# # ChangeLog for / # # Generated by Trac 1.6 # May 25, 2025, 11:17:50 PM Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [28864c] * src/UIElements/CommandLineUI/CommandLineUIFactory.cpp (modified) * src/UIElements/Qt4/QtUIFactory.cpp (modified) * src/UIElements/TextUI/TextUIFactory.cpp (modified) * src/UIElements/UIFactory.cpp (modified) * src/UIElements/UIFactory.hpp (modified) * src/builder_init.cpp (modified) UIs are now initialized before any action takes place. - ... Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [d619338] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) Removed lots of code in GLWorldScene that now resides in ... Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [8d3ee6] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp (modified) FIX: GLMoleculeObject_molecule was not informed of atom index change. Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [084304] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) FIX: QtElementList does not have a changed() signal. Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [e7341e] * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.hpp (modified) FIX: QtInfoBox now works mostly on ids. - slots are requested as ... Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [f3b597] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) FIX: GLMoleculeObject_molecule() may overlap with atomInserted() ... Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [fac58f] * src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) * src/Parser/FormatParser.hpp (modified) * src/Parser/FormatParserInterface.hpp (modified) * src/Parser/FormatParserStorage.cpp (modified) * src/Parser/FormatParserStorage.hpp (modified) * src/Parser/FormatParser_common.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PcpParser.hpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/PdbParser.hpp (modified) * src/Parser/Psi3Parser.cpp (modified) * src/Parser/Psi3Parser.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/XmlParser.cpp (modified) * src/Parser/XmlParser.hpp (modified) * src/Parser/XyzParser.cpp (modified) * src/Parser/XyzParser.hpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * src/Parser/unittests/ParserPcpUnitTest.cpp (modified) * src/Parser/unittests/ParserPdbUnitTest.cpp (modified) * src/Parser/unittests/ParserPsi3UnitTest.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * src/Parser/unittests/ParserXmlUnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/moleculelist.cpp (modified) Converted FormatParser::save() to using vector of const atom ptrs. ... Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [99db9b] * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsAction.def (modified) * src/Actions/SelectionAction/Atoms/PopAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/PopAtomsAction.def (modified) * src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/AllMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.def (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.def (modified) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.def (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Analysis/analysis_correlation.hpp (modified) * src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.hpp (modified) * src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Shapes/ShapeFactory.cpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) Replaced all World::getSelected...() to const version where possible. ... Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [a58c16] * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/GraphAction/CorrectBondDegreeAction.cpp (modified) * src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified) * src/Actions/GraphAction/DestroyAdjacencyAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.def (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.def (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.def (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Analysis/analysis_correlation.hpp (modified) * src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * src/Atom/unittests/CopyAtomsInterfaceUnitTest.cpp (modified) * src/Descriptors/AtomNameDescriptor.cpp (added) * src/Descriptors/AtomNameDescriptor.hpp (added) * src/Descriptors/AtomNameDescriptor_impl.hpp (added) * src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) * src/Filling/unittests/ClusterUnitTest.cpp (modified) * src/Filling/unittests/FillerUnitTest.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Graph/DepthFirstSearchAnalysis.cpp (modified) * src/Makefile.am (modified) * src/Parameters/Specifics/Value_atom.cpp (modified) * src/Parameters/Validators/Specific/TimeStepPresentValidator.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/XmlParser.cpp (modified) * src/Parser/XyzParser.cpp (modified) * src/Parser/unittests/ParserPsi3UnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/UIElements/Qt4/Query/AtomQtQuery.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.cpp (modified) Replaced World::getAllAtoms() by const version where possible. Fri, 24 Jul 2015 16:44:34 GMT Frederik Heber [f01769] * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/Actions/FillAction/SuspendInMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/RemoveAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.def (modified) * src/Analysis/analysis_bonds.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Atom/AtomSet.hpp (modified) * src/Atom/atom_bondedparticle.cpp (modified) * src/Atom/atom_bondedparticle.hpp (modified) * src/AtomIdSet.cpp (modified) * src/AtomIdSet.hpp (modified) * src/Bond/BondInfo.cpp (modified) * src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) * src/Filling/unittests/ClusterUnitTest.cpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Graph.cpp (modified) * src/Fragmentation/Homology/HomologyGraph_getFromKeyset.cpp (modified) * src/Graph/AdjacencyList.cpp (modified) * src/Graph/BuildInducedSubgraph.cpp (modified) * src/Graph/BuildInducedSubgraph.hpp (modified) * src/Parameters/Specifics/Value_molecule.cpp (modified) * src/Parameters/StreamOperators.hpp (modified) * src/Parameters/Validators/Specific/AtomIdValidator.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * src/Tesselation/boundary.cpp (modified) * src/UIElements/CommandLineUI/Query/AtomCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/AtomsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/MoleculeCommandLineQuery.cpp (modified) * src/UIElements/Qt4/Query/AtomQtQuery.cpp (modified) * src/UIElements/Qt4/Query/MoleculeQtQuery.cpp (modified) * src/UIElements/TextUI/Query/AtomTextQuery.cpp (modified) * src/UIElements/TextUI/Query/AtomsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/MoleculeTextQuery.cpp (modified) * src/UIElements/TextUI/Query/MoleculesTextQuery.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/QtFragmentList.