Mar 28, 2025, 12:22:13 AM Tue, 16 Apr 2013 06:30:39 GMT Frederik Heber [214240] * src/Actions/Makefile.am (modified) * src/Analysis/Makefile.am (modified) * src/Atom/Makefile.am (modified) * src/Element/Makefile.am (modified) * src/Filling/Makefile.am (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/Summation/Containers/Makefile.am (modified) * src/Fragmentation/Summation/Converter/Makefile.am (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/Makefile.am (modified) * src/FunctionApproximation/Makefile.am (modified) * src/Graph/Makefile.am (modified) * src/Helpers/Makefile.am (modified) * src/LinkedCell/Makefile.am (modified) * src/Parameters/Makefile.am (modified) * src/Parser/Makefile.am (modified) * src/Potentials/Makefile.am (modified) * src/RandomNumbers/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/UIElements/Makefile.am (modified) FIX: Most of the includedirs were wrongly set. - each just needs to ... Mon, 15 Apr 2013 18:13:46 GMT Frederik Heber [a3fc46] * src/Fragmentation/Summation/Containers/MPQCData_printKeyNames.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summation_impl.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) FIX: Fixed printKeyName inclusions a bit. - they are now inline ... Mon, 15 Apr 2013 18:13:46 GMT Frederik Heber [1b5a40] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Summation/IndexSetContainer.cpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/SetValues/Histogram.cpp (modified) * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/Summation_impl.hpp (modified) VERBOSE: Changed verbosity of Summation process to make a lot less ... Mon, 15 Apr 2013 18:13:36 GMT Frederik 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 [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 [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 18:13:36 GMT Frederik Heber [658485] * src/Fragmentation/Summation/SetValues/Histogram.cpp (modified) Switched off automatic bin width calculation in Histogram. Mon, 15 Apr 2013 18:13:22 GMT Frederik 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. - ... Mon, 15 Apr 2013 18:13:22 GMT Frederik Heber [a3427f] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (added) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def (added) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.hpp (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (added) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (added) * src/Fragmentation/Summation/Containers/Makefile.am (modified) Split FragmentationAutomationAction into calculation and analysis. ... Mon, 15 Apr 2013 18:13:22 GMT Frederik Heber [fbf143] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.hpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Homology/HomologyContainer.hpp (modified) * src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/SetValues/unittests/Makefile.am (deleted) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (moved) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp (moved) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (moved) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp (moved) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (moved) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp (moved) * src/Fragmentation/Summation/Containers/MPQCData.cpp (moved) * src/Fragmentation/Summation/Containers/MPQCData.hpp (moved) * src/Fragmentation/Summation/Containers/MPQCDataFused.hpp (moved) * src/Fragmentation/Summation/Containers/MPQCDataMap.hpp (moved) * src/Fragmentation/Summation/Containers/MPQCData_printKeyNames.hpp (moved) * src/Fragmentation/Summation/Containers/Makefile.am (moved) * src/Fragmentation/Summation/Containers/VMGData.cpp (moved) * src/Fragmentation/Summation/Containers/VMGData.hpp (moved) * src/Fragmentation/Summation/Containers/VMGDataFused.hpp (moved) * src/Fragmentation/Summation/Containers/VMGDataMap.hpp (moved) * src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (moved) * src/Fragmentation/Summation/Containers/createMatrixNrLookup.cpp (moved) * src/Fragmentation/Summation/Containers/createMatrixNrLookup.hpp (moved) * src/Fragmentation/Summation/Containers/extractJobIds.hpp (moved) * src/Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.cpp (moved) * src/Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.hpp (moved) * src/Fragmentation/Summation/Containers/unittests/Makefile.am (moved) * src/Fragmentation/Summation/Converter/DataConverter.hpp (moved) * src/Fragmentation/Summation/Converter/Makefile.am (moved) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/SetValues/Fragment.cpp (moved) * src/Fragmentation/Summation/SetValues/Fragment.hpp (moved) * src/Fragmentation/Summation/SetValues/Histogram.cpp (moved) * src/Fragmentation/Summation/SetValues/Histogram.hpp (moved) * src/Fragmentation/Summation/SetValues/IndexedVectors.cpp (moved) * src/Fragmentation/Summation/SetValues/IndexedVectors.hpp (moved) * src/Fragmentation/Summation/SetValues/Makefile.am (moved) * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (moved) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (moved) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (moved) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp (moved) * src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp (moved) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (moved) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp (moved) * src/Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.cpp (moved) * src/Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.hpp (moved) * src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.cpp (moved) * src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.hpp (moved) * src/Fragmentation/Summation/SetValues/unittests/Makefile.am (added) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.cpp (moved) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.hpp (moved) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (moved) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.hpp (moved) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) * src/Fragmentation/parseKeySetFile.cpp (moved) * src/Fragmentation/parseKeySetFile.hpp (moved) * src/Fragmentation/unittests/Makefile.am (modified) * src/FunctionApproximation/Extractors.hpp (modified) * src/FunctionApproximation/TrainingData.cpp (modified) * src/Jobs/InterfaceVMGDebugGridJob.hpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCCommandJob.hpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGDebugGridJob.hpp (modified) * src/Jobs/VMGJob.hpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) * src/LevMartester.cpp (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/unittests/Makefile.am (modified) Placed Containers, Converter, and SetValues as subfolders into ... Mon, 15 Apr 2013 18:13:22 GMT Frederik Heber [8e84fe] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.hpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Automation/SpecificFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Containers/FragmentationChargeDensity.cpp (moved) * src/Fragmentation/Containers/FragmentationChargeDensity.hpp (moved) * src/Fragmentation/Containers/FragmentationLongRangeResults.cpp (moved) * src/Fragmentation/Containers/FragmentationLongRangeResults.hpp (moved) * src/Fragmentation/Containers/FragmentationShortRangeResults.cpp (moved) * src/Fragmentation/Containers/FragmentationShortRangeResults.hpp (moved) * src/Fragmentation/Containers/MPQCData.cpp (moved) * src/Fragmentation/Containers/MPQCData.hpp (moved) * src/Fragmentation/Containers/MPQCDataFused.hpp (moved) * src/Fragmentation/Containers/MPQCDataMap.hpp (moved) * src/Fragmentation/Containers/MPQCData_printKeyNames.hpp (moved) * src/Fragmentation/Containers/Makefile.am (added) * src/Fragmentation/Containers/VMGData.cpp (moved) * src/Fragmentation/Containers/VMGData.hpp (moved) * src/Fragmentation/Containers/VMGDataFused.hpp (moved) * src/Fragmentation/Containers/VMGDataMap.hpp (moved) * src/Fragmentation/Containers/VMGData_printKeyNames.hpp (moved) * src/Fragmentation/Containers/createMatrixNrLookup.cpp (moved) * src/Fragmentation/Containers/createMatrixNrLookup.hpp (moved) * src/Fragmentation/Containers/extractJobIds.hpp (moved) * src/Fragmentation/Containers/parseKeySetFile.cpp (moved) * src/Fragmentation/Containers/parseKeySetFile.hpp (moved) * src/Fragmentation/Containers/unittests/MPQCDataUnitTest.cpp (moved) * src/Fragmentation/Containers/unittests/MPQCDataUnitTest.hpp (moved) * src/Fragmentation/Containers/unittests/Makefile.am (added) * src/Fragmentation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCCommandJob.hpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGJob.hpp (modified) * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/unittests/Makefile.am (modified) Moved ...Data and all related classes into new subfolder Containers. ... Sun, 14 Apr 2013 18:35:28 GMT Frederik Heber [c1a221] * src/Fragmentation/Summation/SubsetMap.cpp (modified) FIX: SubsetMap::getMaximumSetLevel() did not catch empty Lookup ... Wed, 19 Dec 2012 15:25:30 GMT Frederik Heber [bf12d1] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/writeTable.hpp (modified) FIX: WriteTable might fail because of size_t difference. - ... Fri, 14 Dec 2012 17:39:42 GMT Frederik Heber [79398d] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/FragmentationChargeDensity.hpp (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 map in FragmentResults to a pair of ... Fri, 14 Dec 2012 17:39:41 GMT Frederik 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 ... Fri, 14 Dec 2012 17:39:41 GMT Frederik Heber [69e065] * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) Added getContributionForIndexSet() and ...Value...