# # ChangeLog for src/Fragmentation/Makefile.am # # Generated by Trac 1.4.4 # Mar 27, 2025, 8:35:21 AM Mon, 12 Sep 2016 23:48:37 GMT Frederik Heber <heber@…> [6393ff] * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution_getConnections.cpp (added) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest_assistant.hpp (added) * src/Fragmentation/Makefile.am (modified) Added getConnections() to SphericalPointDistribution. - we use ... Wed, 18 May 2016 22:02:07 GMT Frederik Heber <heber@…> [d9dbef] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.cpp (added) * src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.hpp (added) * src/Fragmentation/Makefile.am (modified) Added another ExportGraph for obtaining AtomFragmentsMap's ... Wed, 18 May 2016 22:02:06 GMT Frederik Heber <heber@…> [d713ce] * src/Fragmentation/Homology/AtomFragmentsMap.cpp (moved) * src/Fragmentation/Homology/AtomFragmentsMap.hpp (moved) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) * src/Fragmentation/Makefile.am (modified) AtomFragmentsMap is now a Singleton and part of Homology code. Wed, 18 May 2016 22:02:06 GMT Frederik Heber <heber@…> [d45ed9] * src/Fragmentation/AtomFragmentsMap.cpp (added) * src/Fragmentation/AtomFragmentsMap.hpp (added) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) * src/Fragmentation/Makefile.am (modified) Abstracted atom -> fragment association out of Interfragmenter. Sun, 11 Oct 2015 07:11:15 GMT Frederik Heber <heber@…> [c20839] * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Jobs/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Plotting/Makefile.am (modified) FIX: Shared libraries's Makefile.am rules are now consistent. - ... Fri, 13 Feb 2015 08:20:24 GMT Frederik Heber <heber@…> [f54930] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (added) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp (added) * src/Fragmentation/Makefile.am (modified) Moved all code from header of SphericalPointDistribution into cpp module. Wed, 11 Feb 2015 19:08:13 GMT Frederik Heber <heber@…> [e895f7] * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (added) * src/Fragmentation/Makefile.am (modified) Added matchSphericalPointDistributions() to ... Sat, 16 Aug 2014 15:52:30 GMT Frederik Heber <heber@…> [a1d1dd] * src/Fragmentation/Exporters/SaturationDistanceMaximizer.cpp (added) * src/Fragmentation/Exporters/SaturationDistanceMaximizer.hpp (added) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SaturationDistanceMaximizerUnitTest.cpp (added) * src/Fragmentation/Exporters/unittests/SaturationDistanceMaximizerUnitTest.hpp (added) * src/Fragmentation/Exporters/unittests/stubs/SaturatedBondStub.cpp (added) * src/Fragmentation/Makefile.am (modified) Added SaturationDistanceMaximizer to determine best alphas for ... Sat, 16 Aug 2014 15:52:30 GMT Frederik Heber <heber@…> [bac32f] * src/Fragmentation/Exporters/SaturatedBond.cpp (added) * src/Fragmentation/Exporters/SaturatedBond.hpp (added) * src/Fragmentation/Makefile.am (modified) Added SaturatedBond as container for a "dangling bond" and its ... Fri, 27 Jun 2014 21:32:55 GMT Frederik Heber <heber@…> [786d28] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Makefile.am (modified) * src/Jobs/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) Lib..FragmentationAutomation and lib..Jobs now also compiled without ... Fri, 09 Aug 2013 14:20:38 GMT Frederik Heber <heber@…> [0331ee] * src/Fragmentation/Graph.hpp (modified) * src/Fragmentation/Interfragmenter.cpp (added) * src/Fragmentation/Interfragmenter.hpp (added) * src/Fragmentation/Makefile.am (modified) Added functor to add non-bonded union of fragments. - this is done ... Tue, 16 Apr 2013 06:30:39 GMT Frederik Heber <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 18:13:22 GMT Frederik Heber <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 10:28:22 GMT Frederik Heber <heber@…> [ac9ca4] * configure.ac (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.def (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Actions/FragmentationAction/StoreSaturatedFragmentAction.def (modified) * src/Fragmentation/Automation/FragmentJobQueue.cpp (added) * src/Fragmentation/Automation/FragmentJobQueue.hpp (added) * src/Fragmentation/Automation/MPQCFragmentController.cpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Exporters/ExportGraph.cpp (modified) * src/Fragmentation/Exporters/ExportGraph.