# # ChangeLog for src/Actions # # Generated by Trac 1.4.4 # Apr 12, 2025, 1:43:00 AM Mon, 10 Dec 2012 10:10:56 GMT Frederik 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 [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 10:10:56 GMT Frederik Heber [758e56] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) printReceivedFullResults() now multiplies long-range potential times ... Mon, 10 Dec 2012 10:10:19 GMT Frederik 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 ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber [343401] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) longrangeData nows needs its own MatrixNrLookup, since job ids are ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber [3dd32f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/AllLevelSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) MatrixNrLookup ist now used const throughout templated functors. - ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber [c9f9bb] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/AllLevelSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) * src/UIElements/Makefile.am (modified) Combining FragmentResult's id and ...Data in ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber [995e2f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) createMatrixNrLookup() now just needs vector. - ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber [0398bd] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Converter/DataConverter.hpp (added) * src/Fragmentation/Converter/Makefile.am (added) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (added) * src/Fragmentation/Summation/SumUpPerLevel.hpp (added) * src/Makefile.am (modified) Moved ConvertDataTo and ..SumUpPerLevel into distinct header files. Tue, 27 Nov 2012 08:35:33 GMT Frederik Heber [7f8525] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/SetValues/Histogram.cpp (modified) Changed overall debug levels in output of FragmentationAutomationAction. Tue, 27 Nov 2012 08:35:29 GMT Frederik Heber [1f76f3] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) Fullsolution in printReceivedFullResults() has to be given extra. Wed, 21 Nov 2012 12:46:32 GMT Frederik Heber [c5feef] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/VMGDataFused.hpp (modified) * src/Jobs/VMGDataMap.hpp (modified) Added energy_potential to fusion keys in VMGDataFused and summing up ... Wed, 21 Nov 2012 12:46:32 GMT Frederik Heber [06865e] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) FragmentationAutomationAction now also treats the case correctly with ... Wed, 21 Nov 2012 12:46:30 GMT Frederik Heber [358ddb] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (added) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGDataFused.hpp (added) * src/Jobs/VMGDataMap.hpp (added) * src/Jobs/VMGData_printKeyNames.hpp (added) FragmentationAutomationAction now also sums up potential and obtain ... Wed, 21 Nov 2012 10:14:33 GMT Frederik Heber [a0f8d3] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) Generalized template functions Convert(MPQC)DataTo and ... Wed, 21 Nov 2012 10:03:24 GMT Frederik Heber [184943] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/SetValues/Fragment.cpp (modified) * src/Fragmentation/SetValues/Fragment.hpp (modified) * src/Jobs/MPQCDataFused.hpp (modified) * src/Jobs/MPQCDataMap.hpp (modified) Added Fragment to MPQCData fusion maps and is used in ... Wed, 21 Nov 2012 10:03:23 GMT Frederik Heber [849cd8] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) Created new function sumUpChargeDensity() that just sums up the grid. ... Wed, 21 Nov 2012 10:00:17 GMT Frederik Heber [94d530f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) Added template function SumUpPerLevel() that does now all the ... Wed, 21 Nov 2012 09:57:02 GMT Frederik Heber [635645] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) Translated convertMPQCDatato...() into specialized template functions ... Wed, 21 Nov 2012 09:57:01 GMT Frederik Heber [c4ee08] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) Extracted several functions out of printReceivedMPQCResults(). Tue, 20 Nov 2012 11:04:12 GMT Frederik Heber [36bb2d] * configure.ac (modified) * m4/lx_find_mpi.m4 (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/KeySetsContainer.cpp (modified) * src/Fragmentation/KeySetsContainer.hpp (modified) * src/Fragmentation/SetValues/Histogram.cpp (modified) * src/Fragmentation/SetValues/Histogram.hpp (modified) * src/Fragmentation/SetValues/IndexedVectors.cpp (modified) * src/Fragmentation/SetValues/IndexedVectors.hpp (modified) * src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.cpp (modified) * src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.hpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (added) * src/Fragmentation/Summation/AllLevelSummator.hpp (moved) * src/Fragmentation/Summation/HeaderPrinter.hpp (added) * src/Fragmentation/Summation/IndexSetContainer.cpp (added) * src/Fragmentation/Summation/IndexSetContainer.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (added) * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/SubsetMap.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (added) * src/Fragmentation/Summation/Summation_impl.hpp (added) * src/Fragmentation/Summation/Summator.hpp (modified) * src/Fragmentation/Summation/ValuePrinter.hpp (added) * src/Fragmentation/Summation/ZeroInstance.hpp (added) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/SummationUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SummationUnitTest.hpp (added) * src/Fragmentation/Summation/writeTable.hpp (added) * src/Fragmentation/analyzer.cpp (modified) * src/Fragmentation/joiner.cpp (modified) * src/Jobs/Grid/Makefile.am (added) * src/Jobs/Grid/SamplingGrid.cpp (added) * src/Jobs/Grid/SamplingGrid.hpp (added) * src/Jobs/Grid/SamplingGridProperties.cpp (added) * src/Jobs/Grid/SamplingGridProperties.hpp (added) * src/Jobs/Grid/unittests/Makefile.am (added) * src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp (added) * src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.hpp (added) * src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (added) * src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp (added) * src/Jobs/InterfaceVMGJob.cpp (added) * src/Jobs/InterfaceVMGJob.hpp (added) * src/Jobs/MPQCData.cpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/MPQCDataFused.hpp (modified) * src/Jobs/MPQCDataMap.hpp (modified) * src/Jobs/MPQCData_printKeyNames.hpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGData.cpp (added) * src/Jobs/VMGData.hpp (added) * src/Jobs/VMGJob.cpp (added) * src/Jobs/VMGJob.hpp (added) * src/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/unittests/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) Merge branch 'VMGJob_SamplingNucleiCharges' into Candidate_v1.3.5 Mon, 19 Nov 2012 10:27:51 GMT Frederik Heber [d61161] * Makefile.am (modified) * configure.ac (modified) * data/Makefile.am (added) * data/icons/Makefile.am (added) * data/icons/icon_select_atom.png (added) * data/icons/icon_select_atom.svg (added) * data/icons/icon_select_molecule.png (added) * data/icons/icon_select_molecule.svg (added) * data/icons/icon_view_stereo.png (added) * data/icons/icon_view_stereo.svg (added) * data/icons/logos.qrc (added) * src/Actions/FillAction/FillSurfaceAction.cpp (moved) * src/Actions/FillAction/FillSurfaceAction.def (moved) * src/Actions/FillAction/FillSurfaceAction.hpp (moved) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.def (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (moved) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.def (added) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.hpp (added) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.def (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp (moved) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.def (added) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.hpp (added) * src/Actions/SelectionAction/Shapes/AllShapesAction.cpp (added) * src/Actions/SelectionAction/Shapes/AllShapesAction.def (added) * src/Actions/SelectionAction/Shapes/AllShapesAction.hpp (added) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.cpp (added) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.def (added) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.hpp (added) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.cpp (added) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.def (added) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.hpp (added) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.cpp (added) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.def (added) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.hpp (added) * src/Actions/ShapeAction/CombineShapesAction.cpp (added) * src/Actions/ShapeAction/CombineShapesAction.def (added) * src/Actions/ShapeAction/CombineShapesAction.hpp (added) * src/Actions/ShapeAction/CreateShapeAction.cpp (added) * src/Actions/ShapeAction/CreateShapeAction.def (added) * src/Actions/ShapeAction/CreateShapeAction.hpp (added) * src/Actions/ShapeAction/RemoveShapeAction.cpp (added) * src/Actions/ShapeAction/RemoveShapeAction.def (added) * src/Actions/ShapeAction/RemoveShapeAction.hpp (added) * src/Makefile.am (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/DiscreteValidator.hpp (modified) * src/Parameters/Validators/Ops_Validator_impl.hpp (modified) * src/Parameters/Validators/STLVectorValidator.hpp (modified) * src/Parameters/Validators/Specific/BoundaryConditionValidator.cpp (modified) * src/Parameters/Validators/Specific/BoundaryConditionValidator.hpp (modified) * src/Parameters/Validators/Specific/ParserTypeValidator.cpp (modified) * src/Parameters/Validators/Specific/ParserTypeValidator.hpp (modified) * src/Parameters/Validators/Specific/RandomNumberValidators.cpp (modified) * src/Parameters/Validators/Specific/RandomNumberValidators.hpp (modified) * src/Parameters/Validators/Specific/ShapeNameValidator.cpp (added) * src/Parameters/Validators/Specific/ShapeNameValidator.hpp (added) * src/Parameters/Validators/Specific/ShapeOpValidator.cpp (added) * src/Parameters/Validators/Specific/ShapeOpValidator.hpp (added) * src/Parameters/Validators/Specific/ShapeTypeValidator.cpp (added) * src/Parameters/Validators/Specific/ShapeTypeValidator.hpp (added) * src/Shapes/BaseShapes.cpp (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/Shape.cpp (modified) * src/Shapes/Shape.hpp (modified) * src/Shapes/ShapeFactory.cpp (added) * src/Shapes/ShapeFactory.hpp (added) * src/Shapes/ShapeRegistry.cpp (added) * src/Shapes/ShapeRegistry.hpp (added) * src/Shapes/ShapeType.hpp (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Shapes/unittests/ShapeFactoryUnitTest.cpp (added) * src/Shapes/unittests/ShapeFactoryUnitTest.hpp (added) * src/Shapes/unittests/ShapeRegistryUnitTest.cpp (added) * src/Shapes/unittests/ShapeRegistryUnitTest.hpp (added) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Qt4/Query/AtomsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoublesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/ElementsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/MoleculesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/QtQueryList.hpp (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/VectorsQtQuery.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (added) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.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/QtInfoBox.cpp (modified) * src/UIElements/Views/Qt4/QtShapeController.cpp (added) * src/UIElements/Views/Qt4/QtShapeController.hpp (added) * src/UIElements/Views/Qt4/QtShapeList.cpp (added) * src/UIElements/Views/Qt4/QtShapeList.hpp (added) * src/cleanUp.cpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) Merge branch 'michi-list-query-validator' into stable Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [4adef7] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) Added some debugging output to FragmentationAutomationAction. Fri, 16 Nov 2012 14:13:46 GMT Frederik Heber [fb881a] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) Energy- and Timetable are given without eigenvalues and flops, ... Fri, 16 Nov 2012 14:13:46 GMT Frederik Heber [27afbf] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/ValuePrinter.hpp (modified) * src/Fragmentation/Summation/writeTable.hpp (added) FragmentationAutomationAction now prints table of results for energy, ... Fri, 16 Nov 2012 14:13:46 GMT Frederik Heber [c42a43] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/ValuePrinter.hpp (added) Added ValuePrinter with templated operator() for mpl::for_each to ... Fri, 16 Nov 2012 14:13:46 GMT Frederik Heber [20b3df] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/HeaderPrinter.hpp (added) * src/Fragmentation/Summation/Makefile.am (modified) Added HeaderPrinter with templated operator() for mpl::for_each to ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber [ff9963] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (moved) * src/Fragmentation/Summation/AllLevelSummator.hpp (moved) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (modified) * src/Fragmentation/Summation/Summation_impl.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SummationUnitTest.cpp (modified) (Orthogonal)Summation now goes level-wise. - print(Orthogonal)Sum ... Fri, 16 Nov 2012 14:13:44 GMT Frederik Heber [a3a382] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) FragmentationAutomationAction creates instance of ... Fri, 16 Nov 2012 14:13:43 GMT Frederik Heber [a67a04] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/SetValues/IndexedVectors.cpp (modified) * src/Fragmentation/SetValues/IndexedVectors.hpp (modified) * src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.cpp (modified) * src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.hpp (modified) IndexedVector's cstor ignores -1 as indices. - this is to allow for ... Fri, 16 Nov 2012 14:03:40 GMT Frederik Heber [8b58ac] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/KeySetsContainer.cpp (modified) * src/Fragmentation/KeySetsContainer.hpp (modified) * src/Fragmentation/analyzer.cpp (modified) * src/Fragmentation/joiner.cpp (modified) * src/controller_MPQCCommandJob.cpp (modified) KeySetsContainer::ParseKeySets() may now parse arbitrary files. - ... Fri, 16 Nov 2012 11:10:27 GMT Frederik Heber [f20da5] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/RemoveShapeAction.cpp (added) * src/Actions/ShapeAction/RemoveShapeAction.def (added) * src/Actions/ShapeAction/RemoveShapeAction.hpp (added) RemoveShapeAction added Fri, 16 Nov 2012 11:10:27 GMT Frederik Heber [d893672] * src/Actions/ShapeAction/CreateShapeAction.cpp (modified) CreateShapeAction: redo() implemented Fri, 16 Nov 2012 11:10:27 GMT Frederik Heber [842aac] * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/CreateShapeAction.cpp (modified) * src/Actions/ShapeAction/CreateShapeAction.def (modified) * src/Actions/ShapeAction/SetShapeAction.cpp (deleted) * src/Actions/ShapeAction/SetShapeAction.def (deleted) * src/Actions/ShapeAction/SetShapeAction.hpp (deleted) * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) * src/Shapes/unittests/ShapeFactoryUnitTest.cpp (modified) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) Refactoring: FillSurfaceAction uses ShapeRegistry Fri, 16 Nov 2012 11:10:26 GMT Frederik Heber [060c7d] * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp (modified) Refactoring: NotAllAtomsInsideVolumeAction uses ShapeRegistry Fri, 16 Nov 2012 11:10:07 GMT Frederik Heber [ff9e5a] * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (modified) * src/cleanUp.cpp (modified) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) Refactoring: AllAtomsInsideVolumeAction uses ShapeRegistry - ... Thu, 15 Nov 2012 17:31:11 GMT Frederik Heber [d475a6] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/CombineShapesAction.cpp (added) * src/Actions/ShapeAction/CombineShapesAction.def (added) * src/Actions/ShapeAction/CombineShapesAction.hpp (added) * tests/Python/AllActions/options.dat (modified) CombineShapesAction added Thu, 15 Nov 2012 17:31:10 GMT Frederik Heber [2c004d] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.def (modified) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.cpp (added) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.def (added) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.hpp (added) * tests/Python/AllActions/options.dat (modified) SelectionNotShapeByNameAction added Thu, 15 Nov 2012 17:31:10 GMT Frederik Heber [a27dcb] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.cpp (added) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.def (added) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.hpp (added) SelectionNotAllShapesAction added Thu, 15 Nov 2012 17:31:09 GMT Frederik Heber [663606] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.cpp (added) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.def (added) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.hpp (added) * tests/Python/AllActions/options.dat (modified) SelectionShapeByNameAction added Thu, 15 Nov 2012 17:31:09 GMT Frederik Heber [4cd00e] * src/Actions/ShapeAction/SetShapeAction.def (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/ShapeNameValidator.cpp (modified) * src/Parameters/Validators/Specific/ShapeNameValidator.hpp (modified) * src/Parameters/Validators/Specific/ShapeTypeValidator.cpp (added) * src/Parameters/Validators/Specific/ShapeTypeValidator.hpp (added) ShapeName/TypeValidator implemented and renamed Thu, 15 Nov 2012 17:31:09 GMT Frederik Heber [70bce9] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Shapes/AllShapesAction.cpp (added) * src/Actions/SelectionAction/Shapes/AllShapesAction.def (added) * src/Actions/SelectionAction/Shapes/AllShapesAction.hpp (added) AllShapesAction added Thu, 15 Nov 2012 17:31:08 GMT Frederik Heber [6131d8] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/CreateShapeAction.cpp (added) * src/Actions/ShapeAction/CreateShapeAction.def (added) * src/Actions/ShapeAction/CreateShapeAction.hpp (added) * tests/Python/AllActions/options.dat (modified) CreateShapeAction added Thu, 15 Nov 2012 17:31:07 GMT Frederik Heber [eff536] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.def (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (moved) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.def (added) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.hpp (added) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.def (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp (moved) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.def (added) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.hpp (added) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) AllAtomsInsideCuboid/SphereAction > AllAtomsInsideVolumeAction (using ... Thu, 15 Nov 2012 17:31:07 GMT Frederik Heber [09eaac] * src/Actions/FillAction/FillSurfaceAction.cpp (moved) * src/Actions/FillAction/FillSurfaceAction.def (moved) * src/Actions/FillAction/FillSurfaceAction.hpp (moved) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at (modified) FillSphericalSurfaceAction > FillSurfaceAction (using shape factory) Thu, 15 Nov 2012 17:31:06 GMT Frederik Heber [98d03b] * src/Actions/ShapeAction/SetShapeAction.def (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/ShapeNameValidator.cpp (added) * src/Parameters/Validators/Specific/ShapeNameValidator.hpp (added) * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) ShapeNameValidator added Thu, 15 Nov 2012 17:31:06 GMT Frederik Heber [4dc309] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/SetShapeAction.cpp (added) * src/Actions/ShapeAction/SetShapeAction.def (added) * src/Actions/ShapeAction/SetShapeAction.hpp (added) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * tests/Python/AllActions/options.dat (modified) SetShapeAction added Thu, 15 Nov 2012 15:12:54 GMT Frederik Heber [fb69e9] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/IndexSetContainer.cpp (added) * src/Fragmentation/Summation/IndexSetContainer.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) Added conversion constructor from KeySetsContainer to ... Thu, 15 Nov 2012 15:12:54 GMT Frederik Heber [cd77fc] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) Positions and charges of nuclei are also contained in MPQCData and ... Thu, 15 Nov 2012 15:10:05 GMT Frederik Heber [092be05] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) FragmentationAutomationAction now sums up times in non-orthogonal manner. Thu, 15 Nov 2012 15:03:17 GMT Frederik Heber [c6ca23] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (moved) * src/Fragmentation/Summation/printOrthogonalSum.hpp (moved) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (modified) Renamed Summator and printSum to OrthogonalSummator and ... Thu, 15 Nov 2012 14:52:20 GMT Frederik Heber [c37c20] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/MPQCDataFused.hpp (modified) * src/Jobs/MPQCDataMap.hpp (modified) * src/Jobs/MPQCData_printKeyNames.hpp (modified) Added SamplingGrid summation to FragmentationAutomationAction. - ... Wed, 14 Nov 2012 10:02:51 GMT Frederik Heber [28c025] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/Grid/SamplingGrid.cpp (added) * src/Jobs/Grid/SamplingGrid.hpp (added) * src/Jobs/Grid/SamplingGridProperties.cpp (added) * src/Jobs/Grid/SamplingGridProperties.hpp (added) * src/Jobs/MPQCData.cpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) Added SamplingGrid and SamplingGridProperties to contain information ... Wed, 14 Nov 2012 10:02:51 GMT Frederik Heber [d12d621] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) VMGJob, MPQCJob, and MPQCData now contain information how to sample ... Wed, 14 Nov 2012 10:02:50 GMT Frederik Heber [2764e0] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) Added ConvertFragmentResultToMPQCData to ... Wed, 14 Nov 2012 10:01:46 GMT Frederik Heber [69c733] * configure.ac (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * tests/Python/AllActions/options.dat (modified) Added second part to FragmentationAutomationAction that calculates ... Mon, 12 Nov 2012 16:04:54 GMT Frederik Heber [e13990b] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/MPQCDataMap.hpp (modified) FragmentationAutomationAction now also sums up the forces from each ... Mon, 12 Nov 2012 16:04:54 GMT Frederik Heber [e06820] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Histogram/unittests/Makefile.am (deleted) * src/Fragmentation/SetValues/Histogram.cpp (moved) * src/Fragmentation/SetValues/Histogram.hpp (moved) * src/Fragmentation/SetValues/Makefile.am (moved) * src/Fragmentation/SetValues/unittests/HistogramUnitTest.cpp (moved) * src/Fragmentation/SetValues/unittests/HistogramUnitTest.hpp (moved) * src/Fragmentation/SetValues/unittests/Makefile.am (added) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/unittests/Makefile.am (modified) Renamed Fragmentation/Histogram/ -> Fragmentation/SetValues/ - also ... Mon, 12 Nov 2012 16:04:54 GMT Frederik Heber [dde8ec] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) * src/Jobs/MPQCDataMap.hpp (modified) Histograms are now summed up, too. - added Histogram cstor that ... Mon, 12 Nov 2012 16:04:54 GMT Frederik Heber [1f66c7] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/printKeyNames.hpp (added) * src/Fragmentation/Summation/printSum.hpp (modified) * src/Jobs/MPQCData_printKeyNames.hpp (moved) * src/Jobs/Makefile.am (modified) Renamed and extracted namespace FusionKeyNames -> printKeyNames. - ... Mon, 12 Nov 2012 16:04:54 GMT Frederik Heber [286e36] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/printSum.hpp (added) * src/Jobs/MPQCData_printName.hpp (modified) Placed template functor printSum into own module. Mon, 12 Nov 2012 16:04:53 GMT Frederik Heber [adccae] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/MPQCData.cpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/MPQCDataFused.hpp (modified) * src/Jobs/MPQCDataMap.hpp (modified) * src/Jobs/MPQCData_printName.hpp (modified) Split MPQCData::energy_electron_repulsion into _coulomb and ... Mon, 12 Nov 2012 16:04:51 GMT Frederik Heber [8cae4c] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/MPQCDataFused.hpp (modified) * src/Jobs/MPQCDataMap.hpp (modified) * src/Jobs/MPQCData_printName.hpp (added) * src/Jobs/Makefile.am (modified) FragmentationAutomationAction now may sum up almost everything. - ... Sat, 10 Nov 2012 15:57:58 GMT Frederik Heber [56df37] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/Summator.hpp (added) * src/Jobs/MPQCDataFused.hpp (added) * src/Jobs/MPQCDataMap.hpp (added) * src/Jobs/Makefile.am (modified) Added general-purpose Summator that is basis for OrthogonalSummation ... Thu, 08 Nov 2012 13:13:53 GMT Frederik Heber [965e2f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/UIElements/Makefile.am (modified) Added OrthogonalSummation of eigenvalues as Histogram to ... Thu, 08 Nov 2012 13:13:51 GMT Frederik Heber [a2215d] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) FIX: OrthogonalSummation must cover also the full set for which no ... Thu, 08 Nov 2012 13:13:19 GMT Frederik Heber [6ca578] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/UIElements/Makefile.am (modified) Simple use of OrthogonalSummation in FragmentationAutomationAction. ... Thu, 08 Nov 2012 13:13:19 GMT Frederik Heber [c5324f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) Refactored FragmentationAutomationAction, pulling out bracketed ... Mon, 29 Oct 2012 09:09:56 GMT Frederik Heber [4bc75d] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/MPQCCommandJob.hpp (modified) * src/Jobs/MPQCData.cpp (moved) * src/Jobs/MPQCData.hpp (moved) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/unittests/MPQCDataUnitTest.cpp (modified) * src/controller_MPQCCommandJob.cpp (modified) Renamed files MPQCCommandJob_MPQCData -> MPQCData. Fri, 26 Oct 2012 15:54:07 GMT Frederik Heber [a9558f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/MPQCCommandJob.cpp (modified) * src/Jobs/MPQCCommandJob_MPQCData.cpp (modified) * src/Jobs/MPQCCommandJob_MPQCData.hpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/unittests/MPQCCommandJobUnitTest.cpp (modified) * src/Jobs/unittests/MPQCDataUnitTest.cpp (modified) * src/controller_MPQCCommandJob.cpp (modified) Restructured MPQCData, added times, and nuclear repulsion energy. - ... Fri, 26 Oct 2012 15:54:07 GMT Frederik Heber [28e894] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/MPQCJob.cpp (added) * src/Jobs/MPQCJob.hpp (added) * src/Jobs/Makefile.am (modified) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (modified) FragmentationAutomationAction now creates MPQCJobs. - MPQCJobs are ... Fri, 26 Oct 2012 13:11:19 GMT Frederik Heber [be6b3a] * src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified) Selection(Not)AtomById now always return valid state object. - we ... Fri, 26 Oct 2012 13:11:18 GMT Frederik Heber [f7c7cf] * src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByIdAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.def (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/AtomById/post/id01_missing.xyz (added) * tests/regression/Selection/Atoms/AtomById/post/id01_present.xyz (added) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id-multiple.at (added) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id-multiple.at (added) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) Selection(Not)AtomById now works on multiple ids. - this closed ... Fri, 26 Oct 2012 13:11:18 GMT Frederik Heber [3a51bd] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/StretchBondAction.cpp (added) * src/Actions/MoleculeAction/StretchBondAction.def (added) * src/Actions/MoleculeAction/StretchBondAction.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/StretchBond/post/ethane.xyz (added) * tests/regression/Molecules/StretchBond/pre/ethane.xyz (added) * tests/regression/Molecules/StretchBond/testsuite-molecules-stretch-bond.