# # ChangeLog for src # # Generated by Trac 1.6 # May 24, 2025, 8:10:07 AM 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 [f3bc5f] * src/Fragmentation/SetValues/Fragment.cpp (modified) * src/Fragmentation/SetValues/Fragment.hpp (modified) * src/Fragmentation/SetValues/unittests/FragmentUnitTest.cpp (added) * src/Fragmentation/SetValues/unittests/FragmentUnitTest.hpp (added) * src/Fragmentation/SetValues/unittests/Makefile.am (modified) Added extensive unit tests and some more functions to Fragment. 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 10:03:24 GMT Frederik Heber [c74fdb] * src/Fragmentation/SetValues/Fragment.cpp (added) * src/Fragmentation/SetValues/Fragment.hpp (added) * src/Fragmentation/SetValues/Makefile.am (modified) Added new SetValue Fragment for summing up nuclei positions and ... 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 Tue, 20 Nov 2012 08:34:10 GMT Frederik Heber [d5307b] * Makefile.am (modified) * configure.ac (modified) * data/Makefile.am (deleted) * data/icons/Makefile.am (modified) * data/icons/icons.qrc (moved) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) DISTFIX: new logo files were not in EXTRA_DIST. - renamed logos.qrc ... 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 Mon, 19 Nov 2012 10:25:44 GMT Frederik Heber [315351] * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) Refactoring: nicer map construction for shape names Mon, 19 Nov 2012 10:25:35 GMT Frederik Heber [30421d] * src/Shapes/ShapeFactory.cpp (modified) Refactoring: replace if/else with switch Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [a1436b] * src/Jobs/InterfaceVMGJob.cpp (modified) Printing now four grids for debugging in InterfaceVMG. - also ... Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [17fcbe7] * src/Jobs/InterfaceVMGJob.cpp (modified) FIX: Correcting normalization in InterfaceVMGJob among others. - ... Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [08cc62] * src/Jobs/InterfaceVMGJob.cpp (modified) DEBUG: Modified printing of summed grid charge and grid potential. ... Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [16b4fe] * src/Jobs/InterfaceVMGJob.cpp (modified) DEBUG: Added writing grids as VTK files to InterfaceVMGJob. - ... Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [03d422a] * src/Jobs/InterfaceVMGJob.cpp (modified) Added a normalization to interpolation of charges onto particle_grid ... 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 14:13:47 GMT Frederik Heber [2bc560] * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGData.cpp (added) * src/Jobs/VMGData.hpp (added) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) Added VMGData as container for data returned from VMGJob::Work(). 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 [beb16e] * 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/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/ZeroInstance.hpp (added) * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) Added template function ZeroInstance to have zero value in ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber [3102010] * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (modified) Getter (Orthogonal)Summation::getSetVales() added. - this is ... 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 14:13:45 GMT Frederik Heber [8a0e78] * src/Fragmentation/Summation/IndexSetContainer.cpp (modified) * src/Fragmentation/Summation/IndexSetContainer.hpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) Added IndexSetContainer::countSetsTillLevel() to count sets up to ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber [a96b02] * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) (Orthogonal)Summator now have internal instance Summation. - added ... Fri, 16 Nov 2012 14:13:44 GMT Frederik Heber [d199cc] * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/SubsetMap.hpp (modified) Added new function SubsetMap::getMaximumSetLevel(). - just gives ... Fri, 16 Nov 2012 14:13:44 GMT Frederik Heber [db11d4] * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/SubsetMap.hpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified) Added SubsetMap::getMaximumSubsetLevel() to know up to which level to ... 