# # ChangeLog for / # # Generated by Trac 1.4.4 # Jan 12, 2025, 12:04:30 AM Wed, 13 Jun 2012 17:39:09 GMT Frederik Heber [f221e3] * src/molecule_geometry.cpp (modified) FIX: molecule::RotateToPrincipalAxisSystem() now always normalizes ... Wed, 13 Jun 2012 17:39:09 GMT Frederik Heber [06ccb1b] * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def (modified) FIX: LinearInterpolationofTrajectoriesAction requires _unsigned_ ints ... Wed, 13 Jun 2012 17:39:09 GMT Frederik Heber [1c99d1] * src/Actions/MoleculeAction/BondFileAction.def (modified) FIX: BondFileAction requires _unsigned_ ints for parameter skiplines ... Wed, 13 Jun 2012 17:39:08 GMT Frederik Heber [8ac11f] * src/Actions/FragmentationAction/FragmentationAction.def (modified) FIX: FragmentationAction requires _unsigned_ int for Order parameter. Wed, 13 Jun 2012 17:39:08 GMT Frederik Heber [688fb6] * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/CommandAction/VerboseAction.def (modified) FIX: VerboseAction requires _unsigned_ int as verbose parameter. Wed, 13 Jun 2012 17:39:07 GMT Frederik Heber [8d9b41] * src/Actions/FillAction/FillSphericalSurfaceAction.def (modified) FIX: FillSphericalSurfaceAction requires _unsigned_ int for count ... Wed, 13 Jun 2012 17:39:07 GMT Frederik Heber [d496fd] * src/Filling/Inserter/SurfaceInserter.cpp (modified) FIX: SurfaceInserter now always normalizes alignedAxis in cstor. Wed, 13 Jun 2012 17:39:06 GMT Frederik Heber [7d9416] * src/Actions/Values.cpp (modified) * src/Actions/Values.hpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.def (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.def (modified) * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser_validate.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser_validate.hpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/CommandLineUI/Query/RealSpaceMatrixCommandLineQuery.cpp (moved) * src/UIElements/CommandLineUI/TypeEnumContainer.cpp (modified) * src/UIElements/CommandLineUI/TypeEnumContainer.hpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/Pipe/RealSpaceMatrixQtQueryPipe.cpp (moved) * src/UIElements/Qt4/Pipe/RealSpaceMatrixQtQueryPipe.hpp (moved) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/RealSpaceMatrixQtQuery.cpp (moved) * src/UIElements/Query/RealSpaceMatrixQuery.cpp (moved) * src/UIElements/TextUI/Query/RealSpaceMatrixTextQuery.cpp (moved) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) Turned query into query - CenterInBox and ... Wed, 13 Jun 2012 17:39:04 GMT Frederik Heber [a483e4] * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.def (modified) SetRandomNumbersDistributionAction does not request complex ... Wed, 13 Jun 2012 17:39:04 GMT Frederik Heber [97f9b9] * src/Actions/WorldAction/SetBoundaryConditionsAction.def (modified) * src/Box.cpp (modified) * src/Box.hpp (modified) * src/Box_BoundaryConditions.cpp (modified) * src/Box_BoundaryConditions.hpp (modified) * src/unittests/Box_BoundaryConditionsUnitTest.cpp (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at (modified) * tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at (modified) SetBoundaryConditionsAction requires vector instead of string ... Wed, 13 Jun 2012 17:39:03 GMT Frederik Heber [8ea3e7] * src/Actions/MoleculeAction/CopyAction.cpp (modified) * src/Actions/MoleculeAction/CopyAction.def (modified) * src/Actions/UndoRedoHelpers.cpp (modified) * src/Actions/UndoRedoHelpers.hpp (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) CopyMolecule can now copy all currently selected molecules. - this ... Wed, 13 Jun 2012 17:39:02 GMT Frederik Heber [2382d7] * src/Actions/FillAction/FillRegularGridAction.def (modified) * src/Filling/Mesh/CubeMesh.cpp (modified) * src/Filling/Mesh/CubeMesh.hpp (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at (modified) FillRegularGrid now uses std::vector instead of Vector. ... Wed, 13 Jun 2012 17:39:01 GMT Frederik Heber [7951b9] * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.def (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) Rewrote SurfaceCorrelationAction such that selected atoms are used in ... Wed, 13 Jun 2012 17:39:01 GMT Frederik Heber [e45c1d] * src/Parameters/ContinuousValue.hpp (modified) * src/Parameters/ContinuousValue_impl.hpp (modified) * src/Parameters/Parameter.hpp (modified) * src/Parameters/ParameterExceptions.hpp (added) * src/Parameters/Parameter_impl.hpp (modified) * src/Parameters/Validators/DiscreteValidator.hpp (modified) * src/Parameters/Validators/DiscreteValidator_impl.hpp (modified) * src/Parameters/Validators/RangeValidator.hpp (modified) * src/Parameters/Validators/RangeValidator_impl.hpp (modified) * src/Parameters/Value.hpp (modified) * src/Parameters/ValueInterface.hpp (modified) * src/Parameters/Value_impl.hpp (modified) * src/Parameters/unittests/ContinuousValueTest.cpp (modified) * src/Parameters/unittests/DiscreteValueTest.cpp (modified) * src/Parameters/unittests/Makefile.am (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/MpqcParser_Parameters.hpp (modified) * src/Parser/Psi3Parser_Parameters.cpp (modified) * src/Parser/Psi3Parser_Parameters.hpp (modified) * src/UIElements/Dialog.cpp (modified) Added ParameterExceptions, is caught by Dialog::checkAll() for the ... Wed, 