#
# ChangeLog for src/FunctionApproximation/Extractors.cpp
#
# Generated by Trac 1.4.4
# Mar 21, 2025, 11:29:03 AM

Fri, 09 Aug 2013 14:20:36 GMT Frederik Heber <heber@…> [31a2be]
	* src/FunctionApproximation/Extractors.cpp (modified)

	FIX: Extractors::filterArgumentsByParticleTypes() did wrongly break ...


Fri, 09 Aug 2013 14:20:35 GMT Frederik Heber <heber@…> [51e0e3]
	* configure.ac (modified)
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)
	* src/Potentials/Specifics/ConstantPotential.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Angle.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Morse.cpp (modified)

	Added two filter functions to Extractors.

	- renamed ...


Mon, 08 Jul 2013 14:22:02 GMT Frederik Heber <heber@…> [cf4905]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)

	Added concatenateArguments to Extractors.


Mon, 08 Jul 2013 14:22:01 GMT Frederik Heber <heber@…> [8203ce8]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/Potentials/Makefile.am (modified)
	* src/Potentials/PotentialFactory.cpp (modified)
	* src/Potentials/Specifics/ConstantPotential.cpp (added)
	* src/Potentials/Specifics/ConstantPotential.hpp (added)
	* src/Potentials/Specifics/PotentialTypes.def (modified)
	* src/Potentials/Specifics/unittests/ConstantPotentialUnitTest.cpp (added)
	* src/Potentials/Specifics/unittests/ConstantPotentialUnitTest.hpp (added)
	* src/Potentials/Specifics/unittests/Makefile.am (modified)

	Added ConstantPotential to fit a non-zero offset in potential energy. ...


Mon, 08 Jul 2013 14:22:00 GMT Frederik Heber <heber@…> [bb1f3f]
	* src/FunctionApproximation/Extractors.cpp (modified)

	FIX: Removed doubly present inclusions from Extractors.

	- these are ...


Wed, 12 Jun 2013 10:11:59 GMT Frederik Heber <heber@…> [5aaa43]
	* src/Actions/ActionRegistry.cpp (modified)
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Actions/FragmentationAction/FitPotentialAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Actions/FragmentationAction/ParseFragmentJobsAction.cpp (modified)
	* src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp (modified)
	* src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified)
	* src/Actions/GraphAction/DestroyAdjacencyAction.cpp (modified)
	* src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/GraphAction/UpdateMoleculesAction.cpp (modified)
	* src/Actions/MakroAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Actions/unittests/ActionSequenceUnitTest.cpp (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/Atom/AtomObserver.cpp (modified)
	* src/Atom/CopyAtoms/CopyAtoms_withBonds.cpp (modified)
	* src/Atom/atom.cpp (modified)
	* src/Atom/atom_bondedparticle.cpp (modified)
	* src/Atom/atom_observable.cpp (modified)
	* src/Atom/unittests/AtomObserverUnitTest.cpp (modified)
	* src/Bond/BondInfo.cpp (modified)
	* src/Bond/bond.cpp (modified)
	* src/Bond/bond_observable.cpp (modified)
	* src/Box.cpp (modified)
	* src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified)
	* src/Fragmentation/Automation/FragmentJobQueue.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.cpp (modified)
	* src/Fragmentation/BondsPerShortestPath.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified)
	* src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified)
	* src/Fragmentation/Exporters/HydrogenPool.cpp (modified)
	* src/Fragmentation/Exporters/SaturatedFragment.cpp (modified)
	* src/Fragmentation/Exporters/unittests/HydrogenPoolUnitTest.cpp (modified)
	* src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp (modified)
	* src/Fragmentation/ForceMatrix.cpp (modified)
	* src/Fragmentation/Fragmentation.cpp (modified)
	* src/Fragmentation/Homology/HomologyGraph.cpp (modified)
	* src/Fragmentation/Homology/unittests/HomologyGraphUnitTest.cpp (modified)
	* src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified)
	* src/Fragmentation/KeySetsContainer.cpp (modified)
	* src/Fragmentation/PowerSetGenerator.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified)
	* src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData.cpp (modified)
	* src/Fragmentation/Summation/Containers/VMGData.cpp (modified)
	* src/Fragmentation/Summation/Containers/createMatrixNrLookup.cpp (modified)
	* src/Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.cpp (modified)
	* src/Fragmentation/Summation/IndexSetContainer.cpp (modified)
	* src/Fragmentation/Summation/SetValues/Eigenvalues.cpp (modified)
	* src/Fragmentation/Summation/SetValues/Fragment.cpp (modified)
	* src/Fragmentation/Summation/SetValues/Histogram.cpp (modified)
	* src/Fragmentation/Summation/SetValues/IndexedVectors.cpp (modified)
	* src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified)
	* src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified)
	* src/Fragmentation/Summation/SubsetMap.cpp (modified)
	* src/Fragmentation/fragmentation_helpers.cpp (modified)
	* src/Fragmentation/parseKeySetFile.cpp (modified)
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/TrainingData.cpp (modified)
	* src/Graph/BondGraph.cpp (modified)
	* src/Graph/BuildInducedSubgraph.cpp (modified)
	* src/Graph/DepthFirstSearchAnalysis.cpp (modified)
	* src/Graph/unittests/AdjacencyListUnitTest.cpp (modified)
	* src/Jobs/InterfaceVMGJob.cpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/VMGJob.cpp (modified)
	* src/Jobs/WindowGrid_converter.cpp (modified)
	* src/LinkedCell/LinkedCell_Controller.cpp (modified)
	* src/LinkedCell/unittests/stubs/AtomObserverStub.cpp (modified)
	* src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp (modified)
	* src/LinkedCell/unittests/stubs/WorldTimeStub.cpp (modified)
	* src/Parameters/Validators/Specific/PotentialTypeValidator.cpp (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser_helper.cpp (modified)
	* src/Parser/PdbParser.cpp (modified)
	* src/Parser/Psi3Parser.cpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/XmlParser.cpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPsi3UnitTest.cpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* src/Parser/unittests/ParserXmlUnitTest.cpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.cpp (modified)
	* src/Shapes/BaseShapes.cpp (modified)
	* src/Shapes/ShapeOps.cpp (modified)
	* src/Shapes/ShapeRegistry.cpp (modified)
	* src/Tesselation/CandidateForTesselation.cpp (modified)
	* src/Tesselation/boundary.cpp (modified)
	* src/UIElements/CommandLineUI/Query/AtomCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/AtomsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/BooleanCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/DoubleCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/DoublesCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/FileCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/FilesCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/IntCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/IntsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/MoleculeCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/MoleculesCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/RandomNumberDistribution_ParametersCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/RealSpaceMatrixCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/StringCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/StringsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/UnsignedIntCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/UnsignedIntsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/VectorCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/VectorsCommandLineQuery.cpp (modified)
	* src/UIElements/Qt4/QtMainWindow.cpp (modified)
	* src/UIElements/Qt4/Query/FileQtQuery.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified)
	* src/World.cpp (modified)
	* src/WorldTime.cpp (modified)
	* src/cleanUp.cpp (modified)
	* src/controller_MPQCCommandJob.cpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/unittests/stubs/WorldStub.cpp (modified)
	* tests/CodeChecks/testsuite-project-disclaimer.at (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)
	* tests/regression/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at (modified)
	* tests/regression/Fragmentation/testsuite-fragmentation.at (modified)
	* tests/regression/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at (modified)
	* tests/regression/Graph/DestroyAdjacency/testsuite-graph-destroy-adjacency.at (modified)
	* tests/regression/Graph/testsuite-graph.at (modified)
	* tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified)
	* tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified)
	* tests/regression/testsuite.at (modified)