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_geometry.cpp (modified) * src/moleculelist.cpp (modified) * src/unittests/AtomIdSetUnitTest.cpp (modified) Replaced World::getAtom() wherever possible by const version. - ... Fri, 24 Jul 2015 16:44:34 GMT Frederik Heber [1259df] * src/Actions/FillAction/FillVolumeAction.cpp (modified) * src/Actions/FillAction/SuspendInMoleculeAction.cpp (modified) * src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified) * src/Actions/GraphAction/UpdateMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.def (modified) * src/Actions/WorldAction/BoundInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.def (modified) * src/Descriptors/unittests/MoleculeDescriptorUnitTest.cpp (modified) * src/Parameters/Specifics/Value_molecule.cpp (modified) * src/UIElements/Qt4/Query/MoleculeQtQuery.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) Replaced World::getAllMolecules() wherever possible by const version. Fri, 24 Jul 2015 16:44:34 GMT Frederik Heber [63fb7a] * src/Actions/MoleculeAction/StretchBondAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp (modified) * src/Descriptors/unittests/MoleculeDescriptorUnitTest.cpp (modified) * src/Parameters/StreamOperators.hpp (modified) * src/Parameters/Validators/Specific/MoleculeIdValidator.cpp (modified) * src/UIElements/CommandLineUI/Query/MoleculesCommandLineQuery.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_atomcount.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_formula.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_name.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) Replaced getMolecule() by const access version where possible. - so ... Fri, 24 Jul 2015 16:44:34 GMT Frederik Heber [795c0f] * src/Atom/AtomSet.hpp (modified) * src/Descriptors/AtomDescriptor.cpp (modified) * src/Descriptors/AtomDescriptor.hpp (modified) * src/Descriptors/AtomDescriptor_impl.hpp (modified) * src/Descriptors/AtomIdDescriptor.cpp (modified) * src/Descriptors/AtomIdDescriptor_impl.hpp (modified) * src/Descriptors/AtomOfMoleculeDescriptor.cpp (modified) * src/Descriptors/AtomOfMoleculeDescriptor_impl.hpp (modified) * src/Descriptors/AtomOfMoleculeSelectionDescriptor.cpp (modified) * src/Descriptors/AtomOfMoleculeSelectionDescriptor_impl.hpp (modified) * src/Descriptors/AtomOrderDescriptor.cpp (modified) * src/Descriptors/AtomOrderDescriptor_impl.hpp (modified) * src/Descriptors/AtomSelectionDescriptor.cpp (modified) * src/Descriptors/AtomSelectionDescriptor_impl.hpp (modified) * src/Descriptors/AtomShapeDescriptor.cpp (modified) * src/Descriptors/AtomShapeDescriptor_impl.hpp (modified) * src/Descriptors/AtomTypeDescriptor.cpp (modified) * src/Descriptors/AtomTypeDescriptor_impl.hpp (modified) * src/Descriptors/AtomsWithinDistanceOfDescriptor.cpp (modified) * src/Descriptors/AtomsWithinDistanceOfDescriptor_impl.hpp (modified) * src/Descriptors/DescriptorBase.hpp (modified) * src/Descriptors/DescriptorBase_impl.hpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) World::getAtoms() now has const versions as well. - this in turn ... Fri, 24 Jul 2015 16:44:34 GMT Frederik Heber [97445f] * src/Descriptors/MoleculeDescriptor.cpp (modified) * src/Descriptors/MoleculeDescriptor.hpp (modified) * src/Descriptors/MoleculeDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeFormulaDescriptor.cpp (modified) * src/Descriptors/MoleculeFormulaDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeIdDescriptor.cpp (modified) * src/Descriptors/MoleculeIdDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeNameDescriptor.cpp (modified) * src/Descriptors/MoleculeNameDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp (modified) * src/Descriptors/MoleculeOfAtomSelectionDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeOrderDescriptor.cpp (modified) * src/Descriptors/MoleculeOrderDescriptor_impl.hpp (modified) * src/Descriptors/MoleculePtrDescriptor.cpp (modified) * src/Descriptors/MoleculePtrDescriptor.hpp (modified) * src/Descriptors/MoleculePtrDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeSelectionDescriptor.cpp (modified) * src/Descriptors/MoleculeSelectionDescriptor_impl.hpp (modified) * src/Shapes/unittests/stubs/WorldSelectedMoleculesStub.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.cpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) World::getMolecules..() now has const versions as well. - this ... Fri, 24 Jul 2015 16:44:34 GMT Frederik Heber [270bdf] * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Atom/CopyAtoms/CopyAtoms_withBonds.cpp (modified) * src/Atom/atom.cpp (modified) * src/Atom/atom.hpp (modified) * src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/World.cpp (modified) atom::getMolecule() now returns ptr to const molecule. - changed ... Fri, 24 Jul 2015 16:44:34 GMT Frederik Heber [9b3262b] * src/Atom/atom.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) FIX: molecule's Formula is not changed when atom changes element. Thu, 23 Jul 2015 22:34:39 GMT Frederik Heber [d12d818] * doc/userguide/userguide.xml (modified) DOCU: Corrected userguide. - this still needs some more work, e.g. ... Thu, 23 Jul 2015 22:34:39 GMT Frederik Heber [599b32] * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cube.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cylinder.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-everywhere.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-micelle.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-nowhere.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-sphere.at (modified) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cube.at (modified) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cylinder.at (modified) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-everywhere.at (modified) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-nowhere.at (modified) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-sphere.at (modified) * tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (modified) * tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) * utils/developer/createGuiChecks.sh (modified) FIX: createGuiChecks can handle multi-lines. - also we reduce ... Thu, 23 Jul 2015 14:41:49 GMT Frederik Heber [a4dee7] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) tempcommit: Attempt to replace QtElementList::refill() by faster ... Thu, 23 Jul 2015 14:41:49 GMT Frederik Heber [6b6959] * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) Molecule has new channel FormulaChanged used by specific QtMoleculeItem. Thu, 23 Jul 2015 14:41:35 GMT Frederik Heber [748318] * src/World.cpp (modified) FIX: World does not sign on to molecule changes. Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [6b474e] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) QtElementList now listens to AtomObserver and not MoleculeListClass ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [69b434] * src/UIElements/Qt4/QtUIFactory.