13 Jun 2012 17:38:59 GMT Frederik Heber [e5d7970] * src/Parameters/Validators/RangeValidator.hpp (modified) RangeValidator cstor now can be given start and end of interval ... Wed, 13 Jun 2012 17:38:58 GMT Frederik Heber [bf72ec] * src/Parameters/Value.hpp (modified) FIX: Specialized ConvertTo for std::vector templates. - this ... Wed, 13 Jun 2012 17:38:39 GMT Frederik Heber [16876c] * src/Parameters/StreamOperators.hpp (modified) Implemented all stream operator >> functions in StreamOperators.hpp. ... Mon, 11 Jun 2012 09:53:20 GMT Frederik Heber [7b1a19] * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) FIX: Removed unneeded ranges in PairCorrelationAction::performCall(). Mon, 11 Jun 2012 09:53:20 GMT Frederik Heber [33d0af] * src/Parameters/Validators/DiscreteValidator_impl.hpp (modified) * src/Parameters/Validators/Ops_Validator.hpp (added) * src/Parameters/Validators/Ops_Validator_impl.hpp (added) * src/Parameters/unittests/Makefile.am (modified) * src/Parameters/unittests/Ops_ValidatorTest.cpp (added) * src/Parameters/unittests/Ops_ValidatorTest.hpp (added) * src/Parser/Makefile.am (modified) Ops_Validators: new operators (&&, ||, !) - created a unittest for ... Mon, 11 Jun 2012 09:53:19 GMT Frederik Heber [d555b8] * src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (modified) Atom/RotateAroundOriginByAngleAction: recalculating radians - ... Mon, 11 Jun 2012 09:53:19 GMT Frederik Heber [c70fb4] * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoubleQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) QtQueries use initial Parameter values Mon, 11 Jun 2012 09:53:19 GMT Frederik Heber [95f965] * src/Actions/Action.cpp (modified) * src/Parameters/Value.hpp (modified) * src/Parameters/ValueInterface.hpp (modified) * src/Parameters/Value_impl.hpp (modified) * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoubleQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/StringQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) QtQueries only set default values if not already set - added ... Mon, 11 Jun 2012 09:53:19 GMT Frederik Heber [f10b0c] * src/Actions/Action.cpp (modified) * src/Actions/Action.hpp (modified) * src/Actions/Action_impl_header.hpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/AddAction.def (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (modified) * src/Actions/AtomAction/SaveSelectedAtomsAction.cpp (modified) * src/Actions/AtomAction/TranslateAction.cpp (modified) * src/Actions/CommandAction/BondLengthTableAction.cpp (modified) * src/Actions/CommandAction/ElementDbAction.cpp (modified) * src/Actions/CommandAction/FastParsingAction.cpp (modified) * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.cpp (modified) * src/Actions/MoleculeAction/CopyAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.cpp (modified) * src/Actions/ParserAction/SetOutputFormatsAction.cpp (modified) * src/Actions/ParserAction/SetParserParametersAction.cpp (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/OutputAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/SetBoundaryConditionsAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetWorldTimeAction.cpp (modified) * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/Parameters/Parameter.hpp (modified) * src/Parameters/Parameter_impl.hpp (modified) * src/Parameters/StreamOperators.hpp (added) * src/Parameters/Value.hpp (modified) * src/Parameters/Value_impl.hpp (modified) * src/Parameters/VectorFromString.hpp (deleted) * src/Parameters/unittests/Makefile.am (modified) * src/Parser/Parameters/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (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/BoxCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (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/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/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/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Qt4/Pipe/AtomQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/AtomQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/AtomsQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/AtomsQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/BoxQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/BoxQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/DoubleQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/DoubleQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/ElementQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/ElementQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/ElementsQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/ElementsQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/FileQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/FileQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/IntQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/IntQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/MoleculeQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/MoleculeQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/MoleculesQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/MoleculesQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/QtQueryListPipe.hpp (modified) * src/UIElements/Qt4/Pipe/QtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/RandomNumberDistribution_ParametersQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/RandomNumberDistribution_ParametersQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/StringQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/StringQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/VectorsQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/VectorsQtQueryPipe.hpp (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/Query/AtomQtQuery.cpp (modified) * src/UIElements/Qt4/Query/AtomsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Qt4/Query/BoxQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoubleQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoublesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/ElementQtQuery.cpp (modified) * src/UIElements/Qt4/Query/ElementsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FileQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/MoleculeQtQuery.cpp (modified) * src/UIElements/Qt4/Query/MoleculesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/RandomNumberDistribution_ParametersQtQuery.cpp (modified) * src/UIElements/Qt4/Query/StringQtQuery.cpp (modified) * src/UIElements/Qt4/Query/StringsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorsQtQuery.cpp (modified) * src/UIElements/Query/AtomQuery.cpp (modified) * src/UIElements/Query/AtomsQuery.cpp (modified) * src/UIElements/Query/BooleanQuery.cpp (modified) * src/UIElements/Query/BoxQuery.cpp (modified) * src/UIElements/Query/DoubleQuery.cpp (modified) * src/UIElements/Query/DoublesQuery.cpp (modified) * src/UIElements/Query/ElementQuery.cpp (modified) * src/UIElements/Query/ElementsQuery.cpp (modified) * src/UIElements/Query/FileQuery.cpp (modified) * src/UIElements/Query/IntQuery.cpp (modified) * src/UIElements/Query/IntsQuery.cpp (modified) * src/UIElements/Query/MoleculeQuery.cpp (modified) * src/UIElements/Query/MoleculesQuery.cpp (modified) * src/UIElements/Query/RandomNumberDistribution_ParametersQuery.cpp (modified) * src/UIElements/Query/StringQuery.cpp (modified) * src/UIElements/Query/StringsQuery.cpp (modified) * src/UIElements/Query/UnsignedIntQuery.cpp (modified) * src/UIElements/Query/UnsignedIntsQuery.cpp (modified) * src/UIElements/Query/VectorQuery.cpp (modified) * src/UIElements/Query/VectorsQuery.cpp (modified) * src/UIElements/TextUI/Query/AtomTextQuery.cpp (modified) * src/UIElements/TextUI/Query/AtomsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/BooleanTextQuery.cpp (modified) * src/UIElements/TextUI/Query/BoxTextQuery.cpp (modified) * src/UIElements/TextUI/Query/DoubleTextQuery.cpp (modified) * src/UIElements/TextUI/Query/DoublesTextQuery.cpp (modified) * src/UIElements/TextUI/Query/ElementTextQuery.cpp (modified) * src/UIElements/TextUI/Query/ElementsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/FileTextQuery.cpp (modified) * src/UIElements/TextUI/Query/IntTextQuery.cpp (modified) * src/UIElements/TextUI/Query/IntsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/MoleculeTextQuery.cpp (modified) * src/UIElements/TextUI/Query/MoleculesTextQuery.cpp (modified) * src/UIElements/TextUI/Query/RandomNumberDistribution_ParametersTextQuery.cpp (modified) * src/UIElements/TextUI/Query/StringTextQuery.cpp (modified) * src/UIElements/TextUI/Query/StringsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/Query/UnsignedIntTextQuery.cpp (modified) * src/UIElements/TextUI/Query/UnsignedIntsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/VectorTextQuery.cpp (modified) * src/UIElements/TextUI/Query/VectorsTextQuery.cpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) disastrously big and ugly commit - using new Parameter classes: ... Wed, 06 Jun 2012 13:10:31 GMT Michael Ankele [b9c69d] * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order5.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order6.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order5.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order6.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order5.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order6.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order1.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order2.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order3.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order4.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order5.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order6.