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Added new StretchBondAction to stretch the bond within a molecule. ... Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber [94d5ac6] * LinearAlgebra/src/LinearAlgebra/BoxVector.cpp (modified) * LinearAlgebra/src/LinearAlgebra/Line.cpp (modified) * LinearAlgebra/src/LinearAlgebra/LinePoint.cpp (modified) * LinearAlgebra/src/LinearAlgebra/LineSegment.cpp (modified) * LinearAlgebra/src/LinearAlgebra/LineSegmentSet.cpp (modified) * LinearAlgebra/src/LinearAlgebra/LinearSystemOfEquations.cpp (modified) * LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp (modified) * LinearAlgebra/src/LinearAlgebra/MatrixVector_ops.cpp (modified) * LinearAlgebra/src/LinearAlgebra/Plane.cpp (modified) * LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.cpp (modified) * LinearAlgebra/src/LinearAlgebra/Space.cpp (modified) * LinearAlgebra/src/LinearAlgebra/Vector.cpp (modified) * LinearAlgebra/src/LinearAlgebra/VectorContent.cpp (modified) * LinearAlgebra/src/LinearAlgebra/VectorInterface.cpp (modified) * LinearAlgebra/src/LinearAlgebra/leastsquaremin.cpp (modified) * LinearAlgebra/src/LinearAlgebra/vector_ops.cpp (modified) * LinearAlgebra/src/unittests/LineUnitTest.cpp (modified) * LinearAlgebra/src/unittests/LinearSystemOfEquationsUnitTest.cpp (modified) * LinearAlgebra/src/unittests/MatrixContentSymmetricUnitTest.cpp (modified) * LinearAlgebra/src/unittests/MatrixContentUnitTest.cpp (modified) * LinearAlgebra/src/unittests/PlaneUnitTest.cpp (modified) * LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.cpp (modified) * LinearAlgebra/src/unittests/TestRunnerMain.cpp (modified) * LinearAlgebra/src/unittests/UnitTestMain.cpp (modified) * LinearAlgebra/src/unittests/VectorContentUnitTest.cpp (modified) * LinearAlgebra/src/unittests/VectorSetUnitTest.cpp (modified) * LinearAlgebra/src/unittests/VectorUnitTest.cpp (modified) * src/Actions/Action.cpp (modified) * src/Actions/ActionHistory.cpp (modified) * src/Actions/ActionRegistry.cpp (modified) * src/Actions/ActionSequence.cpp (modified) * src/Actions/ActionTrait.cpp (modified) * src/Actions/AnalysisAction/CalculateBoundingBoxAction.cpp (modified) * src/Actions/AnalysisAction/CalculateCellVolumeAction.cpp (modified) * src/Actions/AnalysisAction/CalculateMolarMassAction.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/PrincipalAxisSystemAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/RemoveAction.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/HelpRedistributeAction.cpp (added) * src/Actions/CommandAction/HelpRedistributeAction.def (added) * src/Actions/CommandAction/HelpRedistributeAction.hpp (added) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/CommandAction/VersionAction.cpp (modified) * src/Actions/CommandAction/WarrantyAction.cpp (modified) * src/Actions/ErrorAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified) * src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/MethodAction.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/OptionRegistry.cpp (modified) * src/Actions/OptionTrait.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/Process.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp (modified) * src/Actions/RedoAction.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/UndoAction.cpp (modified) * src/Actions/UndoRedoHelpers.cpp (modified) * src/Actions/Values.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/OutputAsAction.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/pyMoleCuilder.cpp (modified) * src/Actions/unittests/ActionRegistryUnitTest.cpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/Actions/unittests/AtomsCalculationUnitTest.cpp (modified) * src/Actions/unittests/ManipulateAtomsUnitTest.cpp (modified) * src/Analysis/analysis_bonds.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Analysis/unittests/AnalysisBondsUnitTest.cpp (modified) * src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * src/Analysis/unittests/CountBondsUnitTest.cpp (modified) * src/Atom/AtomObserver.cpp (modified) * src/Atom/AtomicInfo.cpp (modified) * src/Atom/CopyAtoms/CopyAtoms_SaturateDanglingBonds.cpp (modified) * src/Atom/CopyAtoms/CopyAtoms_withBonds.cpp (modified) * src/Atom/TesselPoint.cpp (modified) * src/Atom/atom.cpp (modified) * src/Atom/atom_atominfo.cpp (modified) * src/Atom/atom_bondedparticle.cpp (modified) * src/Atom/atom_bondedparticleinfo.cpp (modified) * src/Atom/atom_graphnode.cpp (modified) * src/Atom/atom_graphnodeinfo.cpp (modified) * src/Atom/atom_observable.cpp (modified) * src/Atom/atom_particleinfo.cpp (modified) * src/Atom/unittests/AtomObserverUnitTest.cpp (modified) * src/Atom/unittests/CopyAtomsInterfaceUnitTest.cpp (modified) * src/AtomIdSet.cpp (modified) * src/Bond/BondInfo.cpp (modified) * src/Bond/GraphEdge.cpp (modified) * src/Bond/bond.cpp (modified) * src/Bond/bond_observable.cpp (modified) * src/Box.cpp (modified) * src/Box_BoundaryConditions.cpp (modified) * src/ControllerOptions_MPQCCommandJob.cpp (modified) * src/Descriptors/AtomDescriptor.cpp (modified) * src/Descriptors/AtomIdDescriptor.cpp (modified) * src/Descriptors/AtomOfMoleculeDescriptor.cpp (modified) * src/Descriptors/AtomOfMoleculeSelectionDescriptor.cpp (modified) * src/Descriptors/AtomOrderDescriptor.cpp (modified) * src/Descriptors/AtomSelectionDescriptor.cpp (modified) * src/Descriptors/AtomShapeDescriptor.cpp (modified) * src/Descriptors/AtomTypeDescriptor.cpp (modified) * src/Descriptors/AtomsWithinDistanceOfDescriptor.cpp (modified) * src/Descriptors/MoleculeDescriptor.cpp (modified) * src/Descriptors/MoleculeFormulaDescriptor.cpp (modified) * src/Descriptors/MoleculeIdDescriptor.cpp (modified) * src/Descriptors/MoleculeNameDescriptor.cpp (modified) * src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp (modified) * src/Descriptors/MoleculeOrderDescriptor.cpp (modified) * src/Descriptors/MoleculePtrDescriptor.cpp (modified) * src/Descriptors/MoleculeSelectionDescriptor.cpp (modified) * src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) * src/Descriptors/unittests/MoleculeDescriptorUnitTest.cpp (modified) * src/Dynamics/MinimiseConstrainedPotential.cpp (modified) * src/Element/element.cpp (modified) * src/Element/elements_db.cpp (modified) * src/Element/periodentafel.cpp (modified) * src/Element/unittests/ElementUnitTest.cpp (modified) * src/Element/unittests/PeriodentafelUnitTest.cpp (modified) * src/Filling/Cluster.cpp (modified) * src/Filling/Filler.cpp (modified) * src/Filling/Generators/NodeGenerator.cpp (modified) * src/Filling/Inserter/Inserter.cpp (modified) * src/Filling/Inserter/RandomInserter.cpp (modified) * src/Filling/Inserter/SimpleInserter.cpp (modified) * src/Filling/Inserter/SurfaceInserter.cpp (modified) * src/Filling/Mesh/CubeMesh.cpp (modified) * src/Filling/Mesh/Mesh.cpp (modified) * src/Filling/Predicates/AnyFillPredicate.cpp (modified) * src/Filling/Predicates/FillPredicate.cpp (modified) * src/Filling/Predicates/IsInsideDomain_FillPredicate.cpp (modified) * src/Filling/Predicates/IsInsideSurface_FillPredicate.cpp (modified) * src/Filling/Predicates/IsValidInDomain_FillPredicate.cpp (modified) * src/Filling/Predicates/IsVoidNode_FillPredicate.cpp (modified) * src/Filling/Predicates/Ops_FillPredicate.cpp (modified) * src/Filling/unittests/ClusterUnitTest.cpp (modified) * src/Filling/unittests/FillerUnitTest.cpp (modified) * src/Filling/unittests/IsInsideDomain_FillPredicateUnitTest.cpp (modified) * src/Filling/unittests/IsInsideSurface_FillPredicateUnitTest.cpp (modified) * src/Filling/unittests/IsValidInDomain_FillPredicateUnitTest.cpp (modified) * src/Filling/unittests/IsVoidNode_FillPredicateUnitTest.cpp (modified) * src/Filling/unittests/Ops_FillPredicateUnitTest.cpp (modified) * src/Formula.cpp (modified) * src/Fragmentation/AdaptivityMap.cpp (modified) * src/Fragmentation/BondsPerShortestPath.cpp (modified) * src/Fragmentation/EnergyMatrix.cpp (modified) * src/Fragmentation/ForceMatrix.cpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Graph.cpp (modified) * src/Fragmentation/HessianMatrix.cpp (modified) * src/Fragmentation/KeySet.cpp (modified) * src/Fragmentation/KeySetsContainer.cpp (modified) * src/Fragmentation/MatrixContainer.cpp (modified) * src/Fragmentation/PowerSetGenerator.cpp (modified) * src/Fragmentation/UniqueFragments.cpp (modified) * src/Fragmentation/analyzer.cpp (modified) * src/Fragmentation/datacreator.cpp (modified) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/Fragmentation/helpers.cpp (modified) * src/Fragmentation/joiner.cpp (modified) * src/Fragmentation/unittests/KeySetsContainerUnitTest.cpp (modified) * src/Fragmentation/unittests/MatrixContainerUnitTest.cpp (modified) * src/Graph/BondGraph.cpp (modified) * src/Graph/BreadthFirstSearchAdd.cpp (modified) * src/Graph/BuildInducedSubgraph.cpp (modified) * src/Graph/CheckAgainstAdjacencyFile.cpp (modified) * src/Graph/ConnectedSubgraph.cpp (modified) * src/Graph/CyclicStructureAnalysis.cpp (modified) * src/Graph/DepthFirstSearchAnalysis.cpp (modified) * src/Graph/unittests/BondGraphUnitTest.cpp (modified) * src/Graph/unittests/CheckAgainstAdjacencyFileUnitTest.cpp (modified) * src/Helpers/defs.cpp (modified) * src/Jobs/MPQCCommandJob.cpp (modified) * src/Jobs/MPQCCommandJob_MPQCData.cpp (modified) * src/Jobs/unittests/MPQCCommandJobUnitTest.cpp (modified) * src/Jobs/unittests/MPQCDataUnitTest.cpp (modified) * src/LinkedCell/LinkedCell.cpp (modified) * src/LinkedCell/LinkedCell_Controller.cpp (modified) * src/LinkedCell/LinkedCell_Model.cpp (modified) * src/LinkedCell/LinkedCell_Model_LinkedCellArrayCache.cpp (modified) * src/LinkedCell/LinkedCell_Model_Update.cpp (modified) * src/LinkedCell/LinkedCell_Model_changeModel.cpp (modified) * src/LinkedCell/LinkedCell_View.cpp (modified) * src/LinkedCell/linkedcell.cpp (modified) * src/LinkedCell/tripleIndex.cpp (modified) * src/LinkedCell/unittests/LinkedCellUnitTest.cpp (modified) * src/LinkedCell/unittests/LinkedCell_ControllerUnitTest.cpp (modified) * src/LinkedCell/unittests/LinkedCell_ModelUnitTest.cpp (modified) * src/LinkedCell/unittests/LinkedCell_ViewUnitTest.cpp (modified) * src/LinkedCell/unittests/linkedcellUnitTest.cpp (modified) * src/LinkedCell/unittests/stubs/AtomObserverStub.cpp (modified) * src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp (modified) * src/LinkedCell/unittests/stubs/TesselPointStub.cpp (modified) * src/LinkedCell/unittests/stubs/WorldTimeStub.cpp (modified) * src/MoleculeLeafClass.cpp (modified) * src/Parameters/Validators/Specific/ActionNameValidator.cpp (modified) * src/Parameters/Validators/Specific/AtomDataValidator.cpp (modified) * src/Parameters/Validators/Specific/AtomIdValidator.cpp (modified) * src/Parameters/Validators/Specific/BoundaryConditionValidator.cpp (modified) * src/Parameters/Validators/Specific/BoxLengthValidator.cpp (modified) * src/Parameters/Validators/Specific/BoxVectorValidator.cpp (modified) * src/Parameters/Validators/Specific/FileSuffixValidator.cpp (modified) * src/Parameters/Validators/Specific/FormulaValidator.cpp (modified) * src/Parameters/Validators/Specific/KeyValueValidator.cpp (modified) * src/Parameters/Validators/Specific/MoleculeIdValidator.cpp (modified) * src/Parameters/Validators/Specific/ParserFileValidator.cpp (modified) * src/Parameters/Validators/Specific/ParserTypeValidator.cpp (modified) * src/Parameters/Validators/Specific/RandomNumberValidators.cpp (modified) * src/Parameters/Validators/Specific/RealSpaceMatrixInvertibleValidator.cpp (modified) * src/Parameters/Validators/Specific/RealSpaceMatrixSymmetricValidator.cpp (modified) * src/Parameters/Validators/Specific/TimeStepPresentValidator.cpp (modified) * src/Parameters/Validators/Specific/VectorNotZeroValidator.cpp (modified) * src/Parameters/Validators/Specific/VectorPositiveComponentsValidator.cpp (modified) * src/Parameters/Validators/Specific/VectorZeroOneComponentsValidator.cpp (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) * src/Parameters/unittests/Ops_ValidatorTest.cpp (modified) * src/Parameters/unittests/stubs/ActionNameValidatorStub.cpp (modified) * src/Parameters/unittests/stubs/BoxLengthValidatorStub.cpp (modified) * src/Parameters/unittests/stubs/BoxVectorValidatorStub.cpp (modified) * src/Parameters/unittests/stubs/TimeStepPresentValidatorStub.cpp (modified) * src/Parser/ChangeTracker.cpp (modified) * src/Parser/ConfigFileBuffer.cpp (modified) * src/Parser/FormatParserStorage.cpp (modified) * src/Parser/FormatParser_Parameters.cpp (modified) * src/Parser/FormatParser_common.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/MpqcParser_Parameters_initBasis.cpp (modified) * src/Parser/Parameters/ParameterStorage.cpp (modified) * src/Parser/Parameters/unittests/ParameterStorageUnitTest.cpp (modified) * src/Parser/Parameters/unittests/StringParameterUnitTest.cpp (modified) * src/Parser/ParserTypes.cpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PcpParser_helper.cpp (modified) * src/Parser/PdbAtomInfoContainer.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/Psi3Parser.cpp (modified) * src/Parser/Psi3Parser_Parameters.cpp (modified) * src/Parser/TremoloAtomInfoContainer.cpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser_ElementKeys.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/ParserTremolo_ElementKeysUnitTest.cpp (modified) * src/Parser/unittests/ParserXmlUnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/RandomNumbers/RandomNumberDistributionFactory.cpp (modified) * src/RandomNumbers/RandomNumberDistribution_Encapsulation.cpp (modified) * src/RandomNumbers/RandomNumberDistribution_Parameters.cpp (modified) * src/RandomNumbers/RandomNumberEngineFactory.cpp (modified) * src/RandomNumbers/RandomNumberEngine_Encapsulation.cpp (modified) * src/RandomNumbers/RandomNumberEngine_Parameters.cpp (modified) * src/RandomNumbers/RandomNumberGenerator.cpp (modified) * src/RandomNumbers/RandomNumberGeneratorFactory.cpp (modified) * src/RandomNumbers/unittests/RandomNumberDistributionFactoryUnitTest.cpp (modified) * src/RandomNumbers/unittests/RandomNumberEngineFactoryUnitTest.cpp (modified) * src/RandomNumbers/unittests/RandomNumberGeneratorFactoryUnitTest.cpp (modified) * src/RandomNumbers/unittests/RandomNumberGeneratorUnitTest.cpp (modified) * src/Server.cpp (modified) * src/Shapes/BaseShapes.cpp (modified) * src/Shapes/Shape.cpp (modified) * src/Shapes/ShapeOps.cpp (modified) * src/Shapes/unittests/BaseShapesUnitTest.cpp (modified) * src/Shapes/unittests/ShapeOpsUnitTest.cpp (modified) * src/Shapes/unittests/Shape_HomogeneousPointsUnitTest.cpp (modified) * src/Shapes/unittests/stubs/ApproximateShapeAreaStub.cpp (modified) * src/Shapes/unittests/stubs/ApproximateShapeVolumeStub.cpp (modified) * src/Tesselation/ApproximateShapeArea.cpp (modified) * src/Tesselation/ApproximateShapeVolume.cpp (modified) * src/Tesselation/BoundaryLineSet.cpp (modified) * src/Tesselation/BoundaryPointSet.cpp (modified) * src/Tesselation/BoundaryPolygonSet.cpp (modified) * src/Tesselation/BoundaryTriangleSet.cpp (modified) * src/Tesselation/CandidateForTesselation.cpp (modified) * src/Tesselation/boundary.cpp (modified) * src/Tesselation/ellipsoid.cpp (modified) * src/Tesselation/tesselation.cpp (modified) * src/Tesselation/tesselationhelpers.cpp (modified) * src/Tesselation/triangleintersectionlist.cpp (modified) * src/Tesselation/unittests/TesselationUnitTest.cpp (modified) * src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp (modified) * src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified) * src/Thermostats/Berendsen.cpp (modified) * src/Thermostats/GaussianThermostat.cpp (modified) * src/Thermostats/Langevin.cpp (modified) * src/Thermostats/NoThermostat.cpp (modified) * src/Thermostats/NoseHoover.cpp (modified) * src/Thermostats/ThermoStatContainer.cpp (modified) * src/Thermostats/Thermostat.cpp (modified) * src/Thermostats/Woodcock.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser_validate.cpp (modified) * src/UIElements/CommandLineUI/CommandLineStatusIndicator.cpp (modified) * src/UIElements/CommandLineUI/CommandLineUIFactory.cpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.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/EmptyCommandLineQuery.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/CommandLineUI/TypeEnumContainer.cpp (modified) * src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.cpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/MainWindow.cpp (modified) * src/UIElements/Menu/Menu.cpp (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * src/UIElements/Menu/MenuInterface.cpp (modified) * src/UIElements/Menu/Qt4/QtMenuPipe.cpp (modified) * src/UIElements/Menu/TextMenu/ActionMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/DisplayMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/MenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/SeparatorMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/SubMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenu.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp (modified) * src/UIElements/Menu/unittests/MenuDescriptionUnitTest.cpp (modified) * src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.cpp (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtUIFactory.cpp (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/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/EmptyQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FileQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.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/QtQueryList.cpp (modified) * src/UIElements/Qt4/Query/RandomNumberDistribution_ParametersQtQuery.cpp (modified) * src/UIElements/Qt4/Query/RealSpaceMatrixQtQuery.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/EmptyQuery.cpp (modified) * src/UIElements/Query/Query.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/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/EmptyTextQuery.cpp (modified) * src/UIElements/TextUI/Query/FileTextQuery.cpp (modified) * src/UIElements/TextUI/Query/FilesTextQuery.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/RealSpaceMatrixTextQuery.cpp (modified) * src/UIElements/TextUI/Query/StringTextQuery.cpp (modified) * src/UIElements/TextUI/Query/StringsTextQuery.cpp (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/TextStatusIndicator.cpp (modified) * src/UIElements/TextUI/TextUIFactory.cpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) * src/UIElements/UIFactory.cpp (modified) * src/UIElements/Views/MethodStringView.