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_atomcount.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_formula.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_name.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_occurrence.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_visibility.hpp (modified) QtMoleculeItem now uses moleculeId_t instead molecule*. Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [704d59] * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.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) Changed hoverChanged() from mol* to moleculeId_t. - also changed ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [34641b] * src/World.cpp (modified) FIX: World does not to heed updates from internal MoleculeListClass. ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [eac542] * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) Fixed ObserverLog message in GLWorldView. Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [2520cc] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) FIX: GLWorldScene::changeAtomId() reinserted with oldid instead of ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [ec6abc] * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.cpp (modified) FIX: QtMoleculeListView::moleculeSelected() did not check for ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [466934] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) GLWorldScene::atomInserted() also adds NULL object to ..inSceneMap. Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [ef3013] * 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) GLWorldScene::moleculeInserted() gets moleculeId_t as param. - we ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [c13b91] * src/UIElements/Qt4/QtUIFactory.cpp (modified) * src/builder.cpp (modified) Gui is returning error code of 5 (in test mode) if (last) action ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [068a85] * tests/Python/CommandHelp/testsuite-python-commandhelp.at (modified) FIX: print on CommandHelp("help") not required in python regression ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [7774f7] * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) FIX: parser-parameters in regression tests basis and maxiter ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [23110a] * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) FIX: Regression test set-parameters-mpqc undo compared against wrong ... Wed, 17 Jun 2015 16:56:37 GMT Frederik Heber [2fc697] * configure.ac (modified) Set version to 1.4.11. - MoleCuilder library is now 14:3:1. - ... Wed, 17 Jun 2015 16:56:37 GMT Frederik Heber [d8255b] * src/Actions/ActionQueue.cpp (modified) FIX: ActionQueue would not set LastActionOk to false on general ... Mon, 15 Jun 2015 17:10:35 GMT Frederik Heber [dbfb03] * src/UIElements/Qt4/QtUIFactory.cpp (modified) FIX: QtUIFactory used executePythonScript without HAVE_PYTHON brackets. Fri, 12 Jun 2015 13:27:22 GMT Frederik Heber [3fa16b] * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) * src/UIElements/Views/Qt4/QtStatusBar.cpp (modified) Merge branch 'GUI_niceties' into Candidate_v1.4.11 Thu, 11 Jun 2015 23:21:41 GMT Frederik Heber [08d042] * src/UIElements/Qt4/QtUIFactory.cpp (modified) * src/UIElements/Qt4/QtUIFactory.hpp (modified) Added "--testsingle" switch for line-by-line execution. - ... Thu, 11 Jun 2015 23:21:41 GMT Frederik Heber [37a67f] * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Dialog_impl_pre.hpp (added) * src/UIElements/Dialog_impl_undef.hpp (added) * src/UIElements/GlobalListOfParameterQueries.hpp (added) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) Replaced Query.. class and query..() function declarations in ... Thu, 11 Jun 2015 23:21:41 GMT Frederik Heber [043598] * src/Actions/ParserAction/SetParserParametersAction.cpp (modified) * src/Actions/ParserAction/SetParserParametersAction.def (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.def (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.def (modified) * src/Parameters/Validators/Specific/KeyValueValidator.cpp (modified) * src/Parameters/Validators/Specific/KeyValueValidator.hpp (modified) Replaced all std::string by ParameterPair where used as ("key = ... Thu, 11 Jun 2015 23:21:41 GMT Frederik Heber [33e801] * src/Actions/Values.cpp (modified) * src/Actions/Values.hpp (modified) * src/Actions/toCLIString.cpp (modified) * src/Actions/toCLIString.hpp (modified) * src/Actions/toPythonString.cpp (modified) * src/Actions/toPythonString.hpp (modified) * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Specifics/KeyValuePair.hpp (added) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser_validate.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser_validate.hpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/CommandLineUI/Query/KeyValuePairCommandLineQuery.cpp (added) * src/UIElements/CommandLineUI/Query/KeyValuePairsCommandLineQuery.cpp (added) * src/UIElements/CommandLineUI/TypeEnumContainer.cpp (modified) * src/UIElements/CommandLineUI/TypeEnumContainer.hpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/Query/KeyValuePairQtQuery.cpp (added) * src/UIElements/Qt4/Query/KeyValuePairsQtQuery.cpp (added) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/QtQueryList.hpp (modified) * src/UIElements/TextUI/Query/KeyValuePairTextQuery.cpp (added) * src/UIElements/TextUI/Query/KeyValuePairsTextQuery.cpp (added) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) Added ParameterPair (i.e. "key = value;") to allow other string ... Thu, 11 Jun 2015 23:21:41 GMT Frederik Heber [dd6c07] * tests/GuiChecks/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at (added) * tests/GuiChecks/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (added) * tests/GuiChecks/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (added) * tests/GuiChecks/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at (added) * tests/GuiChecks/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (added) * tests/GuiChecks/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (added) * tests/GuiChecks/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (added) * tests/GuiChecks/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (added) * tests/GuiChecks/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (added) * tests/GuiChecks/Analysis/testsuite-analysis.at (added) * tests/GuiChecks/Atoms/Add/testsuite-atoms-add.at (added) * tests/GuiChecks/Atoms/ChangeElement/testsuite-atoms-change-element.at (added) * tests/GuiChecks/Atoms/Mirror/testsuite-atoms-mirror.at (added) * tests/GuiChecks/Atoms/Remove/testsuite-atoms-remove.at (added) * tests/GuiChecks/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (added) * tests/GuiChecks/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (added) * tests/GuiChecks/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (added) * tests/GuiChecks/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (added) * tests/GuiChecks/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (added) * tests/GuiChecks/Atoms/Translation/testsuite-atoms-translation.at (added) * tests/GuiChecks/Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at (added) * tests/GuiChecks/Atoms/testsuite-atoms.at (added) * tests/GuiChecks/Bond/Add/testsuite-bond-add.at (added) * tests/GuiChecks/Bond/Add/testsuite-bond-add_multiple.at (added) * tests/GuiChecks/Bond/Remove/testsuite-bond-remove.at (added) * tests/GuiChecks/Bond/Remove/testsuite-bond-remove_multiple.at (added) * tests/GuiChecks/Bond/testsuite-bond.at (added) * tests/GuiChecks/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (added) * tests/GuiChecks/Domain/BoundInBox/testsuite-domain-bound-in-box.at (added) * tests/GuiChecks/Domain/CenterInBox/testsuite-domain-center-in-box.at (added) * tests/GuiChecks/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (added) * tests/GuiChecks/Domain/ChangeBox/testsuite-domain-change-box.at (added) * tests/GuiChecks/Domain/RepeatBox/testsuite-domain-repeat-box.at (added) * tests/GuiChecks/Domain/ScaleBox/testsuite-domain-scale-box.at (added) * tests/GuiChecks/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at (added) * tests/GuiChecks/Domain/testsuite-domain.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cube.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cylinder.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-everywhere.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-micelle.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-nowhere.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-sphere.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cube.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cylinder.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-everywhere.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-nowhere.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-sphere.at (added) * tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at (added) * tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid.at (added) * tests/GuiChecks/Filling/SuspendInWater/testsuite-suspend-in-water.at (added) * tests/GuiChecks/Filling/testsuite-filling.at (added) * tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (added) * tests/GuiChecks/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (added) * tests/GuiChecks/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (added) * tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (added) * tests/GuiChecks/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at (added) * tests/GuiChecks/Fragmentation/testsuite-fragmentation.at (added) * tests/GuiChecks/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at (added) * tests/GuiChecks/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (added) * tests/GuiChecks/Graph/DestroyAdjacency/testsuite-graph-destroy-adjacency.at (added) * tests/GuiChecks/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at (added) * tests/GuiChecks/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (added) * tests/GuiChecks/Graph/testsuite-graph.at (added) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (added) * tests/GuiChecks/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (added) * tests/GuiChecks/Molecules/ChangeBondAngle/testsuite-molecules-change-bond-angle.at (added) * tests/GuiChecks/Molecules/Copy/testsuite-molecules-copy-molecule.at (added) * tests/GuiChecks/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (added) * tests/GuiChecks/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (added) * tests/GuiChecks/Molecules/Remove/testsuite-molecules-remove.at (added) * tests/GuiChecks/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (added) * tests/GuiChecks/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (added) * tests/GuiChecks/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (added) * tests/GuiChecks/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (added) * tests/GuiChecks/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (added) * tests/GuiChecks/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (added) * tests/GuiChecks/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (added) * tests/GuiChecks/Molecules/StretchBond/testsuite-molecules-stretch-bond.at (added) * tests/GuiChecks/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (added) * tests/GuiChecks/Molecules/Translation/testsuite-molecules-translation.at (added) * tests/GuiChecks/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (added) * tests/GuiChecks/Molecules/testsuite-molecules.at (added) * tests/GuiChecks/Options/BondLengthTable/testsuite-options-bond-length-table.at (added) * tests/GuiChecks/Options/ElementsDb/testsuite-options-elements-db.at (added) * tests/GuiChecks/Options/FastParsing/testsuite-options-fast-parsing.at (added) * tests/GuiChecks/Options/Help/testsuite-options-help.at (added) * tests/GuiChecks/Options/SetDefaultName/testsuite-options-set-default-name.at (added) * tests/GuiChecks/Options/SetWorldTime/testsuite-options-set-world-time.at (added) * tests/GuiChecks/Options/Verbosity/testsuite-options-verbosity.at (added) * tests/GuiChecks/Options/Warranty/testsuite-options-warranty.at (added) * tests/GuiChecks/Options/testsuite-options.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-empty.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-load.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-save.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-empty.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-load-multiply.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-load.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-save.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-empty.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-load-multiply.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-load-various.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-load.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-save.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-with-conects.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-empty.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-load.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-save.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (added) * tests/GuiChecks/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at (added) * tests/GuiChecks/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at (added) * tests/GuiChecks/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at (added) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (added) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (added) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (added) * tests/GuiChecks/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (added) * tests/GuiChecks/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-empty.