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at (modified) TESTFIX: Wrong usage of --output-types vector argument in ... Wed, 06 Jun 2012 13:04:21 GMT Michael Ankele [118f1e] * src/Parameters/Parameter.hpp (modified) * src/Parameters/ParameterAsString.hpp (modified) * src/Parameters/ParameterInterface.hpp (modified) * src/Parameters/Parameter_impl.hpp (modified) * src/Parameters/Validators/RangeValidator_impl.hpp (modified) * src/Parameters/VectorFromString.hpp (modified) * src/Parser/FormatParser_Parameters.cpp (modified) * src/Parser/FormatParser_Parameters.hpp (modified) * src/Parser/Makefile.am (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/MpqcParser_Parameters.hpp (modified) * src/Parser/Parameters/ContinuousParameter.hpp (deleted) * src/Parser/Parameters/ContinuousParameter_impl.hpp (deleted) * src/Parser/Parameters/ContinuousValue.hpp (deleted) * src/Parser/Parameters/ContinuousValue_impl.hpp (deleted) * src/Parser/Parameters/DiscreteParameter.hpp (deleted) * src/Parser/Parameters/DiscreteParameter_impl.hpp (deleted) * src/Parser/Parameters/DiscreteValue.hpp (deleted) * src/Parser/Parameters/DiscreteValue_impl.hpp (deleted) * src/Parser/Parameters/Parameter.hpp (deleted) * src/Parser/Parameters/ParameterStorage.cpp (modified) * src/Parser/Parameters/ParameterStorage.hpp (modified) * src/Parser/Parameters/StringParameter.cpp (deleted) * src/Parser/Parameters/StringParameter.hpp (deleted) * src/Parser/Parameters/ValueInterface.hpp (deleted) * src/Parser/Parameters/unittests/ContinuousParameterUnitTest.cpp (deleted) * src/Parser/Parameters/unittests/ContinuousParameterUnitTest.hpp (deleted) * src/Parser/Parameters/unittests/ContinuousValueUnitTest.cpp (deleted) * src/Parser/Parameters/unittests/ContinuousValueUnitTest.hpp (deleted) * src/Parser/Parameters/unittests/DiscreteParameterUnitTest.cpp (deleted) * src/Parser/Parameters/unittests/DiscreteParameterUnitTest.hpp (deleted) * src/Parser/Parameters/unittests/DiscreteValueUnitTest.cpp (deleted) * src/Parser/Parameters/unittests/DiscreteValueUnitTest.hpp (deleted) * src/Parser/Parameters/unittests/Makefile.am (modified) * src/Parser/Parameters/unittests/ParameterStorageUnitTest.cpp (modified) * src/Parser/Parameters/unittests/StringParameterUnitTest.cpp (modified) * src/Parser/Psi3Parser_Parameters.cpp (modified) * src/Parser/Psi3Parser_Parameters.hpp (modified) ParameterStorage now uses ParameterAsString class Fri, 01 Jun 2012 15:31:25 GMT Michael Ankele [6c05d8] * src/Parameters/Parameter_impl.hpp (modified) * src/Parameters/Value.hpp (modified) * src/Parameters/Value_impl.hpp (modified) * src/Parameters/unittests/ContinuousParameterTest.cpp (modified) * src/Parameters/unittests/ContinuousValueTest.cpp (modified) * src/Parameters/unittests/DiscreteParameterTest.cpp (modified) * src/Parameters/unittests/DiscreteValueTest.cpp (modified) FIX: Value, empty validators - conversion string -> string ... Thu, 31 May 2012 13:25:16 GMT Michael Ankele [7dc60a] * src/Parameters/ParameterAsString.hpp (added) * src/Parameters/ParameterInterface.hpp (modified) * src/Parameters/ValueAsString.hpp (added) * src/Parameters/ValueInterface.hpp (modified) * src/Parameters/unittests/Makefile.am (modified) added ParameterAsString class for Parsers Thu, 31 May 2012 13:25:16 GMT Michael Ankele [7d98e7] * src/Parameters/VectorFromString.hpp (modified) istream>>Vector: added assertion Thu, 31 May 2012 13:25:16 GMT Michael Ankele [0b84b9] * src/Parser/FormatParser_Parameters.cpp (modified) * src/Parser/FormatParser_Parameters.hpp (modified) * src/Parser/Parameters/ContinuousParameter.hpp (modified) * src/Parser/Parameters/ContinuousParameter_impl.hpp (modified) * src/Parser/Parameters/ContinuousValue.hpp (modified) * src/Parser/Parameters/DiscreteParameter.hpp (modified) * src/Parser/Parameters/DiscreteParameter_impl.hpp (modified) * src/Parser/Parameters/DiscreteValue.hpp (modified) * src/Parser/Parameters/Parameter.hpp (modified) * src/Parser/Parameters/ParameterStorage.cpp (modified) * src/Parser/Parameters/ParameterStorage.hpp (modified) * src/Parser/Parameters/StringParameter.cpp (modified) * src/Parser/Parameters/StringParameter.hpp (modified) * src/Parser/Parameters/ValueInterface.hpp (modified) * src/Parser/Parameters/unittests/ParameterStorageUnitTest.cpp (modified) renamed old Parser/Parameter classes - Parameter -> ParserParameter ... Thu, 31 May 2012 13:25:16 GMT Michael Ankele [3c5ef5] * src/Parameters/ContinuousParameter.hpp (deleted) * src/Parameters/ContinuousParameter_impl.hpp (deleted) * src/Parameters/ContinuousValue.hpp (modified) * src/Parameters/ContinuousValue_impl.hpp (modified) * src/Parameters/DiscreteParameter.hpp (deleted) * src/Parameters/DiscreteParameter_impl.hpp (deleted) * src/Parameters/DiscreteValue.hpp (deleted) * src/Parameters/DiscreteValue_impl.hpp (deleted) * src/Parameters/Range.hpp (deleted) * src/Parameters/Validators/DiscreteValidator.hpp (modified) * src/Parameters/Validators/DiscreteValidator_impl.hpp (modified) * src/Parameters/Validators/RangeValidator.hpp (modified) * src/Parameters/Validators/RangeValidator_impl.hpp (added) * src/Parameters/Validators/VectorRangeValidator.hpp (deleted) * src/Parameters/Value.hpp (modified) * src/Parameters/Value_impl.hpp (modified) * src/Parameters/VectorFromString.hpp (added) * src/Parameters/unittests/ContinuousParameterTest.cpp (modified) * src/Parameters/unittests/ContinuousValueTest.cpp (modified) * src/Parameters/unittests/DiscreteValueTest.cpp (modified) * src/Parameters/unittests/Makefile.am (modified) * src/Parameters/unittests/ValueTest.cpp (deleted) * src/Parameters/unittests/ValueTest.hpp (deleted) DiscreteValueTest uses new Value class Thu, 31 May 2012 13:25:15 GMT Michael Ankele [9b5eb0] * src/Parameters/Validators/DiscreteValidator.hpp (modified) * src/Parameters/Validators/DiscreteValidator_impl.hpp (added) * src/Parameters/unittests/Makefile.am (modified) added DiscreteValidator.findIndexOfValue - created xxx_impl.hpp Thu, 31 May 2012 13:25:03 GMT Michael Ankele [047cad] * src/Parameters/ContinuousParameter_impl.hpp (modified) * src/Parameters/ContinuousValue.hpp (modified) * src/Parameters/ContinuousValue_impl.hpp (modified) * src/Parameters/DiscreteValue.hpp (modified) * src/Parameters/DiscreteValue_impl.hpp (modified) * src/Parameters/Value.hpp (modified) * src/Parameters/ValueInterface.hpp (modified) * src/Parameters/Value_impl.hpp (modified) * src/Parameters/unittests/ContinuousValueTest.cpp (modified) * src/Parameters/unittests/ContinuousValueTest.hpp (modified) * src/Parameters/unittests/DiscreteValueTest.cpp (modified) * src/Parameters/unittests/DiscreteValueTest.hpp (modified) added string functions to ValueInterface - ContinuousParameter and ... Tue, 22 May 2012 12:50:26 GMT Michael Ankele [30ebdd] * src/Parameters/unittests/DiscreteParameterTest.cpp (modified) DiscreteParameterTest: using new Parameter class Tue, 22 May 2012 12:50:26 GMT Michael Ankele [adcfc6] * src/Parameters/Parameter.hpp (added) * src/Parameters/ParameterInterface.hpp (modified) * src/Parameters/Parameter_impl.hpp (added) * src/Parameters/unittests/ContinuousParameterTest.cpp (modified) added Parameter class - ContinuousParameterTest works - fixed ... Tue, 22 May 2012 12:50:09 GMT Michael Ankele [fc32ad] * src/Parameters/Validators/VectorRangeValidator.hpp (added) * src/Parameters/unittests/Makefile.am (modified) * src/Parameters/unittests/ValueTest.cpp (modified) added VectorRangeValidator Tue, 22 May 2012 12:09:10 GMT Michael Ankele [ad6917] * src/Parameters/Validators/DiscreteValidator.hpp (modified) * src/Parameters/Value.hpp (modified) * src/Parameters/Value_impl.hpp (modified) * src/Parameters/unittests/ValueTest.cpp (modified) appendValidValue for DiscreteValidator Tue, 22 May 2012 12:09:10 GMT Michael Ankele [8f130c] * src/Parameters/Validators/DiscreteValidator.hpp (modified) * src/Parameters/Validators/DummyValidator.hpp (modified) * src/Parameters/Validators/RangeValidator.hpp (modified) * src/Parameters/Validators/Validator.hpp (modified) * src/Parameters/Value_impl.hpp (modified) made Validators comparable Tue, 22 May 2012 12:09:04 GMT Michael Ankele [4892c3] * src/Parameters/Validators/DiscreteValidator.hpp (modified) * src/Parameters/Validators/DummyValidator.hpp (modified) * src/Parameters/Validators/RangeValidator.hpp (modified) * src/Parameters/Validators/Validator.hpp (modified) * src/Parameters/Value.hpp (modified) * src/Parameters/Value_impl.hpp (modified) * src/Parameters/unittests/Makefile.am (modified) * src/Parameters/unittests/ValueTest.cpp (added) * src/Parameters/unittests/ValueTest.hpp (added) added ValueTest (unit test) - fixed many minor problems in Value ... Tue, 22 May 2012 11:28:20 GMT Michael Ankele [a9a8f9] * src/Parameters/Validators/DiscreteValidator.hpp (modified) * src/Parameters/Validators/DummyValidator.hpp (modified) * src/Parameters/Validators/RangeValidator.hpp (modified) * src/Parameters/Validators/Validator.hpp (modified) * src/Parameters/Value.hpp (added) * src/Parameters/Value_impl.hpp (added) Value implementation - Validator made cloneable Tue, 22 May 2012 11:28:20 GMT Michael Ankele [d85126] * src/Parameters/Validators/DiscreteValidator.hpp (modified) FIX: missing #include Tue, 22 May 2012 11:28:11 GMT Michael Ankele [a696f9] * src/Parameters/Validators/RangeValidator.hpp (added) * src/Parameters/unittests/Makefile.am (modified) added RangeValidator Tue, 22 May 2012 10:57:53 GMT Michael Ankele [916a2d] * src/Parameters/Validators/DiscreteValidator.hpp (added) * src/Parameters/unittests/Makefile.am (modified) added DiscreteValidator Mon, 21 May 2012 13:24:36 GMT Michael Ankele [20fdc5] * src/Parameters/Validators/DummyValidator.hpp (modified) DummyValidator: added constructor Mon, 21 May 2012 13:24:25 GMT Michael Ankele [0ba371] * src/Parameters/Validators/DummyValidator.hpp (added) * src/Parameters/Validators/Validator.hpp (added) * src/Parameters/unittests/Makefile.am (modified) added Validator (Interface) - also added DummyValidator Mon, 21 May 2012 12:39:55 GMT Michael Ankele [9cd0d0] * src/Parameters/ContinuousParameter.hpp (modified) * src/Parameters/ContinuousParameter_impl.hpp (modified) * src/Parameters/DiscreteParameter.hpp (modified) * src/Parameters/DiscreteParameter_impl.hpp (modified) * src/Parameters/ParameterInterface.hpp (moved) * src/Parameters/unittests/Makefile.am (modified) refactoring: rename Paramater -> ParameterInterface Mon, 21 May 2012 11:54:00 GMT Michael Ankele [c5e7313] * src/Parameters/ContinuousValue.hpp (modified) * src/Parameters/DiscreteValue.hpp (modified) operator Parameter = T Mon, 21 May 2012 11:53:49 GMT Michael Ankele [7d1b6a] * src/Parameters/ContinuousValue.hpp (modified) * src/Parameters/ContinuousValue_impl.hpp (modified) * src/Parameters/unittests/ContinuousParameterTest.cpp (modified) * src/Parameters/unittests/ContinuousParameterTest.hpp (modified) * src/Parameters/unittests/ContinuousValueTest.cpp (modified) * src/Parameters/unittests/ContinuousValueTest.hpp (modified) * src/Parameters/unittests/Makefile.am (modified) created some ContinuousValue tests Fri, 18 May 2012 16:05:40 GMT Michael Ankele [85d89b] * src/Parameters/Range.hpp (added) * src/Parameters/unittests/Makefile.am (modified) range as template specialization Fri, 18 May 2012 