# # ChangeLog for src # # Generated by Trac 1.4.4 # Jan 18, 2025, 10:06:39 AM Fri, 04 May 2012 14:15:41 GMT Frederik Heber [a636f8] * src/Fragmentation/Automation/StockClient.cpp (modified) * src/Fragmentation/Automation/StockClient.hpp (modified) * src/Fragmentation/Automation/client.cpp (modified) Took StockClient out of namespace s11n_example. Fri, 04 May 2012 14:15:41 GMT Frederik Heber [2eff32] * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Automation/StockClient.cpp (added) * src/Fragmentation/Automation/StockClient.hpp (added) * src/Fragmentation/Automation/client.cpp (modified) * tests/CodeChecks/testsuite-config_h.at (modified) * tests/CodeChecks/testsuite-memdebug.at (modified) * tests/CodeChecks/testsuite-project-disclaimer.at (modified) Renamed client -> StockClient, split off StockClient into own module. Fri, 04 May 2012 14:14:11 GMT Frederik Heber [8b6572] * src/Fragmentation/Automation/StockServer.hpp (modified) * src/Fragmentation/Automation/stock.hpp (modified) Took stock out of namespace. Fri, 04 May 2012 14:14:11 GMT Frederik Heber [ed2c5b] * src/Fragmentation/Automation/StockServer.cpp (modified) * src/Fragmentation/Automation/StockServer.hpp (modified) * src/Fragmentation/Automation/server.cpp (modified) Took StockServer out of namespace s11n_example. Fri, 04 May 2012 14:14:11 GMT Frederik Heber [72eaf7f] * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Automation/StockServer.cpp (added) * src/Fragmentation/Automation/StockServer.hpp (added) * src/Fragmentation/Automation/Worker.cpp (deleted) * src/Fragmentation/Automation/client.cpp (added) * src/Fragmentation/Automation/connection.hpp (added) * src/Fragmentation/Automation/server.cpp (added) * src/Fragmentation/Automation/stock.hpp (added) * tests/CodeChecks/testsuite-config_h.at (modified) * tests/CodeChecks/testsuite-memdebug.at (modified) * tests/CodeChecks/testsuite-project-disclaimer.at (modified) Implemented working s11n example from boost::asio and refactoring ... ... Fri, 04 May 2012 14:13:17 GMT Frederik Heber [d0b3aca] * Makefile.am (modified) * configure.ac (modified) * src/Fragmentation/Automation/Makefile.am (added) * src/Fragmentation/Automation/Worker.cpp (added) * tests/CodeChecks/testsuite-config_h.at (modified) * tests/CodeChecks/testsuite-memdebug.at (modified) Added initial setting for creating client/server for automated ... Wed, 11 Apr 2012 16:56:55 GMT Frederik Heber [b2c302] * src/Actions/Action.hpp (modified) * src/Actions/ActionRegistry.hpp (modified) * src/Actions/ValueStorage.hpp (modified) * src/UIElements/Dialog.hpp (modified) * src/documentation/constructs/actions.dox (modified) * src/documentation/constructs/constructs.dox (modified) * src/documentation/constructs/values.dox (added) * src/documentation/userinterfaces/userinterfaces.dox (modified) DOCU: Extended documentation on how values from the user are ... Wed, 11 Apr 2012 16:53:04 GMT Frederik Heber [be21fa] * src/Actions/Action.cpp (modified) * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (modified) * src/Actions/AtomAction/SaveSelectedAtomsAction.cpp (modified) * src/Actions/AtomAction/TranslateAction.cpp (modified) * src/Actions/CommandAction/BondLengthTableAction.cpp (modified) * src/Actions/CommandAction/ElementDbAction.cpp (modified) * src/Actions/CommandAction/FastParsingAction.cpp (modified) * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/CommandAction/VersionAction.cpp (modified) * src/Actions/CommandAction/WarrantyAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified) * src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.cpp (modified) * src/Actions/MoleculeAction/CopyAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.cpp (modified) * src/Actions/ParserAction/SetOutputFormatsAction.cpp (modified) * src/Actions/ParserAction/SetParserParametersAction.cpp (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/InvertAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/InvertMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/BoundInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/OutputAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/SetBoundaryConditionsAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetWorldTimeAction.cpp (modified) Moved getParametersfromValueStorage() call from each single Action ... Wed, 11 Apr 2012 16:52:59 GMT Frederik Heber [3e93332] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) FIX: Corrected includes of GLWorldScene and GLWorldView. Wed, 11 Apr 2012 16:52:37 GMT Frederik Heber [53059e] * src/Element/element.