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/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/QtStatusBar.cpp (modified) * src/UIElements/Views/Qt4/QtToolBar.cpp (modified) * src/UIElements/Views/StreamStringView.cpp (modified) * src/UIElements/Views/StringView.cpp (modified) * src/UIElements/Views/View.cpp (modified) * src/World.cpp (modified) * src/WorldTime.cpp (modified) * src/builder.cpp (modified) * src/builder_init.cpp (modified) * src/cleanUp.cpp (modified) * src/config.cpp (modified) * src/controller.cpp (modified) * src/controller_AddOn_MPQCCommandJob.cpp (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/molecule.cpp (modified) * src/molecule_geometry.cpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * src/poolworker.cpp (modified) * src/unittests/AtomIdSetUnitTest.cpp (modified) * src/unittests/BoxUnitTest.cpp (modified) * src/unittests/Box_BoundaryConditionsUnitTest.cpp (modified) * src/unittests/FormulaUnitTest.cpp (modified) * src/unittests/ListOfBondsUnitTest.cpp (modified) * src/unittests/MoleculeUnitTest.cpp (modified) * src/unittests/TestRunnerMain.cpp (modified) * src/unittests/UnitTestMain.cpp (modified) * src/unittests/WorldTimeUnitTest.cpp (modified) * src/unittests/stubs/AtomStub.cpp (modified) * src/unittests/stubs/ObserverStub.cpp (modified) * src/unittests/stubs/WorldStub.cpp (modified) * tests/CodeChecks/testsuite-project-disclaimer.at (modified) * tests/JobMarket/mpqc.cpp (modified) FIX: As we use GSL internally, we are as of now required to use GPL ... Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber [eb0d77] * src/Actions/unittests/Makefile.am (modified) * src/Analysis/unittests/Makefile.am (modified) * src/Atom/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Filling/unittests/Makefile.am (modified) * src/Graph/unittests/Makefile.am (modified) * src/LinkedCell/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/Tesselation/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) FIX: Shared library libMolecuilderJobs needs to be given explicitly ... Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber [43f2278] * src/Actions/test.sh (deleted) * src/ReMapDBondFileFromXYZ.py (deleted) FIX: removed src/Actions/test.sh and src/ReMapDBondFileFromXYZ.py. ... Mon, 27 Aug 2012 11:36:58 GMT Michael Ankele [a55e6f] * src/Actions/Makefile.am (modified) * src/Actions/ValueStorage.cpp (deleted) * src/Actions/ValueStorage.hpp (deleted) * src/cleanUp.cpp (modified) really remove ValueStorage Mon, 27 Aug 2012 11:36:58 GMT Michael Ankele [5ca6b5] * src/Actions/Action.cpp (modified) * src/Actions/Action.hpp (modified) * src/Actions/Action_impl_header.hpp (modified) * src/Actions/Action_impl_python.hpp (modified) * src/Actions/Calculation.hpp (modified) * src/Actions/Calculation_impl.hpp (modified) * src/Actions/ErrorAction.cpp (modified) * src/Actions/ErrorAction.hpp (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/MakroAction.hpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/ManipulateAtomsProcess.hpp (modified) * src/Actions/MethodAction.cpp (modified) * src/Actions/MethodAction.hpp (modified) * src/Actions/ParserAction/SetParserParametersAction.cpp (modified) * src/Actions/Reaction.hpp (modified) * src/Actions/Reaction_impl_header.hpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.hpp (modified) * src/builder_init.cpp (modified) drop deprecated references to ValueStorage Mon, 27 Aug 2012 11:36:57 GMT Michael Ankele [1887bb] * src/Actions/AtomAction/SaveSelectedAtomsAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/OutputAsAction.cpp (modified) drop compatibility for old boost version (filesystem) Fri, 10 Aug 2012 15:56:44 GMT Frederik Heber [5e7ebe] * src/Actions/Makefile.am (modified) DISTCHECKFIX: AllActionHeaders.hpp must not appear as nobase_ and ... Thu, 09 Aug 2012 12:51:34 GMT Michael Ankele [5bcbc7] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/WorldAction/OutputAction.cpp (added) * src/Actions/WorldAction/OutputAction.def (added) * src/Actions/WorldAction/OutputAction.hpp (added) OutputAction added Thu, 09 Aug 2012 12:51:10 GMT Michael Ankele [072f0e] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/WorldAction/OutputAsAction.cpp (moved) * src/Actions/WorldAction/OutputAsAction.def (moved) * src/Actions/WorldAction/OutputAsAction.hpp (moved) * tests/Python/AllActions/missing.dat (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-save.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * utils/Python/boxmaker.py.in (modified) Refactoring: renamed OutputAction -> OutputAsAction Thu, 26 Jul 2012 12:10:53 GMT Michael Ankele [b7b752] * src/Actions/ActionHistory.cpp (modified) don't undo/redo when there's nothing to undo/redo Wed, 25 Jul 2012 12:02:52 GMT Michael Ankele [cbe40b] * src/Actions/FillAction/FillSphericalSurfaceAction.def (modified) FillSphericalSurfaceAction use VectorNotZeroValidator for axis Wed, 18 Jul 2012 14:02:26 GMT Michael Ankele [5b6a4b7] * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/molecule.hpp (modified) * src/molecule_geometry.cpp (modified) molecule: RotateToPrincipalAxisSystem only needs a const Vector for axis Wed, 18 Jul 2012 14:02:26 GMT Michael Ankele [7a1e7d] * src/Actions/AtomAction/RotateAroundOriginByAngleAction.def (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/VectorNotZeroValidator.cpp (added) * src/Parameters/Validators/Specific/VectorNotZeroValidator.hpp (added) VectorNotZeroValidator added (for actions using rotation axis) Wed, 18 Jul 2012 14:02:13 GMT Michael Ankele [9d5531] * src/Actions/unittests/stubs/DummyUI.hpp (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/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/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/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/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/RealSpaceMatrixQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/RealSpaceMatrixQtQueryPipe.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/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/FilesQtQuery.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/RealSpaceMatrixQtQuery.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/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/FilesQuery.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/RealSpaceMatrixQuery.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/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/FilesTextQuery.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/RealSpaceMatrixTextQuery.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) VectorQuery: removed obsolete _check parameter Wed, 11 Jul 2012 13:02:17 GMT Frederik Heber [bd81f9] * configure.ac (modified) * m4/ax_jobmarket.m4 (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/Atom/atom_observable.cpp (modified) * src/ControllerOptions_MPQCCommandJob.cpp (added) * src/ControllerOptions_MPQCCommandJob.hpp (added) * src/Fragmentation/MatrixContainer.cpp (modified) * src/Fragmentation/MatrixContainer.hpp (modified) * src/Jobs/MPQCCommandJob.cpp (added) * src/Jobs/MPQCCommandJob.hpp (added) * src/Jobs/MPQCCommandJob_MPQCData.cpp (added) * src/Jobs/MPQCCommandJob_MPQCData.hpp (added) * src/Jobs/Makefile.am (added) * src/Jobs/unittests/MPQCCommandJobUnitTest.cpp (added) * src/Jobs/unittests/MPQCCommandJobUnitTest.hpp (added) * src/Jobs/unittests/MPQCDataUnitTest.cpp (added) * src/Jobs/unittests/MPQCDataUnitTest.hpp (added) * src/Jobs/unittests/Makefile.am (added) * src/Makefile.am (modified) * src/Server.cpp (added) * src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp (modified) * src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/CommandLineUI/Query/FilesCommandLineQuery.cpp (added) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.cpp (added) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Query/FilesQuery.cpp (added) * src/UIElements/TextUI/Query/FileTextQuery.cpp (modified) * src/UIElements/TextUI/Query/FilesTextQuery.cpp (added) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * src/controller.cpp (added) * src/controller_AddOn_MPQCCommandJob.cpp (added) * src/controller_MPQCCommandJob.cpp (added) * src/controller_MPQCCommandJob.hpp (added) * src/poolworker.cpp (added) * src/unittests/Makefile.am (modified) * tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/testsuite-globallistofactions_hpp.at (modified) * tests/Fragmentations/Makefile.am (modified) * tests/JobMarket/Makefile.am (added) * tests/JobMarket/atlocal.in (added) * tests/JobMarket/molecuilder.in (added) * tests/JobMarket/mpqc.cpp (added) * tests/JobMarket/pre/BondFragment00.in (added) * tests/JobMarket/pre/BondFragment00.out (added) * tests/JobMarket/pre/BondFragment01.out (added) * tests/JobMarket/pre/BondFragment02.out (added) * tests/JobMarket/pre/BondFragment03.out (added) * tests/JobMarket/pre/BondFragment04.out (added) * tests/JobMarket/pre/BondFragment05.out (added) * tests/JobMarket/pre/BondFragment06.out (added) * tests/JobMarket/pre/BondFragmentAdjacency.dat (added) * tests/JobMarket/pre/BondFragmentForces-Factors.dat (added) * tests/JobMarket/pre/BondFragmentKeySets.dat (added) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (added) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (added) * tests/JobMarket/testsuite-jobmarket-stand-in-mpqc.at (added) * tests/JobMarket/testsuite-jobmarket.at (added) * tests/JobMarket/testsuite.at (added) * tests/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/Python/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Merge branch 'Candidate_v1.3.0' into stable Conflicts: ... Tue, 10 Jul 2012 15:41:00 GMT Frederik Heber [004d5c] * JobMarket/AUTHORS (deleted) * JobMarket/COPYING (deleted) * JobMarket/ChangeLog (deleted) * JobMarket/INSTALL (deleted) * JobMarket/JobMarket-debug.pc.in (deleted) * JobMarket/JobMarket.pc.in (deleted) * JobMarket/Makefile.am (deleted) * JobMarket/NEWS (deleted) * JobMarket/README (deleted) * JobMarket/bootstrap (deleted) * JobMarket/build-aux/README (deleted) * JobMarket/configure.ac (deleted) * JobMarket/configure.scan (deleted) * JobMarket/doc/Doxyfile (deleted) * JobMarket/doc/Makefile.am (deleted) * JobMarket/doc/am_doxygen_include.am (deleted) * JobMarket/libJobMarket_config.h.in (deleted) * JobMarket/m4 (deleted) * JobMarket/src/JobMarket/Connection.