15:24:37 GMT Michael Ankele [992bd5] * src/Actions/Action.hpp (modified) * src/Parameters/ContinuousValue_impl.hpp (modified) * src/UIElements/Menu/Menu.cpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) fixed some typoes in comments Fri, 18 May 2012 15:24:20 GMT Michael Ankele [c513b7] * src/Parameters/ContinuousValue.hpp (modified) * src/Parameters/ContinuousValue_impl.hpp (modified) * src/Parameters/DiscreteValue.hpp (modified) * src/Parameters/DiscreteValue_impl.hpp (modified) removed Converter from Parameters Tue, 17 Apr 2012 11:39:19 GMT Michael Ankele [dbb533] * src/Parameters/ContinuousParameter_impl.hpp (modified) * src/Parameters/ContinuousValue_impl.hpp (modified) * src/Parameters/DiscreteParameter_impl.hpp (modified) * src/Parameters/DiscreteValue.hpp (modified) * src/Parameters/unittests/ContinuousParameterTest.cpp (moved) * src/Parameters/unittests/ContinuousParameterTest.hpp (moved) * src/Parameters/unittests/ContinuousValueTest.cpp (moved) * src/Parameters/unittests/ContinuousValueTest.hpp (moved) * src/Parameters/unittests/DiscreteParameterTest.cpp (moved) * src/Parameters/unittests/DiscreteParameterTest.hpp (moved) * src/Parameters/unittests/DiscreteValueTest.cpp (moved) * src/Parameters/unittests/DiscreteValueTest.hpp (moved) * src/Parameters/unittests/Makefile.am (modified) * src/Parameters/unittests/ParameterStorageUnitTest.cpp (deleted) * src/Parameters/unittests/ParameterStorageUnitTest.hpp (deleted) * src/Parameters/unittests/StringParameterUnitTest.cpp (deleted) * src/Parameters/unittests/StringParameterUnitTest.hpp (deleted) * src/unittests/Makefile.am (modified) updated Parameters' unittests - renamed "xxxUnitTest" -> "xxxTest" ... Tue, 17 Apr 2012 11:39:18 GMT Michael Ankele [c68409] * src/Parameters/ContinuousParameter.hpp (added) * src/Parameters/ContinuousParameter_impl.hpp (added) * src/Parameters/ContinuousValue.hpp (added) * src/Parameters/ContinuousValue_impl.hpp (added) * src/Parameters/DiscreteParameter.hpp (added) * src/Parameters/DiscreteParameter_impl.hpp (added) * src/Parameters/DiscreteValue.hpp (added) * src/Parameters/DiscreteValue_impl.hpp (added) * src/Parameters/Parameter.hpp (added) * src/Parameters/ValueInterface.hpp (added) * src/Parameters/unittests/ContinuousParameterUnitTest.cpp (added) * src/Parameters/unittests/ContinuousParameterUnitTest.hpp (added) * src/Parameters/unittests/ContinuousValueUnitTest.cpp (added) * src/Parameters/unittests/ContinuousValueUnitTest.hpp (added) * src/Parameters/unittests/DiscreteParameterUnitTest.cpp (added) * src/Parameters/unittests/DiscreteParameterUnitTest.hpp (added) * src/Parameters/unittests/DiscreteValueUnitTest.cpp (added) * src/Parameters/unittests/DiscreteValueUnitTest.hpp (added) * src/Parameters/unittests/Makefile.am (added) * src/Parameters/unittests/ParameterStorageUnitTest.cpp (added) * src/Parameters/unittests/ParameterStorageUnitTest.hpp (added) * src/Parameters/unittests/StringParameterUnitTest.cpp (added) * src/Parameters/unittests/StringParameterUnitTest.hpp (added) copied Parameters and template-ized Thu, 12 Apr 2012 07:31:26 GMT Frederik Heber [e44956] * configure.ac (modified) Set version to 1.2.4 - Molecuilder library is now 8:0:1. - ... Wed, 11 Apr 2012 16:56:55 GMT Frederik Heber [b2c302] * src/Actions/Action.hpp (modified) * src/Actions/ActionRegistry.hpp (modified) * src/Actions/ValueStorage.hpp (modified) * src/UIElements/Dialog.hpp (modified) * src/documentation/constructs/actions.dox (modified) * src/documentation/constructs/constructs.dox (modified) * src/documentation/constructs/values.dox (added) * src/documentation/userinterfaces/userinterfaces.dox (modified) DOCU: Extended documentation on how values from the user are ... Wed, 11 Apr 2012 16:53:04 GMT Frederik Heber [be21fa] * src/Actions/Action.cpp (modified) * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (modified) * src/Actions/AtomAction/SaveSelectedAtomsAction.cpp (modified) * src/Actions/AtomAction/TranslateAction.cpp (modified) * src/Actions/CommandAction/BondLengthTableAction.cpp (modified) * src/Actions/CommandAction/ElementDbAction.cpp (modified) * src/Actions/CommandAction/FastParsingAction.cpp (modified) * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/CommandAction/VersionAction.cpp (modified) * src/Actions/CommandAction/WarrantyAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified) * src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.cpp (modified) * src/Actions/MoleculeAction/CopyAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.cpp (modified) * src/Actions/ParserAction/SetOutputFormatsAction.cpp (modified) * src/Actions/ParserAction/SetParserParametersAction.cpp (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/InvertAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/InvertMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/BoundInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/OutputAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/SetBoundaryConditionsAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetWorldTimeAction.cpp (modified) Moved getParametersfromValueStorage() call from each single Action ... Wed, 11 Apr 2012 16:52:59 GMT Frederik Heber [3e93332] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) FIX: Corrected includes of GLWorldScene and GLWorldView. Wed, 11 Apr 2012 16:52:37 GMT Frederik Heber [53059e] * src/Element/element.