	FIX: Fixed new copyright line since start of 2013 in CodeChecks test. ...


Fri, 03 May 2013 09:46:46 GMT Frederik Heber <heber@…> [57f14c]
	* src/FunctionApproximation/Extractors.cpp (modified)

	FIX: Extractors::_detail::convertElementcountsToTargets() complains ...


Wed, 27 Feb 2013 12:43:29 GMT Frederik Heber <heber@…> [64bdfd]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/FunctionArgument.hpp (modified)

	Changed Extractor's combineArguments() to neglect same arguments.

	- ...


Wed, 27 Feb 2013 12:39:03 GMT Frederik Heber <heber@…> [69fcba]
	* src/FunctionApproximation/Extractors.cpp (modified)

	FIX: Extractor's convertTargetsToArguments() did not set argument_t's ...


Wed, 27 Feb 2013 12:39:03 GMT Frederik Heber <heber@…> [9897ee9]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)

	Added combineArguments to Extractors.

	- this is required for ...


Wed, 27 Feb 2013 12:39:03 GMT Frederik Heber <heber@…> [df350c]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)

	Added reorderArgumentsByParticleTypes() to Extractors.

	- this is ...


Wed, 27 Feb 2013 12:39:03 GMT Frederik Heber <heber@…> [caa00e9]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)

	Added gatherAllDistancesFromFragment() to Extractors.

	- ...


Mon, 25 Feb 2013 17:28:58 GMT Frederik Heber <heber@…> [691be4]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)
	* src/FunctionApproximation/FunctionArgument.cpp (modified)
	* src/FunctionApproximation/FunctionArgument.hpp (modified)
	* src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp (modified)
	* src/FunctionApproximation/unittests/ExtractorsUnitTest.hpp (modified)
	* src/LevMartester.cpp (modified)
	* src/Potentials/Specifics/unittests/PairPotential_AngleUnitTest.cpp (modified)

	FunctionArgument now contains charges, too, and rewrote Extractors ...


Sun, 24 Feb 2013 12:58:53 GMT Frederik Heber <heber@…> [52e7da]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)
	* src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp (modified)
	* src/FunctionApproximation/unittests/ExtractorsUnitTest.hpp (modified)
	* src/LevMartester.cpp (modified)

	Angle training now also uses TrainingData.


Sun, 24 Feb 2013 12:58:53 GMT Frederik Heber <heber@…> [49f163]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)
	* src/LevMartester.cpp (modified)

	Added gatherAllSymmetricDistanceArguments().

	- using it for ...


Sun, 24 Feb 2013 12:58:53 GMT Frederik Heber <heber@…> [63e786]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)

	Refactored realignElementTargets() out of gatherDistancesOfTuples().


Sun, 24 Feb 2013 12:58:53 GMT Frederik Heber <heber@…> [c211f7]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)

	Refactored convertElementcountsToTargets() out of ...


Sun, 24 Feb 2013 12:58:53 GMT Frederik Heber <heber@…> [bc6705]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)

	Refactored getElementCounts out of gatherDistancesOfTuples().


Sun, 24 Feb 2013 12:58:53 GMT Frederik Heber <heber@…> [301dbf]
	* src/FunctionApproximation/Extractors.cpp (modified)
	* src/FunctionApproximation/Extractors.hpp (modified)
	* src/LevMartester.cpp (modified)

	Refactored gatherDistanceOfTuples().

	- it is now able to work on ...


Sun, 24 Feb 2013 12:58:52 GMT Frederik Heber <heber@…> [8aa597]
	* src/FunctionApproximation/Extractors.cpp (added)
	* src/FunctionApproximation/Extractors.hpp (added)
	* src/FunctionApproximation/Makefile.am (modified)
	* src/LevMartester.cpp (modified)

	Extracted namespace Extractors into own module.

	- placed ...