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-improper.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-load.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-save.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-empty.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-load-various.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-load.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-save.at (added) * tests/GuiChecks/Parser/testsuite-parser.at (added) * tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at (added) * tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at (added) * tests/GuiChecks/Potential/testsuite-potential.at (added) * tests/GuiChecks/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (added) * tests/GuiChecks/RandomNumbers/Engine/testsuite-set-random-number-engine.at (added) * tests/GuiChecks/RandomNumbers/testsuite-randomnumbers.at (added) * tests/GuiChecks/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (added) * tests/GuiChecks/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (added) * tests/GuiChecks/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (added) * tests/GuiChecks/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (added) * tests/GuiChecks/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (added) * tests/GuiChecks/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id-multiple.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id-multiple.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (added) * tests/GuiChecks/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at (added) * tests/GuiChecks/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (added) * tests/GuiChecks/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (added) * tests/GuiChecks/Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at (added) * tests/GuiChecks/Selection/Atoms/PopAtomSelection/testsuite-selection-pop-atom-selection.at (added) * tests/GuiChecks/Selection/Atoms/PushAtomSelection/testsuite-selection-push-atom-selection.at (added) * tests/GuiChecks/Selection/Atoms/testsuite-selection-atoms.at (added) * tests/GuiChecks/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (added) * tests/GuiChecks/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (added) * tests/GuiChecks/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (added) * tests/GuiChecks/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (added) * tests/GuiChecks/Selection/Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at (added) * tests/GuiChecks/Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at (added) * tests/GuiChecks/Selection/Molecules/testsuite-selection-molecules.at (added) * tests/GuiChecks/Selection/testsuite-selection.at (added) * tests/GuiChecks/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (added) * tests/GuiChecks/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (added) * tests/GuiChecks/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (added) * tests/GuiChecks/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (added) * tests/GuiChecks/Tesselation/testsuite-tesselation.at (added) * tests/GuiChecks/testsuite.at (modified) * tests/Makefile.am (modified) Added all new guichecks regression tests generated from ... Thu, 11 Jun 2015 23:21:41 GMT Frederik Heber [fae462] * tests/GuiChecks/Makefile.am (modified) * utils/developer/createGuiChecks.sh (added) Added script file to generate guichecks testsuite from regression ... Thu, 11 Jun 2015 23:21:40 GMT Frederik Heber [f3db60] * doc/userguide/userguide.xml (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/CommandAction/DryRunAction.cpp (added) * src/Actions/CommandAction/DryRunAction.def (added) * src/Actions/CommandAction/DryRunAction.hpp (added) * src/Actions/CommandAction/NoDryRunAction.cpp (added) * src/Actions/CommandAction/NoDryRunAction.def (added) * src/Actions/CommandAction/NoDryRunAction.hpp (added) * src/Actions/DryRunAdvocate.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/Options/DryRun/post/session.py (added) * tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at (added) * tests/regression/Options/DryRun/testsuite-options-dryrun.at (added) * tests/regression/Options/DryRun/testsuite-options-no-dryrun.at (added) * tests/regression/Options/testsuite-options.at (modified) Added DryRun and NoDryRun actions. - actions (un)set a flag inside ... Thu, 11 Jun 2015 23:21:40 GMT Frederik Heber [0907ad] * tests/GuiChecks/AddAtoms/pre/addscript.py (added) * tests/GuiChecks/AddAtoms/testsuite-addatoms.at (added) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/testsuite.at (modified) Added GuiCheck "AddAtoms". Thu, 11 Jun 2015 23:21:39 GMT Frederik Heber [0f0407] * Makefile.am (modified) * configure.ac (modified) * tests/GuiChecks/Makefile.am (added) * tests/GuiChecks/Testlauncher/pre/testscript.py (added) * tests/GuiChecks/Testlauncher/pre/testscript_multiple.py (added) * tests/GuiChecks/Testlauncher/testsuite-testlauncher-works.at (added) * tests/GuiChecks/atlocal.in (added) * tests/GuiChecks/molecuilder.in (added) * tests/GuiChecks/molecuilderguitest.in (added) * tests/GuiChecks/testsuite.at (added) * tests/Makefile.am (modified) Added testsuite "GuiChecks" with extra target guicheck. - this ... Wed, 10 Jun 2015 21:41:07 GMT Frederik Heber [15e197] * src/UIElements/Qt4/QtUIFactory.cpp (modified) * src/UIElements/Qt4/QtUIFactory.hpp (modified) * src/builder_init.cpp (modified) Command-line arguments are passed to QApplication inside QtUIFactory. Wed, 10 Jun 2015 21:41:07 GMT Frederik Heber [3054689] * src/UIElements/Qt4/QtUIFactory.cpp (modified) * src/UIElements/Qt4/QtUIFactory.hpp (modified) * src/builder_init.cpp (modified) Added "--test"-mode to UI switch in builder_init. - this will allow ... Sun, 17 May 2015 12:06:12 GMT Frederik Heber [3a4be0] * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/CommandLineUI/Query/RandomNumberDistribution_ParametersCommandLineQuery.cpp (deleted) * src/UIElements/CommandLineUI/TypeEnumContainer.cpp (modified) * src/UIElements/CommandLineUI/TypeEnumContainer.hpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/QtQueryList.hpp (modified) * src/UIElements/Qt4/Query/RandomNumberDistribution_ParametersQtQuery.cpp (deleted) * src/UIElements/TextUI/Query/RandomNumberDistribution_ParametersTextQuery.cpp (deleted) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) FIX: Removed specific queries for ... Sun, 17 May 2015 12:00:52 GMT Frederik Heber [2cf12a] * src/Actions/CommandAction/LoadSessionAction.cpp (modified) * src/Python/PythonScripting.cpp (modified) * src/Python/PythonScripting.hpp (modified) * src/builder_init.cpp (modified) Split executePythonScript into file and string script option. - as ... Sun, 17 May 2015 07:41:44 GMT Frederik Heber [06993e] * src/Python/PythonScripting_impl.hpp (modified) FIX: double inclusion protection used already used name. - ... Sun, 17 May 2015 07:41:44 GMT Frederik Heber [645f55] * src/Actions/CommandAction/VerboseAction.cpp (modified) FIX: VerboseAction would store invalid undostate (just success). - ... Sun, 17 May 2015 07:41:44 GMT Frederik Heber [22ac22a] * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) FIX: Fastparsing regression test contained one broken line. - this ... Wed, 13 May 2015 20:07:39 GMT Frederik Heber [f0cf79] * src/UIElements/Qt4/QtMainWindow.cpp (modified) FIX: Setting window title in QtMainWindow. Fri, 13 Feb 2015 12:17:23 GMT Frederik Heber [19dfdf] * src/UIElements/Views/Qt4/QtStatusBar.cpp (modified) Increased timer interval in QtStatusBar to 4secs. Fri, 13 Feb 2015 12:17:23 GMT Frederik Heber [503a7fd] * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) FIX: QtMoleculeList hiccup'ed on update-molecules for two water ... Fri, 13 Feb 2015 12:17:17 GMT Frederik Heber [5dcb3c] * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) QtInfoBox shows Atom's position components separately and molecule's ... Fri, 13 Feb 2015 09:18:04 GMT Frederik Heber [b9b49e] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) createMoleculeMesh now checks that minradius is at least the minimum ... Fri, 13 Feb 2015 09:18:04 GMT Frederik Heber [88afc9] * doc/userguide/userguide.xml (modified) * src/Actions/BondAction/BondAddAction.cpp (modified) * src/Actions/BondAction/BondAddAction.def (modified) * src/Actions/BondAction/BondRemoveAction.cpp (modified) * src/Actions/BondAction/BondRemoveAction.def (modified) * tests/regression/Bond/Add/post/test_multiple.pdb (added) * tests/regression/Bond/Add/pre/test_multiple.pdb (added) * tests/regression/Bond/Add/testsuite-bond-add.at (modified) * tests/regression/Bond/Add/testsuite-bond-add_multiple.at (added) * tests/regression/Bond/Remove/post/test_multiple.pdb (added) * tests/regression/Bond/Remove/post/test_multiple_undo.pdb (added) * tests/regression/Bond/Remove/pre/test_multiple.pdb (added) * tests/regression/Bond/Remove/pre/test_multiple_undo.pdb (added) * tests/regression/Bond/Remove/testsuite-bond-remove.at (modified) * tests/regression/Bond/Remove/testsuite-bond-remove_multiple.at (added) * tests/regression/Bond/testsuite-bond.at (modified) * tests/regression/Makefile.am (modified) Enhanced add-bonds and remove-bonds to multiply selected pairs of ... Fri, 13 Feb 2015 09:17:52 GMT Frederik Heber [2fcef3] * doc/userguide/userguide.xml (modified) * src/Actions/AtomAction/SaturateAction.cpp (added) * src/Actions/AtomAction/SaturateAction.def (added) * src/Actions/AtomAction/SaturateAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Atoms/Saturate/post/carbon.xyz (added) * tests/regression/Atoms/Saturate/post/nitrogen.xyz (added) * tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (added) * tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) Added SaturateAction that uses SphericalPointDistribution. - added ... Fri, 13 Feb 2015 09:17:02 GMT Frederik Heber [0241c5] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (deleted) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (deleted) Trimmed down SphericalPointDistribution to what is needed at the moment. Fri, 13 Feb 2015 08:20:24 GMT Frederik Heber [f54930] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (added) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp (added) * src/Fragmentation/Makefile.am (modified) Moved all code from header of SphericalPointDistribution into cpp module. Fri, 13 Feb 2015 08:20:23 GMT Frederik Heber [041b77] * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (added) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (added) Added unit tests for SphericalPointDistribution. Wed, 11 Feb 2015 19:08:13 GMT Frederik Heber [e895f7] * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (added) * src/Fragmentation/Makefile.am (modified) Added matchSphericalPointDistributions() to ... Tue, 10 Feb 2015 14:09:39 GMT Frederik Heber [f47efd4] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) FIX: Bond cylinders were wrongly scaled and too long with degree ... Tue, 10 Feb 2015 14:09:39 GMT Frederik Heber [605b92] * tests/Calculations/testsuite-calculations-1_2-dimethoxyethane.at (modified) * tests/Calculations/testsuite-calculations-1_2-dimethylbenzene.at (modified) * tests/Calculations/testsuite-calculations-2-methylcyclohexanone.at (modified) * tests/Calculations/testsuite-calculations-N_N-dimethylacetamide.at (modified) * tests/Calculations/testsuite-calculations-anthracene.at (modified) * tests/Calculations/testsuite-calculations-benzene.at (modified) * tests/Calculations/testsuite-calculations-cholesterol.at (modified) * tests/Calculations/testsuite-calculations-coronene.at (modified) * tests/Calculations/testsuite-calculations-cycloheptane.at (modified) * tests/Calculations/testsuite-calculations-dimethyl_bromomalonate.at (modified) * tests/Calculations/testsuite-calculations-glucose.at (modified) * tests/Calculations/testsuite-calculations-heptan.at (modified) * tests/Calculations/testsuite-calculations-isoleucine.at (modified) * tests/Calculations/testsuite-calculations-mpqc.at (modified) * tests/Calculations/testsuite-calculations-naphthalene.at (modified) * tests/Calculations/testsuite-calculations-neohexane.at (modified) * tests/Calculations/testsuite-calculations-phenanthrene.at (modified) * tests/Calculations/testsuite-calculations-proline.at (modified) * tests/Calculations/testsuite-calculations-putrescine.at (modified) * tests/Calculations/testsuite-calculations-tartaric_acid.at (modified) TESTFIX: Output for target "extracheck" in logs is not helpful if ... Tue, 10 Feb 2015 14:09:39 GMT Frederik Heber [6a6276] * src/Fragmentation/Summation/Containers/MPQCData.cpp (modified) FIX: MPQCData::DoValenceOnly was wrongly initialized. Tue, 10 Feb 2015 14:09:39 GMT Frederik Heber [52dfcc] * src/UIElements/Views/Qt4/QDebugStream.hpp (modified) FIX: QDebugStream is now protected against multiple writes to log ... Tue, 10 Feb 2015 14:09:39 GMT Frederik Heber [b569b8] * src/Fragmentation/Automation/MPQCCommandFragmentController.cpp (modified) * src/Fragmentation/Automation/MPQCCommandFragmentController.hpp (modified) FIX: MPQCCommandFragmentController failed to add jobs due to false ... Tue, 10 Feb 2015 14:09:38 GMT Frederik Heber [ca09be] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/ResultContainer_impl.hpp (modified) * src/Fragmentation/Automation/SpecificFragmentController_ReceiveResultContainer_impl.hpp (modified) FIX: FragmentationAutomationAction checks FragmentControllers' ... Tue, 10 Feb 2015 14:09:38 GMT Frederik Heber [c17aa8] * src/Actions/ActionSequence.cpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) FIX: ActionSequence now checks whether an Action in the sequence ... Tue, 10 Feb 2015 14:09:38 GMT Frederik Heber [0763ce] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Graph/BondGraph.cpp (modified) * src/Graph/BondGraph.hpp (modified) * src/World.cpp (modified) Added BondGraph::checkBondDegree, FragmentationAction