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/BoxQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.hpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) * src/UIElements/Query/BooleanQuery.cpp (modified) * src/UIElements/Query/DoubleQuery.cpp (modified) * src/UIElements/Query/IntQuery.cpp (modified) * src/UIElements/Query/UnsignedIntQuery.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (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_bond.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (added) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp (added) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) * src/UIElements/Views/Qt4/QtElementList.cpp (added) * src/UIElements/Views/Qt4/QtElementList.hpp (added) * src/UIElements/Views/Qt4/QtWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtWorldView.hpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/molecule.cpp (modified) Merge branch 'michi-track-molecules' into stable Conflicts: ... Fri, 06 Apr 2012 11:57:59 GMT Frederik Heber [3927ef] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) GL: molecule selection boxes - only instantiated for selected ... Fri, 06 Apr 2012 11:57:58 GMT Frederik Heber [1ce04b] * src/Element/element.hpp (modified) TYPO in comment Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [a39006] * src/UIElements/Views/Qt4/QtWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtWorldView.hpp (modified) QtWorldView: only refill on repaint Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [25b3559] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) QtElementList: only refill on repaint Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [225cf5] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) REFACTOR: GL: made drawSelectionBox its own function Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [3b229e] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) GL: made hover/selection materials static - no more ... Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [c67518] * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (added) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp (added) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) GL: molecules show if they're selected (mostly dummy) - adden new ... Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [42c6a47] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) REFACTOR: removed duplicate variable in GLMoleculeObject (m_mesh, ... Fri, 06 Apr 2012 11:57:22 GMT Frederik Heber [5a2a06] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) GL: sending more signals to redraw - atoms send changed() to scene ... Fri, 06 Apr 2012 11:57:22 GMT Frederik Heber [d53902] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) GL: atoms show if they're selected Fri, 06 Apr 2012 11:57:22 GMT Frederik Heber [fbb1f1] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) GLMoleculeObject_bond: dynamic bond distance via matrices Fri, 06 Apr 2012 11:57:22 GMT Frederik Heber [343a4b] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) GL: bond tracks its atoms' position changes Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [8a77ac] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) GL: track atoms changing position - handles ... Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [69643a] * src/World.cpp (modified) * src/World.hpp (modified) World: made selection changes observable Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [6e6b90] * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) VectorQtQuery: allowing negative values Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [85a23f] * src/UIElements/Qt4/Pipe/BoxQtQueryPipe.cpp (modified) FIX: BoxQtQuery crashed (matrix initialized as 0) Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [85b112] * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) made BooleanQtQuery a checkbox Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [51b5d1] * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Query/BooleanQuery.cpp (modified) * src/UIElements/Query/DoubleQuery.cpp (modified) * src/UIElements/Query/IntQuery.cpp (modified) * src/UIElements/Query/UnsignedIntQuery.cpp (modified) FIX: missing initializers for QtQueries Fri, 06 Apr 2012 11:57:20 GMT Frederik Heber [4ddcfb] * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) FIX: BooleanQtQuery: missing Layout creation before use Fri, 06 Apr 2012 11:57:20 GMT Frederik Heber [a14fe3] * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) VectorQtQuery implemented Fri, 06 Apr 2012 11:57:20 GMT Frederik Heber [1de61e] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) QtElementList: selection calls actions Fri, 06 Apr 2012 11:57:20 GMT Frederik Heber [b14efe] * src/UIElements/Views/Qt4/QtWorldView.cpp (modified) QtWorldView: selection in widget calls actions Fri, 06 Apr 2012 11:57:20 GMT Frederik Heber [613f8c] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) added a selection material to GLMoleculeObject (still unused) Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [818201] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) added a dirty flag to QtElementList (still unused) Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [79b59b] * src/UIElements/Views/Qt4/QtWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtWorldView.hpp (modified) made QtWorldView a QTreeWidget Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [575343] * src/molecule.cpp (modified) added OBSERVE to molecule::SetNameFromFilename Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [59a28e] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) QtElementList improved - occurrence added - connected to molecule ... Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [f20fa5] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) made QtElementList a QTreeWidget Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [0e6156] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/QtElementList.cpp (added) * src/UIElements/Views/Qt4/QtElementList.hpp (added) new class: QtElementList Fri, 06 Apr 2012 11:57:18 GMT Frederik Heber [244f81] * src/UIElements/Qt4/QtMainWindow.cpp (modified) QTabWidget for worldDisplay Fri, 06 Apr 2012 11:47:02 GMT Frederik Heber [c0ed1e] * src/WorldTime.cpp (modified) FIX: WorldTime::setTime only gives update when given time step is ... Fri, 06 Apr 2012 11:46:16 GMT Frederik Heber [d00370] * src/Box.cpp (modified) * src/unittests/BoxUnitTest.cpp (modified) FIX: Box does not notify (though update) when set conditions or ... Fri, 06 Apr 2012 11:46:15 GMT Frederik Heber [760c4c] * src/Atom/atom_bondedparticle.cpp (modified) * src/Atom/atom_observable.hpp (modified) * src/Atom/atom_particleinfo.cpp (modified) * src/documentation/constructs/observers_observables.dox (modified) Cleaned observer structure in atom. - Added new channel ... Fri, 06 Apr 2012 11:46:15 GMT Frederik Heber [6a3c83] * src/molecule.cpp (modified) * src/molecule.hpp (modified) Cleaned observer structure in molecule. - FIX: Several OBSERVE were ... Fri, 06 Apr 2012 11:46:15 GMT Frederik Heber [d25bec] * src/World.hpp (modified) * src/documentation/constructs/observers_observables.dox (modified) Cleaned the structure of Observers, i.e. what they report. - The ... Fri, 06 Apr 2012 11:46:15 GMT Frederik Heber [006e1e] * src/Parser/ChangeTracker.cpp (modified) * src/Parser/ChangeTracker.hpp (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/UIElements/TextUI/TextWindow.cpp (modified) FIX: ChangeTracker has not been observing AtomObserver so far. - ... Fri, 06 Apr 2012 11:45:54 GMT Frederik Heber [23fd43] * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) FIX: TremoloParser now contains usedFields_load and _save to allow ... Fri, 06 Apr 2012 11:45:30 GMT Frederik Heber [531f27] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.cpp (added) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.def (added) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.hpp (added) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-Exttypes/post/test-right.exttypes (added) * tests/regression/Parser/Tremolo-Exttypes/post/test-wrong.exttypes (added) * tests/regression/Parser/Tremolo-Exttypes/pre/test.xyz (added) * tests/regression/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added SaveSelectedAtomsAsExtTypesAction that creates a tremolo- ... Fri, 06 Apr 2012 11:44:51 GMT Frederik Heber [80ca29] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.def (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.def (modified) * tests/regression/Filling/RegularGrid/post/double_sles-undo.data (added) * tests/regression/Filling/RegularGrid/post/single_sles-undo.data (added) * tests/regression/Filling/RegularGrid/post/solved_double_sles.data (added) * tests/regression/Filling/RegularGrid/post/solved_single_sles.data (added) * tests/regression/Filling/RegularGrid/post/tensid.data (deleted) * tests/regression/Filling/RegularGrid/pre/double_sles.data (added) * tests/regression/Filling/RegularGrid/pre/single_sles.data (added) * tests/regression/Filling/RegularGrid/pre/sles.potentials (moved) * tests/regression/Filling/RegularGrid/pre/tensid.data (deleted) * tests/regression/Filling/RegularGrid/pre/water.data (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at (added) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at (modified) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Added regression test Filling/RegularGrid with and without a ... Fri, 06 Apr 2012 11:44:51 GMT Frederik Heber [72e4c95] * tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at (modified) tempcommit: regression tests Filling/SphericalSurface Undo/Redo were ... Fri, 06 Apr 2012 11:44:51 GMT Frederik Heber [af9be32] * src/Actions/UndoRedoHelpers.cpp (modified) * src/Actions/UndoRedoHelpers.hpp (modified) * src/Bond/BondInfo.cpp (added) * src/Bond/BondInfo.hpp (added) * src/Makefile.am (modified) Added BondInfo to store bond's state information for later re- ... Fri, 06 Apr 2012 11:44:51 GMT Frederik Heber [06070b] * src/Atom/AtomicInfo.cpp (modified) AtomicInfo now also stores and restores the bond state information ... Fri, 06 Apr 2012 11:44:50 GMT Frederik Heber [cc9119] * src/Atom/atom_bondedparticle.cpp (modified) * src/Atom/atom_bondedparticle.hpp (modified) Refactored BondedParticle::removeAllBonds() into variant with and ...