# # ChangeLog for src # # Generated by Trac 1.6 # May 24, 2025, 10:40:57 AM 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 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 Wed, 14 Nov 2012 15:15:03 GMT Michael Ankele [bebafd] * src/Shapes/Makefile.am (modified) * src/Shapes/ShapeFactory.cpp (added) * src/Shapes/ShapeFactory.hpp (added) (empty) ShapeFactory added 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 [7d92f1] * src/Fragmentation/SetValues/IndexedVectors.cpp (added) * src/Fragmentation/SetValues/IndexedVectors.hpp (added) * src/Fragmentation/SetValues/Makefile.am (modified) * src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.cpp (added) * src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.hpp (added) * src/Fragmentation/SetValues/unittests/Makefile.am (modified) Added another SetValues named IndexedVectors for a bunch of (force) ... 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 ... Fri, 09 Nov 2012 15:25:46 GMT Michael Ankele [054025] * src/UIElements/Qt4/Query/UnsignedIntQtQuery.cpp (modified) Fix: (UnsignedIntQtQuery) overwrite QSpinBox default maximum of 99 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 13:13:53 GMT Frederik Heber [e561ff] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) Added assignment operator to Histogram class. - TODO: We need a ... Thu, 08 Nov 2012 13:13:53 GMT Frederik Heber [9fd889] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) Added Histogram::addSamples() to add samples lateron. - TODO: We ... Thu, 08 Nov 2012 13:13:53 GMT Frederik Heber [6bed1f] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp (modified) Changed Histogram's cstor to take offset and binwidth instead of ... Thu, 08 Nov 2012 13:13:53 GMT Frederik Heber [cf18c5] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) Added output operator<<() for Histogram. Thu, 08 Nov 2012 13:13:53 GMT Frederik Heber [e11e23] * src/Fragmentation/Histogram/Histogram.cpp (modified) Commented-out most of the debug messages in Histogram functions. Thu, 08 Nov 2012 13:13:52 GMT Frederik Heber [e4048f] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp (modified) Added Histogram::extendMissingBins() to generalize superpositions. ... Thu, 08 Nov 2012 13:13:52 GMT Frederik Heber [1dd419] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp (modified) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.hpp (modified) Added Histogram::getLowerEnd(). - this function helps where to add ... Thu, 08 Nov 2012 13:13:52 GMT Frederik Heber [22c4f57] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp (modified) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.hpp (modified) Added superposeOtherHistogram and implemented thereby operator+=() ... Thu, 08 Nov 2012 13:13:52 GMT Frederik Heber [45f4f96] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp (modified) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.hpp (modified) FIX: Bins are initialized as normalized from samples. - Bins are ... Thu, 08 Nov 2012 13:13:52 GMT Frederik Heber [bb68c0] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) FIX: Histogram::binwidth is now const member variable. - this is ... Thu, 08 Nov 2012 13:13:52 GMT Frederik Heber [e5dbd5] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) Add printBin() function to Histogram. Thu, 08 Nov 2012 13:13:52 GMT Frederik Heber [3f6bbb] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) Added operator<<() to for single bin of type Histogram::Bin_t. Thu, 08 Nov 2012 13:13:52 GMT Frederik Heber [1c365e] * src/Fragmentation/Histogram/Histogram.cpp (modified) * src/Fragmentation/Histogram/Histogram.hpp (modified) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp (modified) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.hpp (modified) Split getBin into getLowerEndBin() and getHigherEndBin(). - this ... Thu, 08 Nov 2012 13:13:51 GMT Frederik Heber [c4fd03] * src/Fragmentation/Histogram/Histogram.cpp (added) * src/Fragmentation/Histogram/Histogram.hpp (added) * src/Fragmentation/Histogram/Makefile.am (added) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp (added) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.hpp (added) * src/Fragmentation/Histogram/unittests/Makefile.am (added) * src/Makefile.am (modified) * src/unittests/Makefile.am (modified) Added rudimentary Histogram class. - we still lack operator+=() and ... 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 13:13:50 GMT Frederik Heber [e920061] * Makefile.am (modified) * configure.ac (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/unittests/Makefile.am (modified) libMolecuilderFagmentationSummation is now just a normal convenience ... Thu, 08 Nov 2012 13:13:19 GMT Frederik Heber [40698b] * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified) FIX: Include paths for unit tests lacked ... 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 [188639] * src/Jobs/MPQCData.hpp (modified) Added vector of eigenvalues to MPQCData. Thu, 08 Nov 2012 13:13:19 GMT Frederik Heber [c5324f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) Refactored FragmentationAutomationAction, pulling out bracketed ... Thu, 08 Nov 2012 13:13:19 GMT Frederik Heber [1e7dd4] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (added) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (added) * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.hpp (added) Added OrthogonalSummation and unit test. Thu, 08 Nov 2012 13:13:18 GMT Frederik Heber [0a387e] * src/Fragmentation/Summation/SetValueMap.hpp (modified) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.hpp (modified) SetValueMap's internal Lookup now is const iterable. - added unit ... Thu, 08 Nov 2012 13:13:18 GMT Frederik Heber [c508fea] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValueMap.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.hpp (added) Added SetValueMap that contains association from IndexSet to SetValue. Thu, 08 Nov 2012 13:13:13 GMT Frederik Heber [30abdc] * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SetValueUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SetValueUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/stubs/SetValueMap_Mock.hpp (added) * src/Fragmentation/Summation/unittests/stubs/SubsetMap_Mock.hpp (added) SetValue now has a contribution along with its value. - ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber [7bed4e] * src/Fragmentation/Summation/SetValue.hpp (modified) SetValue is now an Observable. Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber [d699de] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValue.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SetValueUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SetValueUnitTest.hpp (added) Added templated SetValue with unit test. - set containment is ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber [2df580] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SubsetMap.cpp (added) * src/Fragmentation/Summation/SubsetMap.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (added) Added SubsetMap which is a container to a lookup map from IndexSet to ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber [063fab] * src/Fragmentation/Summation/IndexSetContainer.hpp (added) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SortedVector.hpp (added) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) Added SortedVector and use in IndexSetContainer. - the SortedVector ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber [146c26d] * Makefile.am (modified) * configure.ac (modified) * src/Fragmentation/Summation/IndexSet.cpp (added) * src/Fragmentation/Summation/IndexSet.hpp (added) * src/Fragmentation/Summation/Makefile.am (added) * src/Fragmentation/Summation/unittests/IndexSetUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/IndexSetUnitTest.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (added) Added class IndexSet and unit test. - IndexSet contains the set of ... 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 [7edb2c] * src/RandomNumbers/Makefile.am (modified) * src/Shapes/Makefile.am (modified) RandomNumbers and Shapes are now (installed) shared not convenience ...