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerCommand.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerCommandRegistry.cpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerCommandRegistry.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions.cpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions_SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions_SystemCommandJob.hpp (deleted) * JobMarket/src/JobMarket/Controller/FragmentController.cpp (deleted) * JobMarket/src/JobMarket/Controller/FragmentController.hpp (deleted) * JobMarket/src/JobMarket/Controller/controller.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_AddOn.hpp (deleted) * JobMarket/src/JobMarket/Controller/controller_AddOn_SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_SystemCommandJob.hpp (deleted) * JobMarket/src/JobMarket/Controller/controller_main.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_main.hpp (deleted) * JobMarket/src/JobMarket/ControllerChoices.hpp (deleted) * JobMarket/src/JobMarket/DefaultOptions.cpp (deleted) * JobMarket/src/JobMarket/DefaultOptions.hpp (deleted) * JobMarket/src/JobMarket/ExitflagContainer.hpp (deleted) * JobMarket/src/JobMarket/FragmentQueue.cpp (deleted) * JobMarket/src/JobMarket/FragmentQueue.hpp (deleted) * JobMarket/src/JobMarket/FragmentScheduler.cpp (deleted) * JobMarket/src/JobMarket/FragmentScheduler.hpp (deleted) * JobMarket/src/JobMarket/GlobalJobId.cpp (deleted) * JobMarket/src/JobMarket/GlobalJobId.hpp (deleted) * JobMarket/src/JobMarket/JobId.cpp (deleted) * JobMarket/src/JobMarket/JobId.hpp (deleted) * JobMarket/src/JobMarket/Jobs/FragmentJob.cpp (deleted) * JobMarket/src/JobMarket/Jobs/FragmentJob.hpp (deleted) * JobMarket/src/JobMarket/Jobs/SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Jobs/SystemCommandJob.hpp (deleted) * JobMarket/src/JobMarket/Listener.cpp (deleted) * JobMarket/src/JobMarket/Listener.hpp (deleted) * JobMarket/src/JobMarket/Makefile.am (deleted) * JobMarket/src/JobMarket/Operations/AsyncOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/AsyncOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/CheckResultsOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/CheckResultsOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/GetNextJobIdOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/GetNextJobIdOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ReceiveResultsOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ReceiveResultsOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/SendJobsOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/SendJobsOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ShutdownOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ShutdownOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Operation.hpp (deleted) * JobMarket/src/JobMarket/Operations/OperationQueue.cpp (deleted) * JobMarket/src/JobMarket/Operations/OperationQueue.hpp (deleted) * JobMarket/src/JobMarket/Operations/OperationRegistry.cpp (deleted) * JobMarket/src/JobMarket/Operations/OperationRegistry.hpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/SendJobToWorkerOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/SendJobToWorkerOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/SyncOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/SyncOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/ObtainJobOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/ObtainJobOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/SubmitResultOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/SubmitResultOperation.hpp (deleted) * JobMarket/src/JobMarket/Pool/PoolWorker.cpp (deleted) * JobMarket/src/JobMarket/Pool/PoolWorker.hpp (deleted) * JobMarket/src/JobMarket/Pool/WorkerPool.cpp (deleted) * JobMarket/src/JobMarket/Pool/WorkerPool.hpp (deleted) * JobMarket/src/JobMarket/Results/FragmentResult.cpp (deleted) * JobMarket/src/JobMarket/Results/FragmentResult.hpp (deleted) * JobMarket/src/JobMarket/ServerOptions.cpp (deleted) * JobMarket/src/JobMarket/ServerOptions.hpp (deleted) * JobMarket/src/JobMarket/SignalHandler.cpp (deleted) * JobMarket/src/JobMarket/SignalHandler.hpp (deleted) * JobMarket/src/JobMarket/SignalOptions.cpp (deleted) * JobMarket/src/JobMarket/SignalOptions.hpp (deleted) * JobMarket/src/JobMarket/WorkerAddress.cpp (deleted) * JobMarket/src/JobMarket/WorkerAddress.hpp (deleted) * JobMarket/src/JobMarket/WorkerChoices.hpp (deleted) * JobMarket/src/JobMarket/WorkerOptions.cpp (deleted) * JobMarket/src/JobMarket/WorkerOptions.hpp (deleted) * JobMarket/src/JobMarket/atexit.cpp (deleted) * JobMarket/src/JobMarket/atexit.hpp (deleted) * JobMarket/src/JobMarket/poolworker.cpp (deleted) * JobMarket/src/JobMarket/poolworker_main.cpp (deleted) * JobMarket/src/JobMarket/poolworker_main.hpp (deleted) * JobMarket/src/JobMarket/server.cpp (deleted) * JobMarket/src/JobMarket/server_main.cpp (deleted) * JobMarket/src/JobMarket/server_main.hpp (deleted) * JobMarket/src/JobMarket/types.hpp (deleted) * JobMarket/src/documentation/Makefile.am (deleted) * JobMarket/src/documentation/jobmarket.dox (deleted) * JobMarket/src/documentation/mainpage.dox (deleted) * JobMarket/src/unittests/FragmentJobUnitTest.cpp (deleted) * JobMarket/src/unittests/FragmentJobUnitTest.hpp (deleted) * JobMarket/src/unittests/FragmentQueueUnitTest.cpp (deleted) * JobMarket/src/unittests/FragmentQueueUnitTest.hpp (deleted) * JobMarket/src/unittests/FragmentResultUnitTest.cpp (deleted) * JobMarket/src/unittests/FragmentResultUnitTest.hpp (deleted) * JobMarket/src/unittests/Makefile.am (deleted) * JobMarket/src/unittests/OperationQueueUnitTest.cpp (deleted) * JobMarket/src/unittests/OperationQueueUnitTest.hpp (deleted) * JobMarket/src/unittests/SystemCommandJobUnitTest.cpp (deleted) * JobMarket/src/unittests/SystemCommandJobUnitTest.hpp (deleted) * JobMarket/src/unittests/UnitTestMain.cpp (deleted) * JobMarket/src/unittests/WorkerAddressUnitTest.cpp (deleted) * JobMarket/src/unittests/WorkerAddressUnitTest.hpp (deleted) * JobMarket/src/unittests/WorkerPoolUnitTest.cpp (deleted) * JobMarket/src/unittests/WorkerPoolUnitTest.hpp (deleted) * JobMarket/src/unittests/stubs/AsyncOperationStub.hpp (deleted) * JobMarket/src/unittests/stubs/FragmentJobStub.cpp (deleted) * JobMarket/src/unittests/stubs/FragmentJobStub.hpp (deleted) * JobMarket/src/unittests/stubs/FragmentResultStub.cpp (deleted) * JobMarket/src/unittests/stubs/ObserverStub.cpp (deleted) * JobMarket/src/unittests/stubs/ObserverStub.hpp (deleted) * JobMarket/tests/CodeChecks/Makefile.am (deleted) * JobMarket/tests/CodeChecks/atlocal.in (deleted) * JobMarket/tests/CodeChecks/testsuite-config_h.at (deleted) * JobMarket/tests/CodeChecks/testsuite-date_in_dox.at (deleted) * JobMarket/tests/CodeChecks/testsuite-header-dist.at (deleted) * JobMarket/tests/CodeChecks/testsuite-memdebug.at (deleted) * JobMarket/tests/CodeChecks/testsuite-project-disclaimer.at (deleted) * JobMarket/tests/Makefile.am (deleted) * JobMarket/tests/regression/atlocal.in (deleted) * JobMarket/tests/regression/testsuite-addingjobs.at (deleted) * JobMarket/tests/regression/testsuite-checkstate.at (deleted) * JobMarket/tests/regression/testsuite-completerun.at (deleted) * JobMarket/tests/regression/testsuite-enrollinpool.at (deleted) * JobMarket/tests/regression/testsuite-getresults.at (deleted) * JobMarket/tests/regression/testsuite-resubmitjobs.at (deleted) * JobMarket/tests/regression/testsuite-server-shutdown.at (deleted) * JobMarket/tests/regression/testsuite-server-worker.at (deleted) * JobMarket/tests/regression/testsuite.at (deleted) * Makefile.am (modified) * configure.ac (modified) * m4/ax_jobmarket.m4 (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Jobs/MPQCCommandJob.cpp (modified) * src/Jobs/MPQCCommandJob_MPQCData.cpp (modified) * src/Jobs/MPQCCommandJob_MPQCData.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Server.cpp (modified) * src/UIElements/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/poolworker.cpp (modified) * src/unittests/Makefile.am (modified) * tests/CodeChecks/testsuite-globallistofactions_hpp.at (modified) * tests/JobMarket/Makefile.am (moved) * tests/JobMarket/atlocal.in (added) * tests/JobMarket/molecuilder.in (added) * tests/JobMarket/mpqc.cpp (moved) * tests/JobMarket/pre/BondFragment00.in (moved) * tests/JobMarket/pre/BondFragment00.out (moved) * tests/JobMarket/pre/BondFragment01.out (moved) * tests/JobMarket/pre/BondFragment02.out (moved) * tests/JobMarket/pre/BondFragment03.out (moved) * tests/JobMarket/pre/BondFragment04.out (moved) * tests/JobMarket/pre/BondFragment05.out (moved) * tests/JobMarket/pre/BondFragment06.out (moved) * tests/JobMarket/pre/BondFragmentAdjacency.dat (moved) * tests/JobMarket/pre/BondFragmentForces-Factors.dat (moved) * tests/JobMarket/pre/BondFragmentKeySets.dat (moved) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (moved) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (moved) * tests/JobMarket/testsuite-jobmarket-stand-in-mpqc.at (moved) * tests/JobMarket/testsuite-jobmarket.at (added) * tests/JobMarket/testsuite.at (moved) * tests/Makefile.am (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Removed JobMarket as it is now in its own repository. - added ... Fri, 06 Jul 2012 10:18:48 GMT Frederik Heber [edecba] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-molecuilderrun.