only resets ... Tue, 10 Feb 2015 14:09:38 GMT Frederik Heber [cd5aa0] * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) Added correct-bonddegree to MolDyn and StructOpt Actions. - this is ... Tue, 10 Feb 2015 14:09:10 GMT Frederik Heber [329cf3] * src/Actions/ActionSequence.cpp (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/MakroAction.hpp (modified) * src/Actions/MakroAction_impl_header.hpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (modified) FIX: All MakroActions now have prototype_actions and copy from that. ... Tue, 10 Feb 2015 14:09:10 GMT Frederik Heber [c1d837] * src/Actions/ActionSequence.hpp (modified) * src/Actions/MakroAction.hpp (modified) * src/Actions/SelectionAction/Atoms/PopAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/PushAtomsAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) FIX: [push/pop][Atom/Molecule]Selection would store ptrs instead of ... Tue, 10 Feb 2015 14:09:08 GMT Frederik Heber [c26617] * src/Atom/AtomicInfo.cpp (modified) * src/Atom/AtomicInfo.hpp (modified) * src/Bond/BondInfo.cpp (modified) * tests/regression/Molecules/Remove/post/water_box.pdb (modified) Undoing atom/molecule removal will also recreate bonds. - TESTFIX: ... Tue, 10 Feb 2015 14:04:40 GMT Frederik Heber [e23fec] * src/Bond/BondInfo.cpp (modified) * src/Bond/bond.cpp (modified) * src/Bond/bond.hpp (modified) * src/Fragmentation/PowerSetGenerator.cpp (modified) Renamed Bond::Contains to Bond::ContainsNr() and added ... Tue, 10 Feb 2015 13:51:55 GMT Frederik Heber [917300] * src/Actions/UndoRedoHelpers.cpp (modified) * src/Bond/BondInfo.cpp (modified) * src/Bond/BondInfo.hpp (modified) FIX: UndoRedoHelpers' AddBondsFromBondInfo would add bonds doubly. ... Sun, 08 Feb 2015 11:23:22 GMT Frederik Heber [b8463f] * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) FIX: RotateAroundSelf converted rotation angle to rad in params. - ... Wed, 04 Feb 2015 21:31:33 GMT Frederik Heber [b56114] * src/Actions/Action_impl_pre.hpp (modified) * src/Parameters/Parameter.hpp (modified) * src/Parameters/Parameter_impl.hpp (modified) * src/Parameters/Value.hpp (modified) * src/Parameters/ValueInterface.hpp (modified) * src/Parameters/Value_impl.hpp (modified) FIX: Action..::outputAsPython now accesses parameters via ... Tue, 03 Feb 2015 08:01:55 GMT Frederik Heber [2e7afe] * configure.ac (modified) Set version to 1.4.10. - MoleCuilder library is now 14:3:0. - ... Tue, 03 Feb 2015 08:01:55 GMT Frederik Heber [c0db90] * tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) * tests/regression/Options/Session/testsuite-options-store-session-python.at (modified) * tests/regression/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at (modified) FIX: We must use --help directly instead of --actionname in checking ... Mon, 02 Feb 2015 21:52:28 GMT Frederik Heber [835770] * src/UIElements/Qt4/QtDialog.hpp (modified) FIX: Qt and boost crash together in boost::Q_FOREACH. - added ... Mon, 02 Feb 2015 19:20:43 GMT Frederik Heber [6e8ef5] * src/Actions/MoleculeAction/LoadAction.cpp (modified) MEMFIX: LoadAction undo must not use molecule::iterator for atom removal. Mon, 02 Feb 2015 19:20:43 GMT Frederik Heber [ae75d3] * src/Actions/FillAction/SuspendInMoleculeAction.cpp (modified) MEMFIX: Mismatched delete[] in SuspendInMoleculeAction. Mon, 02 Feb 2015 19:20:43 GMT Frederik Heber [55feff5] * src/Actions/CommandAction/HelpAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Removed extra option actionname from HelpAction. - this shortens ... Mon, 02 Feb 2015 19:20:43 GMT Frederik Heber [7912e9] * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) CommandLineParser adds Action's default values as implicit. - this ... Thu, 29 Jan 2015 07:38:10 GMT Frederik Heber [27e464] * src/Atom/AtomicInfo.cpp (modified) * src/Atom/atom.cpp (modified) * src/Atom/atom.hpp (modified) * src/Atom/atom_observable.cpp (modified) * src/Atom/atom_observable.hpp (modified) * src/Fragmentation/Exporters/HydrogenPool.cpp (modified) * src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) * src/Graph/BuildInducedSubgraph.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.cpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.cpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.cpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_atomcount.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_formula.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_name.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_occurrence.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_visibility.hpp (added) * src/UIElements/Views/Qt4/QtMoleculeList.cpp (deleted) * src/UIElements/Views/Qt4/QtMoleculeList.hpp (deleted) * src/builder.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/moleculelist.cpp (modified) Merge branch 'Refactoring_QtMoleculeList_as_QModel' into ... Thu, 29 Jan 2015 07:37:57 GMT Frederik Heber [0ac85c3] * doc/userguide/userguide.xml (modified) * src/Actions/Action.cpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/ActionRegistry.cpp (modified) * src/Actions/AtomAction/TranslateAction.def (modified) * src/Actions/FillAction/SuspendInMoleculeAction.cpp (modified) * src/Actions/FillAction/SuspendInMoleculeAction.def (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/RemoveAction.cpp (added) * src/Actions/MoleculeAction/RemoveAction.def (added) * src/Actions/MoleculeAction/RemoveAction.hpp (added) * src/Actions/MoleculeAction/TranslateAction.cpp (added) * src/Actions/MoleculeAction/TranslateAction.def (added) * src/Actions/MoleculeAction/TranslateAction.hpp (added) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.def (modified) * src/Actions/SelectionAction/Atoms/PopAtomsAction.cpp (added) * src/Actions/SelectionAction/Atoms/PopAtomsAction.def (added) * src/Actions/SelectionAction/Atoms/PopAtomsAction.hpp (added) * src/Actions/SelectionAction/Atoms/PushAtomsAction.cpp (added) * src/Actions/SelectionAction/Atoms/PushAtomsAction.def (added) * src/Actions/SelectionAction/Atoms/PushAtomsAction.hpp (added) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.cpp (added) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.def (added) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.hpp (added) * src/Actions/SelectionAction/Molecules/PushMoleculesAction.cpp (added) * src/Actions/SelectionAction/Molecules/PushMoleculesAction.def (added) * src/Actions/SelectionAction/Molecules/PushMoleculesAction.hpp (added) * src/Actions/UndoRedoHelpers.cpp (modified) * src/Actions/UndoRedoHelpers.hpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Atom/atom.cpp (modified) * src/Fragmentation/Exporters/ExportGraph.cpp (modified) * src/Graph/DepthFirstSearchAnalysis.cpp (modified) * src/Graph/unittests/AdjacencyListUnitTest.cpp (modified) * src/MoleculeLeafClass.