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp (modified) * src/Fragmentation/KeySetsContainer.cpp (modified) * src/Fragmentation/KeySetsContainer.hpp (modified) * src/Fragmentation/Makefile.am (modified) FragmentAction creates FragmentJobs if no output-types are given. - ... Mon, 08 Apr 2013 11:56:08 GMT Frederik Heber <heber@…> [7d5fcd] * src/Fragmentation/Exporters/SaturatedFragment.cpp (added) * src/Fragmentation/Exporters/SaturatedFragment.hpp (added) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp (added) * src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.hpp (added) * src/Fragmentation/Makefile.am (modified) Added SaturatedFragment as a wrapper to KeySet with saturation hydrogens. Mon, 08 Apr 2013 11:56:08 GMT Frederik Heber <heber@…> [c3df23] * src/Fragmentation/Exporters/HydrogenPool.cpp (added) * src/Fragmentation/Exporters/HydrogenPool.hpp (added) * src/Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.cpp (added) * src/Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.hpp (added) * src/Fragmentation/Exporters/unittests/Makefile.am (added) * src/Fragmentation/Makefile.am (modified) * src/unittests/Makefile.am (modified) Added HydrogenPool for controlling a set of saturation hydrogens. Mon, 08 Apr 2013 11:56:08 GMT Frederik Heber <heber@…> [8652a30] * src/Fragmentation/Exporters/ExportGraph.cpp (modified) * src/Fragmentation/Exporters/ExportGraph.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp (modified) * src/Fragmentation/Makefile.am (modified) Moved some functions from ExportGraph_ToFiles into ExportGraph. - ... Sun, 16 Dec 2012 19:47:28 GMT Frederik Heber <heber@…> [fe0355] * src/Fragmentation/Homology/HomologyGraph_getFromKeysetStub.cpp (moved) * src/Fragmentation/Homology/unittests/Makefile.am (modified) * src/Fragmentation/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) Split HomologyGraph_getFromKeyset module off from ... Mon, 03 Dec 2012 09:50:02 GMT Frederik Heber <heber@…> [77b350] * src/Fragmentation/Homology/HomologyContainer.cpp (modified) * src/Fragmentation/Homology/HomologyContainer.hpp (modified) * src/Fragmentation/Homology/HomologyGraph.cpp (modified) * src/Fragmentation/Homology/HomologyGraph.hpp (modified) * src/Fragmentation/Homology/HomologyGraph_getFromKeyset.cpp (added) * src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp (modified) * src/Fragmentation/Homology/unittests/Makefile.am (modified) * src/Fragmentation/Homology/unittests/stubs/HomologyGraph_getFromKeysetStub.cpp (added) * src/Fragmentation/Makefile.am (modified) HomologyGraph may now be created from a given KeySet referring to ... Mon, 03 Dec 2012 09:50:02 GMT Frederik Heber <heber@…> [7b6b21f] * src/Fragmentation/Homology/HomologyGraph.cpp (added) * src/Fragmentation/Homology/HomologyGraph.hpp (added) * src/Fragmentation/Homology/unittests/HomologyGraphUnitTest.cpp (added) * src/Fragmentation/Homology/unittests/HomologyGraphUnitTest.hpp (added) * src/Fragmentation/Homology/unittests/Makefile.am (modified) * src/Fragmentation/Makefile.am (modified) Added HomologyGraph that contains combined information on edges and ... Mon, 03 Dec 2012 09:50:01 GMT Frederik Heber <heber@…> [8387e0] * src/Fragmentation/Homology/FragmentEdge.cpp (added) * src/Fragmentation/Homology/FragmentEdge.hpp (added) * src/Fragmentation/Homology/FragmentNode.cpp (added) * src/Fragmentation/Homology/FragmentNode.hpp (added) * src/Fragmentation/Homology/unittests/FragmentEdgeUnitTest.cpp (added) * src/Fragmentation/Homology/unittests/FragmentEdgeUnitTest.hpp (added) * src/Fragmentation/Homology/unittests/FragmentNodeUnitTest.cpp (added) * src/Fragmentation/Homology/unittests/FragmentNodeUnitTest.hpp (added) * src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp (modified) * src/Fragmentation/Homology/unittests/Makefile.am (modified) * src/Fragmentation/Makefile.am (modified) Added FragmentNode and FragmentEdge to contain all information for ... Mon, 03 Dec 2012 09:50:01 GMT Frederik Heber <heber@…> [4694df] * src/Fragmentation/Homology/HomologyContainer.cpp (added) * src/Fragmentation/Homology/HomologyContainer.hpp (added) * src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp (added) * src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.hpp (added) * src/Fragmentation/Homology/unittests/Makefile.am (added) * src/Fragmentation/Makefile.am (modified) * src/unittests/Makefile.am (modified) Added class HomologyContainer and unit test. - is basically a ... Mon, 03 Dec 2012 09:50:00 GMT Frederik Heber <heber@…> [dcbb5d] * src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified) * src/Fragmentation/Graph.cpp (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/SortIndex.cpp (added) * src/Fragmentation/SortIndex.hpp (added) * src/MoleculeListClass.hpp (modified) * src/moleculelist.cpp (modified) REFACTOR: Replaced SortIndex by a distinct class to allow replacement. Mon, 03 Dec 2012 09:49:59 GMT Frederik Heber <heber@…> [ca8bea] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Fragmentation/Exporters/ExportGraph.cpp (modified) * src/Fragmentation/Exporters/ExportGraph.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Fragmentation.hpp (modified) * src/Fragmentation/Graph.cpp (modified) * src/Fragmentation/Graph.hpp (modified) * src/Fragmentation/Makefile.am (modified) * src/molecule.cpp (modified) ExportGraph_ToFiles performs now the storing of the generated Graph ... Fri, 26 Oct 2012 13:24:01 GMT Frederik Heber <heber@…> [f96874] * src/Fragmentation/AdaptivityMap.cpp (modified) * src/Fragmentation/AdaptivityMap.hpp (modified) * src/Fragmentation/AtomMask.hpp (added) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Fragmentation.hpp (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/Mask.hpp (added) * src/Fragmentation/MoleculeMask.hpp (added) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/Fragmentation/fragmentation_helpers.hpp (modified) * src/MoleculeLeafClass.cpp (modified) * src/MoleculeLeafClass.hpp (modified) AtomMask is now a set, inherited into own class. - this is ... Fri, 04 Nov 2011 08:07:54 GMT Frederik Heber <heber@…> [262ecc] * m4/boost.m4 (modified) * src/Fragmentation/Makefile.am (modified) * src/Makefile.am (modified) DISTCHECKFIX: Forgotten .hpp files included. Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [730d7a] * src/Fragmentation/AdaptivityMap.cpp (added) * src/Fragmentation/AdaptivityMap.hpp (added) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Graph.cpp (modified) * src/Fragmentation/Graph.hpp (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/Fragmentation/fragmentation_helpers.hpp (modified) New class AdaptivityMap and moved some functions from ... Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [dadc74] * src/Fragmentation/BondsPerShortestPath.hpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Fragmentation.hpp (modified) * src/Fragmentation/Graph.cpp (added) * src/Fragmentation/Graph.hpp (added) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/PowerSetGenerator.hpp (modified) * src/Fragmentation/UniqueFragments.cpp (modified) * src/Fragmentation/UniqueFragments.hpp (modified) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/Fragmentation/fragmentation_helpers.hpp (modified) * src/graph.cpp (modified) * src/graph.hpp (modified) * src/molecule.hpp (modified) * src/moleculelist.cpp (modified) Extracted Graph (map of KeySets) into own class from graph.hpp. - ... Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [f0674a] * src/Fragmentation/BondsPerShortestPath.cpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Fragmentation.hpp (modified) * src/Fragmentation/KeySet.cpp (added) * src/Fragmentation/KeySet.hpp (added) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/PowerSetGenerator.cpp (modified) * src/Fragmentation/UniqueFragments.cpp (modified) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/graph.cpp (modified) * src/graph.hpp (modified) * src/moleculelist.cpp (modified) Extracted KeySet from graph.hpp and made into distinct class. - ... Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [246e13] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Fragmentation/Fragmentation.cpp (moved) * src/Fragmentation/Fragmentation.hpp (added) * src/Fragmentation/Makefile.am (modified) * src/Makefile.am (modified) * src/molecule.hpp (modified) * src/molecule_graph.cpp (modified) Placed FragmentMolecule, FragmentBOSSANOVA and subfunctions into own ... Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [212c179] * src/Fragmentation/BondsPerShortestPath.cpp (added) * src/Fragmentation/BondsPerShortestPath.hpp (added) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/PowerSetGenerator.cpp (modified) * src/Fragmentation/PowerSetGenerator.hpp (modified) * src/Fragmentation/UniqueFragments.cpp (modified) * src/Fragmentation/UniqueFragments.hpp (modified) * src/molecule_fragmentation.cpp (modified) Placed all functions related to BondsPerSPList into own class ... Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [f67817f] * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/PowerSetGenerator.cpp (added) * src/Fragmentation/PowerSetGenerator.hpp (added) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/Fragmentation/fragmentation_helpers.hpp (modified) * src/molecule.hpp (modified) * src/molecule_fragmentation.cpp (modified) Extracted power set generation into own class PowerSetGenerator. Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber <heber@…> [a03d25] * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/UniqueFragments.cpp (added) * src/Fragmentation/UniqueFragments.hpp (added) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/Fragmentation/fragmentation_helpers.hpp (modified) * src/graph.cpp (modified) * src/graph.hpp (modified) * src/molecule_fragmentation.cpp (modified) Placed all routines working on UniqueFragments struct inside this ... Tue, 25 Oct 2011 12:08:02 GMT Frederik Heber <heber@…> [d9a032] * src/Fragmentation/Makefile.am (modified) * src/Makefile.am (modified) Initiated own conveniance library for folder src/Fragmentation. - ... Mon, 17 Oct 2011 20:17:51 GMT Frederik Heber <heber@…> [a9b86d] * src/Dynamics/LinearInterpolationBetweenSteps.hpp (modified) * src/Dynamics/MinimiseConstrainedPotential.cpp (modified) * src/Dynamics/VerletForceIntegration.hpp (modified) * src/Fragmentation/EnergyMatrix.cpp (added) * src/Fragmentation/EnergyMatrix.hpp (added) * src/Fragmentation/ForceMatrix.cpp (added) * src/Fragmentation/ForceMatrix.hpp (added) * src/Fragmentation/HessianMatrix.cpp (added) * src/Fragmentation/HessianMatrix.hpp (added) * src/Fragmentation/KeySetsContainer.cpp (added) * src/Fragmentation/KeySetsContainer.hpp (added) * src/Fragmentation/Makefile.am (added) * src/Fragmentation/MatrixContainer.cpp (added) * src/Fragmentation/MatrixContainer.hpp (added) * src/Fragmentation/analyzer.cpp (modified) * src/Fragmentation/datacreator.cpp (modified) * src/Fragmentation/defs.hpp (added) * src/Fragmentation/helpers.cpp (added) * src/Fragmentation/helpers.hpp (added) * src/Fragmentation/joiner.cpp (modified) * src/Fragmentation/parser.cpp (deleted) * src/Fragmentation/parser.hpp (deleted) * src/Graph/BondGraph.cpp (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/atom.cpp (modified) * src/atom_atominfo.cpp (modified) Split up modules parser.[ch]pp into one module per class. - fixed ...