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Added Action to use the JobMarket for FragmentationAutomation. - ... Fri, 06 Jul 2012 10:18:42 GMT Frederik Heber [2c5765] * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/CommandLineUI/Query/FilesCommandLineQuery.cpp (added) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.cpp (added) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Query/FilesQuery.cpp (added) * src/UIElements/TextUI/Query/FilesTextQuery.cpp (added) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) Added Query for File_s_, i.e. vector of boost::filesystem::path. Mon, 18 Jun 2012 10:53:30 GMT Frederik Heber [ca331c] * src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.def (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/output.data (added) * tests/regression/Parser/Tremolo-SetAtomdata/post/undo.data (added) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (added) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) * tests/regression/Parser/Tremolo/post/water-neighbors.data (added) * tests/regression/Parser/testsuite-parser.at (modified) Added Undo/Redo capability to SetTremoloAtomdataAction. - ... Wed, 13 Jun 2012 17:39:28 GMT Frederik Heber [770ec6] * src/Actions/ParserAction/SetParserParametersAction.cpp (modified) * src/Actions/ParserAction/SetParserParametersAction.def (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/KeyValueValidator.cpp (added) * src/Parameters/Validators/Specific/KeyValueValidator.hpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at (added) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) KeyValueValidator implemented. - SetParserParameters now receives ... Wed, 13 Jun 2012 17:39:25 GMT Frederik Heber [2aad5a] * src/Actions/ActionRegistry.cpp (modified) * src/Actions/ActionRegistry.hpp (modified) * src/Parameters/Validators/Specific/ActionNameValidator.cpp (modified) FIX: ActionRegistry now sets flag completely_instantiated when after ... Wed, 13 Jun 2012 17:39:24 GMT Frederik Heber [6ba9ba] * src/Actions/Action.hpp (modified) * src/Actions/Action_impl_header.hpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/Action_impl_python.hpp (modified) * src/Actions/AnalysisAction/CalculateBoundingBoxAction.def (modified) * src/Actions/AnalysisAction/CalculateCellVolumeAction.def (modified) * src/Actions/AnalysisAction/CalculateMolarMassAction.def (modified) * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.def (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.def (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.def (modified) * src/Actions/AnalysisAction/PairCorrelationAction.def (modified) * src/Actions/AnalysisAction/PointCorrelationAction.def (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.def (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.def (modified) * src/Actions/AtomAction/AddAction.def (modified) * src/Actions/AtomAction/ChangeElementAction.def (modified) * src/Actions/AtomAction/RemoveAction.def (modified) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.def (modified) * src/Actions/AtomAction/SaveSelectedAtomsAction.def (modified) * src/Actions/AtomAction/TranslateAction.def (modified) * src/Actions/CommandAction/BondLengthTableAction.def (modified) * src/Actions/CommandAction/ElementDbAction.def (modified) * src/Actions/CommandAction/FastParsingAction.def (modified) * src/Actions/CommandAction/HelpAction.def (modified) * src/Actions/CommandAction/VerboseAction.def (modified) * src/Actions/CommandAction/VersionAction.def (modified) * src/Actions/CommandAction/WarrantyAction.def (modified) * src/Actions/FillAction/FillRegularGridAction.def (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.def (modified) * src/Actions/FragmentationAction/FragmentationAction.def (modified) * src/Actions/GraphAction/CreateAdjacencyAction.def (modified) * src/Actions/GraphAction/DepthFirstSearchAction.def (modified) * src/Actions/GraphAction/SubgraphDissectionAction.def (modified) * src/Actions/MoleculeAction/BondFileAction.def (modified) * src/Actions/MoleculeAction/ChangeNameAction.def (modified) * src/Actions/MoleculeAction/CopyAction.def (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.def (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def (modified) * src/Actions/MoleculeAction/LoadAction.def (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.def (modified) * src/Actions/MoleculeAction/SaveBondsAction.def (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.def (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.def (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.def (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (modified) * src/Actions/ParserAction/ParseTremoloPotentialsAction.def (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.def (modified) * src/Actions/ParserAction/SetOutputFormatsAction.def (modified) * src/Actions/ParserAction/SetParserParametersAction.def (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.def (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.def (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.def (modified) * src/Actions/RedoAction.def (modified) * src/Actions/SelectionAction/Atoms/AllAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.def (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.def (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.def (modified) * src/Actions/SelectionAction/Atoms/AtomByIdAction.def (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.def (modified) * src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/InvertAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.def (modified) * src/Actions/SelectionAction/Molecules/AllMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/InvertMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.def (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.def (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.def (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.def (modified) * src/Actions/UndoAction.def (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.def (modified) * src/Actions/WorldAction/BoundInBoxAction.def (modified) * src/Actions/WorldAction/CenterInBoxAction.def (modified) * src/Actions/WorldAction/CenterOnEdgeAction.def (modified) * src/Actions/WorldAction/ChangeBoxAction.def (modified) * src/Actions/WorldAction/InputAction.def (modified) * src/Actions/WorldAction/OutputAction.def (modified) * src/Actions/WorldAction/RepeatBoxAction.def (modified) * src/Actions/WorldAction/ScaleBoxAction.def (modified) * src/Actions/WorldAction/SetBoundaryConditionsAction.def (modified) * src/Actions/WorldAction/SetDefaultNameAction.def (modified) * src/Actions/WorldAction/SetWorldTimeAction.def (modified) * src/Parameters/Validators/Specific/TimeStepPresentValidator.cpp (modified) Default values are properly set by the Action into their ... Wed, 13 Jun 2012 17:39:18 GMT Frederik Heber [ab2ebe] * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/CommandAction/HelpAction.def (modified) * src/Actions/unittests/Makefile.am (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/ActionNameValidator.cpp (added) * src/Parameters/Validators/Specific/ActionNameValidator.hpp (modified) * src/Parameters/unittests/stubs/ActionNameValidatorStub.cpp (added) * src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.cpp (modified) * src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.cpp (modified) ActionNameValidator implemented - FIX: HelpAction's ... Wed, 13 Jun 2012 17:39:17 GMT Frederik Heber [4d4777] * src/Actions/unittests/Makefile.am (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/TimeStepPresentValidator.cpp (added) * src/Parameters/Validators/Specific/TimeStepPresentValidator.hpp (modified) * src/Parameters/unittests/stubs/TimeStepPresentValidatorStub.cpp (added) TimeStepPresentValidator implemented (using trajectories) - ... Wed, 13 Jun 2012 17:39:16 GMT Frederik Heber [de2031] * src/Actions/WorldAction/SetBoundaryConditionsAction.def (modified) * src/Box_BoundaryConditions.hpp (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/BoundaryConditionValidator.cpp (added) * src/Parameters/Validators/Specific/BoundaryConditionValidator.hpp (added) * src/Parameters/Validators/Specific/BoxConditionValidator.hpp (deleted) BoundaryConditionValidator implemented Wed, 13 Jun 2012 17:39:14 GMT Frederik Heber [361805] * src/Actions/unittests/Makefile.am (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/BoxVectorValidator.cpp (added) * src/Parameters/Validators/Specific/BoxVectorValidator.hpp (modified) * src/Parameters/unittests/stubs/BoxVectorValidatorStub.cpp (added) BoxVectorValidator implemented - TESTFIX: Created ...