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.hpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.hpp (modified) * src/UIElements/Views/Qt4/QtToolBar.cpp (modified) * src/UIElements/Views/Qt4/QtToolBar.hpp (modified) * src/UIElements/Views/Qt4/QtToolBar_QtFavoriteActions.cpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Filling/SuspendInWater/pre/single_molecule.conf (added) * tests/regression/Filling/SuspendInWater/pre/test.conf (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/Remove/post/id0_2_missing.pdb (added) * tests/regression/Molecules/Remove/post/water_box.pdb (added) * tests/regression/Molecules/Remove/pre/water_box.pdb (added) * tests/regression/Molecules/Remove/testsuite-molecules-remove.at (added) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/testsuite-molecules.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load-multiply.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-multiply.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (modified) * tests/regression/Selection/Atoms/PopAtomSelection/post/empty.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id01_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id01_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id0_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id0_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id1_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id1_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id2_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id2_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id3_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id3_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id4_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id4_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id5_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id5_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id6_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id6_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id7_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id7_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/pre/test.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/testsuite-selection-pop-atom-selection.at (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/empty.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id01_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id01_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id0_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id0_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id1_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id1_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id2_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id2_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id3_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id3_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id4_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id4_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id5_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id5_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id6_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id6_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id7_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id7_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/pre/test.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/testsuite-selection-push-atom-selection.at (added) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) * tests/regression/Selection/Molecules/MoleculeById/post/id2_4_missing.xyz (added) * tests/regression/Selection/Molecules/MoleculeById/post/water_id2_4.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/box.xyz (moved) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/empty.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/id2_4_missing.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/water_id2_4.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/pre/box.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/box.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/empty.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/id2_4_missing.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/water_id2_4.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/pre/box.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (modified) Merge branch 'GUI_TesselatedLargeMolecules' into Candidate_v1.4.10 Wed, 28 Jan 2015 19:07:03 GMT Frederik Heber [2050b2] * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) Commented-out all debugging messages in QtMoleculeList rewrite. Wed, 28 Jan 2015 19:07:03 GMT Frederik Heber [2696b1] * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.hpp (modified) Visibility checkstate is working for molecule and group item. - ... Wed, 28 Jan 2015 19:07:03 GMT Frederik Heber [d2dbb5d] * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.hpp (modified) Moved rowsSelected() over to QtMoleculeListView. Wed, 28 Jan 2015 19:07:03 GMT Frederik Heber [53c1ff] * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.hpp (modified) Modified QtMoleculeList to use QtMoleculeItemFactory. - ... Wed, 28 Jan 2015 19:07:01 GMT Frederik Heber [6d1e0a] * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_atomcount.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_formula.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_name.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_occurrence.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/SpecificItems/QtMoleculeItem_visibility.hpp (added) Added a slew of specific QtMoleculeItem for each of the COLUMNs. - ... Wed, 28 Jan 2015 19:06:04 GMT Frederik Heber [bed759] * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.cpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItem.hpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.cpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeItemFactory.hpp (added) Added basic QtMoleculeItem and ...Factory. Tue, 27 Jan 2015 17:18:30 GMT Frederik Heber [f62e60] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (moved) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.hpp (moved) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.cpp (added) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeListView.hpp (added) Moved QtMoleculeList files into own subfolder. - added ... Tue, 27 Jan 2015 17:18:30 GMT Frederik Heber [1c3390] * src/UIElements/Views/Qt4/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.hpp (modified) Header row is correct again in QtMoleculeList. - had to overwrite ... Tue, 27 Jan 2015 17:18:30 GMT Frederik Heber [8ccf3b] * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.hpp (modified) First change to convert QtMoleculeList into QStandardItemModel. - ... Tue, 27 Jan 2015 17:18:30 GMT Frederik Heber [6770fa] * src/UIElements/Views/Qt4/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.hpp (modified) Extracted add/removeItem in QtMoleculeList, no more complete ...