() to ... Fri, 14 Dec 2012 17:39:41 GMT Frederik Heber [07266b] * src/Fragmentation/Summation/SetValueMap.hpp (modified) Added SetValueMap::getConstValue() for getting const reference to ... Mon, 10 Dec 2012 10:10:58 GMT Frederik 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 [a3112d] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) (Orthogonal)SumUpPerLevel now is template for the data structure, ... Mon, 10 Dec 2012 10:10:57 GMT Frederik Heber [a2295a] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (modified) * src/Jobs/VMGDataFused.hpp (modified) * src/Jobs/VMGDataMap.hpp (modified) * src/Jobs/VMGData_printKeyNames.hpp (modified) We now create one full potential VMGJob of each summed up grid per ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber [3dd32f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/AllLevelSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) MatrixNrLookup ist now used const throughout templated functors. - ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber [c9f9bb] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/AllLevelSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) * src/UIElements/Makefile.am (modified) Combining FragmentResult's id and ...Data in ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber [0398bd] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Converter/DataConverter.hpp (added) * src/Fragmentation/Converter/Makefile.am (added) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (added) * src/Fragmentation/Summation/SumUpPerLevel.hpp (added) * src/Makefile.am (modified) Moved ConvertDataTo and ..SumUpPerLevel into distinct header files. Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber [302345] * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) FIX: (Orthogonal)Summator would not create correct indices for ... Wed, 21 Nov 2012 12:46:30 GMT Frederik Heber [358ddb] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (added) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGDataFused.hpp (added) * src/Jobs/VMGDataMap.hpp (added) * src/Jobs/VMGData_printKeyNames.hpp (added) FragmentationAutomationAction now also sums up potential and obtain ... Fri, 16 Nov 2012 14:13:46 GMT Frederik Heber [27afbf] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/ValuePrinter.hpp (modified) * src/Fragmentation/Summation/writeTable.hpp (added) FragmentationAutomationAction now prints table of results for energy, ... Fri, 16 Nov 2012 14:13:46 GMT Frederik Heber [c42a43] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/ValuePrinter.hpp (added) Added ValuePrinter with templated operator() for mpl::for_each to ... Fri, 16 Nov 2012 14:13:46 GMT Frederik Heber [20b3df] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/HeaderPrinter.hpp (added) * src/Fragmentation/Summation/Makefile.am (modified) Added HeaderPrinter with templated operator() for mpl::for_each to ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber [beb16e] * src/Fragmentation/SetValues/Histogram.cpp (modified) * src/Fragmentation/SetValues/Histogram.hpp (modified) * src/Fragmentation/SetValues/IndexedVectors.cpp (modified) * src/Fragmentation/SetValues/IndexedVectors.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/ZeroInstance.hpp (added) * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) Added template function ZeroInstance to have zero value in ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber [3102010] * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (modified) Getter (Orthogonal)Summation::getSetVales() added. - this is ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber [ff9963] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (moved) * src/Fragmentation/Summation/AllLevelSummator.hpp (moved) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (modified) * src/Fragmentation/Summation/Summation_impl.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SummationUnitTest.cpp (modified) (Orthogonal)Summation now goes level-wise. - print(Orthogonal)Sum ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber [8a0e78] * src/Fragmentation/Summation/IndexSetContainer.cpp (modified) * src/Fragmentation/Summation/IndexSetContainer.hpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) Added IndexSetContainer::countSetsTillLevel() to count sets up to ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber [a96b02] * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) (Orthogonal)Summator now have internal instance Summation. - added ... Fri, 16 Nov 2012 14:13:44 GMT Frederik Heber [d199cc] * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/SubsetMap.hpp (modified) Added new function SubsetMap::getMaximumSetLevel(). - just gives ... Fri, 16 Nov 2012 14:13:44 GMT Frederik Heber [db11d4] * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/SubsetMap.hpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified) Added SubsetMap::getMaximumSubsetLevel() to know up to which level to ... Thu, 15 Nov 2012 15:12:54 GMT Frederik Heber [fb69e9] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/IndexSetContainer.cpp (added) * src/Fragmentation/Summation/IndexSetContainer.