#
# ChangeLog for src/Fragmentation/Automation/MPQCFragmentController.cpp
#
# Generated by Trac 1.4.4
# Jan 9, 2025, 4:27:30 AM

Thu, 21 Aug 2014 06:43:48 GMT Frederik Heber <heber@…> [07ecc5]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/MPQCCommandFragmentController.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)

	FIX: FragmentationAutomationAction did not fail correctly with ...


Mon, 14 Jul 2014 11:15:18 GMT Frederik Heber <heber@…> [a61dbb]
	* src/Actions/ActionQueue.cpp (modified)
	* src/Actions/ActionQueue.hpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified)
	* tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf (added)
	* tests/regression/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (added)
	* tests/regression/Fragmentation/testsuite-fragmentation.at (modified)
	* tests/regression/Makefile.am (modified)

	In CommandLineUI actions are skipped after failing action.

	- ...


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. ...


Wed, 01 May 2013 07:52:55 GMT Frederik Heber <heber@…> [6ff62c]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.hpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.cpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.hpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData.cpp (modified)
	* src/Fragmentation/Summation/Containers/MPQCData.hpp (modified)
	* src/Jobs/MPQCJob.hpp (modified)
	* tests/Python/AllActions/options.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenhistogram.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenvalues.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Energy.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Forces.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Times.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentResults.dat (modified)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/pre/alkane-3.pdb (added)
	* tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified)

	Added DoValenceOnly has new option to FragmentationAutomationAction.
 ...


Mon, 15 Apr 2013 10:30:31 GMT Frederik Heber <heber@…> [503acc1]
	* configure.ac (modified)
	* m4/boost.m4 (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.hpp (modified)
	* src/Jobs/MPQCData.cpp (modified)
	* src/Jobs/MPQCData.hpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/MPQCJob.hpp (modified)

	MPQCJob and MPQCData now have bool to decide whether to sample ...


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.

	- ...


Thu, 14 Feb 2013 13:29:24 GMT Frederik Heber <heber@…> [3d9a8d]
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/Jobs/Grid/SamplingGrid.cpp (modified)
	* src/Jobs/Grid/SamplingGrid.hpp (modified)
	* src/Jobs/Grid/SamplingGridProperties.cpp (modified)
	* src/Jobs/Grid/SamplingGridProperties.hpp (modified)
	* src/Jobs/Grid/unittests/Makefile.am (modified)
	* src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp (modified)
	* src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (modified)
	* src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp (modified)
	* src/Jobs/MPQCJob.cpp (modified)
	* src/Jobs/MPQCJob.hpp (modified)
	* src/Jobs/MPQCJob_binding.hpp (modified)
	* src/Jobs/VMGDebugGridJob.cpp (modified)
	* src/Jobs/VMGJob.cpp (modified)

	SamplingGrid has no more size parameter but an end array.

	- this ...


Mon, 10 Dec 2012 10:10:56 GMT Frederik Heber <heber@…> [de84ef]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.cpp (modified)

	FIX: Poisson problem is now calculated in atomic length units.

	- as ...


Mon, 10 Dec 2012 10:10:56 GMT Frederik Heber <heber@…> [065574]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.hpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.cpp (modified)
	* src/Fragmentation/Automation/VMGFragmentController.hpp (modified)
	* src/Jobs/VMGJob.cpp (modified)
	* src/Jobs/VMGJob.hpp (modified)
	* tests/Python/AllActions/options.dat (modified)

	Added level and near_field_cells as options to ...


Mon, 10 Dec 2012 10:10:19 GMT Frederik Heber <heber@…> [ffe057]
	* src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified)
	* src/Fragmentation/Automation/MPQCFragmentController.cpp (added)
	* src/Fragmentation/Automation/MPQCFragmentController.hpp (added)
	* src/Fragmentation/Automation/Makefile.am (added)
	* src/Fragmentation/Automation/SpecificFragmentController.cpp (added)
	* src/Fragmentation/Automation/SpecificFragmentController.hpp (added)
	* src/Fragmentation/Automation/SpecificFragmentController_impl.hpp (added)
	* src/Fragmentation/Automation/VMGFragmentController.cpp (added)
	* src/Fragmentation/Automation/VMGFragmentController.hpp (added)
	* src/Makefile.am (modified)
	* src/UIElements/Makefile.am (modified)

	Added SpecificFragmentController and subclasses that contain ...