#
# ChangeLog for tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at
#
# Generated by Trac 1.6
# May 31, 2025, 6:29:29 PM

Fri, 09 Aug 2013 14:20:37 GMT Frederik Heber <heber@…> [791a12]
	* src/Potentials/Makefile.am (modified)
	* src/Potentials/PotentialFactory.cpp (modified)
	* src/Potentials/Specifics/FourBodyPotential_Improper.cpp (added)
	* src/Potentials/Specifics/FourBodyPotential_Improper.hpp (added)
	* src/Potentials/Specifics/PotentialTypes.def (modified)
	* src/Potentials/Specifics/unittests/FourBodyPotential_ImproperUnitTest.cpp (added)
	* src/Potentials/Specifics/unittests/FourBodyPotential_ImproperUnitTest.hpp (added)
	* src/Potentials/Specifics/unittests/Makefile.am (modified)
	* tests/regression/Fragmentation/FitPotential/pre/improper_homology.dat (added)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)

	Added improper potential based on torsion potential with flipped ...


Fri, 09 Aug 2013 14:20:37 GMT Frederik Heber <heber@…> [e2037e]
	* src/Potentials/Makefile.am (modified)
	* src/Potentials/PotentialFactory.cpp (modified)
	* src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (added)
	* src/Potentials/Specifics/FourBodyPotential_Torsion.hpp (added)
	* src/Potentials/Specifics/PotentialTypes.def (modified)
	* src/Potentials/Specifics/unittests/FourBodyPotential_TorsionUnitTest.cpp (added)
	* src/Potentials/Specifics/unittests/FourBodyPotential_TorsionUnitTest.hpp (added)
	* src/Potentials/Specifics/unittests/Makefile.am (modified)
	* tests/regression/Fragmentation/FitPotential/pre/torsion_homology.dat (added)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)

	Added FourBodyPotential_Torsion.

	- also added regression test to ...


Fri, 09 Aug 2013 14:20:37 GMT Frederik Heber <heber@…> [1413f4]
	* src/Potentials/Makefile.am (modified)
	* src/Potentials/PotentialFactory.cpp (modified)
	* src/Potentials/Specifics/PairPotential_LennardJones.cpp (added)
	* src/Potentials/Specifics/PairPotential_LennardJones.hpp (added)
	* src/Potentials/Specifics/PotentialTypes.def (modified)
	* src/Potentials/Specifics/unittests/Makefile.am (modified)
	* src/Potentials/Specifics/unittests/PairPotential_LennardJonesUnitTest.cpp (added)
	* src/Potentials/Specifics/unittests/PairPotential_LennardJonesUnitTest.hpp (added)
	* tests/regression/Fragmentation/FitPotential/pre/lj_homology.dat (added)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)

	Added LennardJones pair potential.

	- this is for later fitting ...


Fri, 09 Aug 2013 14:20:37 GMT Frederik Heber <heber@…> [4792ab]
	* src/Actions/FragmentationAction/FitPotentialAction.cpp (modified)
	* src/Actions/FragmentationAction/FitPotentialAction.def (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)

	Added set-threshold option to FitPotentialAction.

	- TESTFIX: ...


Fri, 09 Aug 2013 14:20:35 GMT Frederik Heber <heber@…> [d449a9]
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified)
	* src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def (modified)
	* src/Actions/FragmentationAction/FitPotentialAction.cpp (modified)
	* src/Actions/FragmentationAction/FitPotentialAction.def (modified)
	* src/Actions/FragmentationAction/ParseHomologiesAction.cpp (added)
	* src/Actions/FragmentationAction/ParseHomologiesAction.def (added)
	* src/Actions/FragmentationAction/ParseHomologiesAction.hpp (added)
	* src/Actions/FragmentationAction/SaveHomologiesAction.cpp (added)
	* src/Actions/FragmentationAction/SaveHomologiesAction.def (added)
	* src/Actions/FragmentationAction/SaveHomologiesAction.hpp (added)
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/Makefile.am (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)

	Split off parsing and saving of homologies into new Actions.


Mon, 08 Jul 2013 14:22:04 GMT Frederik Heber <heber@…> [a315e8]
	* src/Actions/FragmentationAction/FitPotentialAction.def (modified)
	* src/Parameters/Makefile.am (modified)
	* src/Parameters/Validators/Specific/EmptyStringValidator.hpp (added)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)

	Potential type is given via extra option not "fit-potential".

	- ...


Mon, 08 Jul 2013 14:22:03 GMT Frederik Heber <heber@…> [baccf6]
	* src/Actions/FragmentationAction/FitPotentialAction.cpp (modified)
	* src/Actions/FragmentationAction/FitPotentialAction.def (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)

	FitPotentialAction now uses new CompoundPotential to fit.

	- ...


Mon, 08 Jul 2013 14:22:02 GMT Frederik Heber <heber@…> [1e242a]
	* src/Potentials/Specifics/PairPotential_Angle.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Angle.hpp (modified)
	* src/Potentials/Specifics/unittests/PairPotential_AngleUnitTest.cpp (modified)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)

	Removed energy_offset from PairPotential_Angle.

	- regression test ...


Mon, 08 Jul 2013 14:22:02 GMT Frederik Heber <heber@…> [919c8a]
	* src/Potentials/Specifics/PairPotential_Morse.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Morse.hpp (modified)
	* src/Potentials/Specifics/unittests/PairPotential_MorseUnitTest.cpp (modified)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)

	Removed energy_offset from PairPotential_Morse.

	- regression test ...


Mon, 08 Jul 2013 14:22:01 GMT Frederik Heber <heber@…> [85dee9]
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified)

	FIX: regression test FitPotentialAction was always skipped.

	- we ...


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 11:58:26 GMT Frederik Heber <heber@…> [48d20d]
	* configure.ac (modified)
	* src/Actions/FragmentationAction/FitPotentialAction.cpp (added)
	* src/Actions/FragmentationAction/FitPotentialAction.def (added)
	* src/Actions/FragmentationAction/FitPotentialAction.hpp (added)
	* src/Actions/GlobalListOfActions.hpp (modified)
	* src/Actions/Makefile.am (modified)
	* src/LevMartester.cpp (deleted)
	* src/Makefile.am (modified)
	* src/documentation/constructs/constructs.dox (modified)
	* src/documentation/constructs/potentials.dox (modified)
	* src/documentation/install.dox (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Fragmentation/FitPotential/pre/angle_homology.dat (added)
	* tests/regression/Fragmentation/FitPotential/pre/length_homology.dat (added)
	* tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (added)
	* tests/regression/Fragmentation/testsuite-fragmentation.at (modified)
	* tests/regression/Makefile.am (modified)
	* tests/regression/testsuite.at (modified)

	Added new action FitPotentialAction to fit empirical potentials.

	- ...