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) Added conversion constructor from KeySetsContainer to ... Thu, 15 Nov 2012 15:03:31 GMT Frederik Heber [c40e15d] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (added) * src/Fragmentation/Summation/Summation_impl.hpp (added) * src/Fragmentation/Summation/Summator.hpp (added) * src/Fragmentation/Summation/printSum.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SummationUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SummationUnitTest.hpp (added) Added Summation, Summator, and printSum for non-orthogonal Summation. ... Thu, 15 Nov 2012 15:03:17 GMT Frederik Heber [c6ca23] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (moved) * src/Fragmentation/Summation/printOrthogonalSum.hpp (moved) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (modified) Renamed Summator and printSum to OrthogonalSummator and ... Mon, 12 Nov 2012 16:04:54 GMT Frederik Heber [1f66c7] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/printKeyNames.hpp (added) * src/Fragmentation/Summation/printSum.hpp (modified) * src/Jobs/MPQCData_printKeyNames.hpp (moved) * src/Jobs/Makefile.am (modified) Renamed and extracted namespace FusionKeyNames -> printKeyNames. - ... Mon, 12 Nov 2012 16:04:54 GMT Frederik Heber [286e36] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/printSum.hpp (added) * src/Jobs/MPQCData_printName.hpp (modified) Placed template functor printSum into own module. Sat, 10 Nov 2012 15:57:58 GMT Frederik Heber [56df37] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/Summator.hpp (added) * src/Jobs/MPQCDataFused.hpp (added) * src/Jobs/MPQCDataMap.hpp (added) * src/Jobs/Makefile.am (modified) Added general-purpose Summator that is basis for OrthogonalSummation ... Thu, 08 Nov 2012 13:13:53 GMT Frederik Heber [965e2f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/UIElements/Makefile.am (modified) Added OrthogonalSummation of eigenvalues as Histogram to ... Thu, 08 Nov 2012 13:13:50 GMT Frederik Heber [e920061] * Makefile.am (modified) * configure.ac (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/unittests/Makefile.am (modified) libMolecuilderFagmentationSummation is now just a normal convenience ... Thu, 08 Nov 2012 13:13:19 GMT Frederik Heber [40698b] * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified) FIX: Include paths for unit tests lacked ... Thu, 08 Nov 2012 13:13:19 GMT Frederik Heber [1e7dd4] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (added) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (added) * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.hpp (added) Added OrthogonalSummation and unit test. Thu, 08 Nov 2012 13:13:18 GMT Frederik Heber [0a387e] * src/Fragmentation/Summation/SetValueMap.hpp (modified) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.hpp (modified) SetValueMap's internal Lookup now is const iterable. - added unit ... Thu, 08 Nov 2012 13:13:18 GMT Frederik Heber [c508fea] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValueMap.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.hpp (added) Added SetValueMap that contains association from IndexSet to SetValue. Thu, 08 Nov 2012 13:13:13 GMT Frederik Heber [30abdc] * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SetValueUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SetValueUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/stubs/SetValueMap_Mock.hpp (added) * src/Fragmentation/Summation/unittests/stubs/SubsetMap_Mock.hpp (added) SetValue now has a contribution along with its value. - ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber [7bed4e] * src/Fragmentation/Summation/SetValue.hpp (modified) SetValue is now an Observable. Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber [d699de] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValue.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SetValueUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SetValueUnitTest.hpp (added) Added templated SetValue with unit test. - set containment is ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber [2df580] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SubsetMap.cpp (added) * src/Fragmentation/Summation/SubsetMap.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (added) Added SubsetMap which is a container to a lookup map from IndexSet to ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber [063fab] * src/Fragmentation/Summation/IndexSetContainer.hpp (added) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SortedVector.hpp (added) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) Added SortedVector and use in IndexSetContainer. - the SortedVector ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber [146c26d] * Makefile.am (modified) * configure.ac (modified) * src/Fragmentation/Summation/IndexSet.cpp (added) * src/Fragmentation/Summation/IndexSet.hpp (added) * src/Fragmentation/Summation/Makefile.am (added) * src/Fragmentation/Summation/unittests/IndexSetUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/IndexSetUnitTest.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (added) Added class IndexSet and unit test. - IndexSet contains the set of ...