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 11:10:57 GMT Frederik Heber [5b991a] * Makefile.am (modified) * configure.ac (modified) * data/Makefile.am (added) * data/icons/Makefile.am (added) * data/icons/logos.qrc (added) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) compile icons into the executable Fri, 16 Nov 2012 11:10:57 GMT Frederik Heber [e59e8e] * src/Parameters/Validators/Ops_Validator_impl.hpp (modified) * src/Parameters/Validators/Specific/ParserTypeValidator.cpp (modified) * src/Parameters/Validators/Specific/ParserTypeValidator.hpp (modified) * src/UIElements/Qt4/Query/QtQueryList.hpp (modified) ParserTypeValidator + And_Validator: values readable by QtQueryList Fri, 16 Nov 2012 11:10:57 GMT Frederik Heber [713a43] * src/Parameters/Validators/STLVectorValidator.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/QtQueryList.hpp (modified) * src/UIElements/Qt4/Query/StringsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorsQtQuery.cpp (modified) QtQueryList can use STLVectorValidator's ElementwiseValidator Fri, 16 Nov 2012 11:10:57 GMT Frederik Heber [66f712] * src/Shapes/BaseShapes.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (modified) FIX: Cylinder_impl::getNormal()/isOnSurface() now respect points on ... Fri, 16 Nov 2012 11:10:57 GMT Frederik Heber [b3b228] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (modified) GLMoleculeObject_shape: dirty transparency effect Fri, 16 Nov 2012 11:10:57 GMT Frederik Heber [85c36d] * src/Shapes/ShapeRegistry.cpp (modified) * src/Shapes/ShapeRegistry.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) * src/UIElements/Views/Qt4/QtShapeList.cpp (modified) * src/UIElements/Views/Qt4/QtShapeList.hpp (modified) cached shapes in GLWorldScene + cleaner ShapeRegistry notifications Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [7de208] * src/Shapes/BaseShapes.cpp (modified) FIX: Cuboid_impl::getNormal used wrong coordinates Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [bf8318] * src/Shapes/BaseShapes.cpp (modified) Cuboid_impl::getHomogeneousPointsOnSurface (cruedly) implemented Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [70e9eb] * src/Shapes/ShapeRegistry.cpp (modified) * src/UIElements/Views/Qt4/QtShapeController.cpp (modified) FIX: segfault when removing shapes * "delete" button called wrong ... Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [ec53b5] * src/UIElements/Views/Qt4/QtShapeController.cpp (modified) * src/UIElements/Views/Qt4/QtShapeController.hpp (modified) QtShapeController: label + button icons + plumbing clean up Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [301bc2] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/QtShapeController.cpp (added) * src/UIElements/Views/Qt4/QtShapeController.hpp (added) QtShapeController added (buttons for shapeList) Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [9765fd] * data/icons/icon_view_stereo.png (added) * data/icons/icon_view_stereo.svg (added) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) icon for stereo view added Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [25e08a] * 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) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) new icons for atom/molecule selection Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [e8c542] * src/Parameters/Validators/Specific/RandomNumberValidators.cpp (modified) * src/Parameters/Validators/Specific/RandomNumberValidators.hpp (modified) Refactoring: RandomNumberValidators as DiscreteValidator Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [751d6b7] * src/Parameters/Validators/Specific/BoundaryConditionValidator.cpp (modified) * src/Parameters/Validators/Specific/BoundaryConditionValidator.hpp (modified) Refactoring: BoundaryConditionValidator as DiscreteValidator Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [dbf6c7] * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/StringQtQuery.cpp (modified) StringQtQuery: ComboBox for discrete values Fri, 16 Nov 2012 11:10:56 GMT Frederik Heber [dc438c] * src/Parameters/Validators/DiscreteValidator.hpp (modified) * src/Parameters/Validators/Specific/ShapeTypeValidator.cpp (modified) * src/Parameters/Validators/Specific/ShapeTypeValidator.hpp (modified) * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) Refactoring: ShapeTypeValidator as DiscreteValidator. - added ... Fri, 16 Nov 2012 11:10:53 GMT Frederik Heber [284551] * 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) GLWorldView shows the selected shapes from ShapeRegistry Fri, 16 Nov 2012 11:10:27 GMT Frederik Heber [f75491] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) GLWorldScene: addShape() added Fri, 16 Nov 2012 11:10:27 GMT Frederik Heber [afd3d2] * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (added) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.hpp (added) GLMoleculeObject_shape added Fri, 16 Nov 2012 11:10:27 GMT Frederik Heber [615eee] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) GLMoleculeObject: prepare for deriving shape class 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 17:31:11 GMT Frederik Heber [25f8f7] * src/Parameters/Validators/Specific/ShapeOpValidator.hpp (modified) Fix: ShapeOpValidator forgot public Thu, 15 Nov 2012 17:31:10 GMT Frederik Heber [cf373b] * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/ShapeOpValidator.cpp (added) * src/Parameters/Validators/Specific/ShapeOpValidator.hpp (added) ShapeOpValidator added Thu, 15 Nov 2012 17:31:10 GMT Frederik Heber [a0d5ef] * src/UIElements/Views/Qt4/QtShapeList.cpp (modified) * src/UIElements/Views/Qt4/QtShapeList.hpp (modified) QtShapeList: selection in GUI calls selection actions 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 17:31:09 GMT Frederik Heber [43c79a] * src/UIElements/Views/Qt4/QtShapeList.cpp (modified) QtShapeList can now show which shapes are selected (not interactive yet!) Thu, 15 Nov 2012 17:31:09 GMT Frederik Heber [8f12de] * src/Shapes/ShapeRegistry.cpp (modified) * src/Shapes/ShapeRegistry.hpp (modified) Shapes now selectable in ShapeRegistry Thu, 15 Nov 2012 17:31:08 GMT Frederik Heber [4458b0] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) * src/UIElements/Views/Qt4/QtShapeList.cpp (added) * src/UIElements/Views/Qt4/QtShapeList.hpp (added) QtShapeList 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 17:31:08 GMT Frederik Heber [1c9588] * src/Shapes/Shape.hpp (modified) * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) * src/Shapes/ShapeRegistry.cpp (modified) * src/Shapes/ShapeRegistry.hpp (modified) * src/Shapes/ShapeType.hpp (modified) * src/Shapes/unittests/ShapeFactoryUnitTest.cpp (modified) Refactoring: ShapeFactory now uses global ShapeType Thu, 15 Nov 2012 17:31:08 GMT Frederik Heber [8f6a27] * src/Shapes/ShapeRegistry.cpp (modified) * src/Shapes/ShapeRegistry.hpp (modified) made ShapeRegistry an Observable Thu, 15 Nov 2012 17:31:08 GMT Frederik Heber [d8421f] * src/Shapes/unittests/Makefile.am (modified) * src/Shapes/unittests/ShapeRegistryUnitTest.cpp (added) * src/Shapes/unittests/ShapeRegistryUnitTest.hpp (added) ShapeRegistryUnitTest added Thu, 15 Nov 2012 17:31:07 GMT Frederik Heber [145498] * src/Shapes/Makefile.am (modified) * src/Shapes/ShapeRegistry.cpp (added) * src/Shapes/ShapeRegistry.hpp (added) ShapeRegistry added Thu, 15 Nov 2012 17:31:07 GMT Frederik Heber [d0cd6d] * src/Shapes/Shape.cpp (modified) * src/Shapes/Shape.hpp (modified) Shape: added name property for use in ShapeRegistry 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 17:31:06 GMT Frederik Heber [a367b8] * src/Shapes/Shape.hpp (modified) * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Shapes/unittests/ShapeFactoryUnitTest.cpp (added) * src/Shapes/unittests/ShapeFactoryUnitTest.hpp (added) ShapeFactoryUnitTest added Thu, 15 Nov 2012 17:31:04 GMT Frederik Heber [4477b7] * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) ShapeFactory: produce() implemented Thu, 15 Nov 2012 17:29:43 GMT Frederik Heber [4f041a4] * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) ShapeFactory: factory state Thu, 15 Nov 2012 17:29:30 GMT Frederik Heber [6e5d35] * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) ShapeFactory: name/type maps 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 15:03:31 GMT Frederik Heber [c40e15d] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (added) * src/Fragmentation/Summation/Summation_impl.hpp (added) * src/Fragmentation/Summation/Summator.hpp (added) * src/Fragmentation/Summation/printSum.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SummationUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SummationUnitTest.hpp (added) Added Summation, Summator, and printSum for non-orthogonal Summation. ... 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 14:54:40 GMT Frederik Heber [e72c61] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) Added Sampling::integral(SamplingGrid&) that allows for a (charge) ... Thu, 15 Nov 2012 14:52:23 GMT Frederik Heber [a1fcc6] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) Added SamplingGrid::operator*=() for multiplying potential with ... 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 15:41:03 GMT Frederik Heber [80959a1] * src/Jobs/Grid/SamplingGrid.cpp (modified) operator<<(SamplingGrid&) now gives info on size and level.