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/BoxQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.hpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) * src/UIElements/Query/BooleanQuery.cpp (modified) * src/UIElements/Query/DoubleQuery.cpp (modified) * src/UIElements/Query/IntQuery.cpp (modified) * src/UIElements/Query/UnsignedIntQuery.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (added) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp (added) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) * src/UIElements/Views/Qt4/QtElementList.cpp (added) * src/UIElements/Views/Qt4/QtElementList.hpp (added) * src/UIElements/Views/Qt4/QtWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtWorldView.hpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/molecule.cpp (modified) Merge branch 'michi-track-molecules' into stable Conflicts: ... Fri, 06 Apr 2012 11:57:59 GMT Frederik Heber [3927ef] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) GL: molecule selection boxes - only instantiated for selected ... Fri, 06 Apr 2012 11:57:58 GMT Frederik Heber [1ce04b] * src/Element/element.hpp (modified) TYPO in comment Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [a39006] * src/UIElements/Views/Qt4/QtWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtWorldView.hpp (modified) QtWorldView: only refill on repaint Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [25b3559] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) QtElementList: only refill on repaint Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [225cf5] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) REFACTOR: GL: made drawSelectionBox its own function Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [3b229e] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) GL: made hover/selection materials static - no more ... Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [c67518] * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (added) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp (added) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) GL: molecules show if they're selected (mostly dummy) - adden new ... Fri, 06 Apr 2012 11:57:23 GMT Frederik Heber [42c6a47] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) REFACTOR: removed duplicate variable in GLMoleculeObject (m_mesh, ... Fri, 06 Apr 2012 11:57:22 GMT Frederik Heber [5a2a06] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) GL: sending more signals to redraw - atoms send changed() to scene ... Fri, 06 Apr 2012 11:57:22 GMT Frederik Heber [d53902] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) GL: atoms show if they're selected Fri, 06 Apr 2012 11:57:22 GMT Frederik Heber [fbb1f1] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) GLMoleculeObject_bond: dynamic bond distance via matrices Fri, 06 Apr 2012 11:57:22 GMT Frederik Heber [343a4b] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) GL: bond tracks its atoms' position changes Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [8a77ac] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) GL: track atoms changing position - handles ... Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [69643a] * src/World.cpp (modified) * src/World.hpp (modified) World: made selection changes observable Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [6e6b90] * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) VectorQtQuery: allowing negative values Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [85a23f] * src/UIElements/Qt4/Pipe/BoxQtQueryPipe.cpp (modified) FIX: BoxQtQuery crashed (matrix initialized as 0) Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [85b112] * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) made BooleanQtQuery a checkbox Fri, 06 Apr 2012 11:57:21 GMT Frederik Heber [51b5d1] * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Query/BooleanQuery.cpp (modified) * src/UIElements/Query/DoubleQuery.cpp (modified) * src/UIElements/Query/IntQuery.cpp (modified) * src/UIElements/Query/UnsignedIntQuery.cpp (modified) FIX: missing initializers for QtQueries Fri, 06 Apr 2012 11:57:20 GMT Frederik Heber [4ddcfb] * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) FIX: BooleanQtQuery: missing Layout creation before use Fri, 06 Apr 2012 11:57:20 GMT Frederik Heber [a14fe3] * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.cpp (modified) * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) VectorQtQuery implemented Fri, 06 Apr 2012 11:57:20 GMT Frederik Heber [1de61e] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) QtElementList: selection calls actions Fri, 06 Apr 2012 11:57:20 GMT Frederik Heber [b14efe] * src/UIElements/Views/Qt4/QtWorldView.cpp (modified) QtWorldView: selection in widget calls actions Fri, 06 Apr 2012 11:57:20 GMT Frederik Heber [613f8c] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) added a selection material to GLMoleculeObject (still unused) Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [818201] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) added a dirty flag to QtElementList (still unused) Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [79b59b] * src/UIElements/Views/Qt4/QtWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtWorldView.hpp (modified) made QtWorldView a QTreeWidget Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [575343] * src/molecule.cpp (modified) added OBSERVE to molecule::SetNameFromFilename Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [59a28e] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) QtElementList improved - occurrence added - connected to molecule ... Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [f20fa5] * src/UIElements/Views/Qt4/QtElementList.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.hpp (modified) made QtElementList a QTreeWidget Fri, 06 Apr 2012 11:57:19 GMT Frederik Heber [0e6156] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/QtElementList.cpp (added) * src/UIElements/Views/Qt4/QtElementList.hpp (added) new class: QtElementList Fri, 06 Apr 2012 11:57:18 GMT Frederik Heber [244f81] * src/UIElements/Qt4/QtMainWindow.cpp (modified) QTabWidget for worldDisplay Fri, 06 Apr 2012 11:47:02 GMT Frederik Heber [c0ed1e] * src/WorldTime.cpp (modified) FIX: WorldTime::setTime only gives update when given time step is ... Fri, 06 Apr 2012 11:46:16 GMT Frederik Heber [d00370] * src/Box.cpp (modified) * src/unittests/BoxUnitTest.cpp (modified) FIX: Box does not notify (though update) when set conditions or ... Fri, 06 Apr 2012 11:46:15 GMT Frederik Heber [760c4c] * src/Atom/atom_bondedparticle.cpp (modified) * src/Atom/atom_observable.hpp (modified) * src/Atom/atom_particleinfo.cpp (modified) * src/documentation/constructs/observers_observables.dox (modified) Cleaned observer structure in atom. - Added new channel ... Fri, 06 Apr 2012 11:46:15 GMT Frederik Heber [6a3c83] * src/molecule.cpp (modified) * src/molecule.hpp (modified) Cleaned observer structure in molecule. - FIX: Several OBSERVE were ... Fri, 06 Apr 2012 11:46:15 GMT Frederik Heber [d25bec] * src/World.hpp (modified) * src/documentation/constructs/observers_observables.dox (modified) Cleaned the structure of Observers, i.e. what they report. - The ... Fri, 06 Apr 2012 11:46:15 GMT Frederik Heber [006e1e] * src/Parser/ChangeTracker.cpp (modified) * src/Parser/ChangeTracker.hpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * src/Parser/unittests/ParserPcpUnitTest.cpp (modified) * src/Parser/unittests/ParserPdbUnitTest.cpp (modified) * src/Parser/unittests/ParserPsi3UnitTest.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * src/Parser/unittests/ParserXmlUnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) FIX: ChangeTracker has not been observing AtomObserver so far. - ... Fri, 06 Apr 2012 11:45:54 GMT Frederik Heber [23fd43] * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) FIX: TremoloParser now contains usedFields_load and _save to allow ... Fri, 06 Apr 2012 11:45:30 GMT Frederik Heber [531f27] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.cpp (added) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.def (added) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.hpp (added) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-Exttypes/post/test-right.exttypes (added) * tests/regression/Parser/Tremolo-Exttypes/post/test-wrong.exttypes (added) * tests/regression/Parser/Tremolo-Exttypes/pre/test.xyz (added) * tests/regression/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added SaveSelectedAtomsAsExtTypesAction that creates a tremolo- ... Fri, 06 Apr 2012 11:44:51 GMT Frederik Heber [80ca29] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.def (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.def (modified) * tests/regression/Filling/RegularGrid/post/double_sles-undo.data (added) * tests/regression/Filling/RegularGrid/post/single_sles-undo.data (added) * tests/regression/Filling/RegularGrid/post/solved_double_sles.data (added) * tests/regression/Filling/RegularGrid/post/solved_single_sles.data (added) * tests/regression/Filling/RegularGrid/post/tensid.data (deleted) * tests/regression/Filling/RegularGrid/pre/double_sles.data (added) * tests/regression/Filling/RegularGrid/pre/single_sles.data (added) * tests/regression/Filling/RegularGrid/pre/sles.potentials (moved) * tests/regression/Filling/RegularGrid/pre/tensid.data (deleted) * tests/regression/Filling/RegularGrid/pre/water.data (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at (added) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at (modified) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Added regression test Filling/RegularGrid with and without a ... Fri, 06 Apr 2012 11:44:51 GMT Frederik Heber [af9be32] * src/Actions/UndoRedoHelpers.cpp (modified) * src/Actions/UndoRedoHelpers.hpp (modified) * src/Bond/BondInfo.cpp (added) * src/Bond/BondInfo.hpp (added) * src/Makefile.am (modified) Added BondInfo to store bond's state information for later re- ... Fri, 06 Apr 2012 11:44:51 GMT Frederik Heber [06070b] * src/Atom/AtomicInfo.cpp (modified) AtomicInfo now also stores and restores the bond state information ... Fri, 06 Apr 2012 11:44:50 GMT Frederik Heber [cc9119] * src/Atom/atom_bondedparticle.cpp (modified) * src/Atom/atom_bondedparticle.hpp (modified) Refactored BondedParticle::removeAllBonds() into variant with and ... Fri, 06 Apr 2012 11:44:50 GMT Frederik Heber [42b6de] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.def (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.def (modified) * src/Filling/Filler.cpp (modified) * src/Filling/Filler.hpp (modified) * src/Filling/unittests/FillerUnitTest.cpp (modified) Filler::operator() has param vector of Cluster's that is filled with ... Fri, 06 Apr 2012 11:44:09 GMT Frederik Heber [57dd40] * src/Actions/AtomAction/RemoveAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/UndoRedoHelpers.cpp (added) * src/Actions/UndoRedoHelpers.hpp (added) * src/documentation/constructs/actions.dox (modified) Extracted removal and adding of atoms from AtomicInfo to ... Fri, 06 Apr 2012 11:44:09 GMT Frederik Heber [4187a7] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/CreateMicelleAction.cpp (deleted) * src/Actions/MoleculeAction/CreateMicelleAction.def (deleted) * src/Actions/MoleculeAction/CreateMicelleAction.hpp (deleted) * tests/regression/Filling/SphericalSurface/post/tensid.data (added) * tests/regression/Filling/SphericalSurface/pre/tensid.data (added) * tests/regression/Filling/SphericalSurface/pre/tensid.potentials (moved) * tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at (added) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/CreateMicelle/post/tensid.data (deleted) * tests/regression/Molecules/CreateMicelle/pre/tensid.data (deleted) * tests/regression/Molecules/CreateMicelle/testsuite-molecules-create-micelle.at (deleted) * tests/regression/Molecules/testsuite-molecules.at (modified) Removed MoleculeAction/CreateMicelleAction, is replaced by ... Fri, 06 Apr 2012 11:44:09 GMT Frederik Heber [cb7676] * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (modified) * src/Actions/FillAction/FillSphericalSurfaceAction.def (modified) * tests/Python/AllActions/options.dat (modified) FillSphericalSurface now works on selected molecule and requires an ... Fri, 06 Apr 2012 11:44:09 GMT Frederik Heber [93eae36] * src/Filling/Inserter/SurfaceInserter.cpp (added) * src/Filling/Inserter/SurfaceInserter.hpp (added) * src/Filling/Makefile.am (modified) Added new Inserter working on surfaces of Sphere's. - We also align ... Fri, 06 Apr 2012 11:44:09 GMT Frederik Heber [2db053] * src/Actions/FillAction/FillSphericalSurfaceAction.cpp (added) * src/Actions/FillAction/FillSphericalSurfaceAction.def (added) * src/Actions/FillAction/FillSphericalSurfaceAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) Added action to fill selected atoms on sphere surface. Fri, 06 Apr 2012 11:44:09 GMT Frederik Heber [f4cfb6] * src/Filling/Makefile.am (modified) * src/Filling/Mesh/MeshAdaptor.hpp (added) Mesh adaptor to reuse sphere-shape for new filler action. Fri, 06 Apr 2012 11:43:11 GMT Frederik Heber [6aad6f] * src/AtomIdSet.cpp (modified) * src/AtomIdSet.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/unittests/AtomIdSetUnitTest.cpp (modified) * src/unittests/AtomIdSetUnitTest.hpp (modified) FIX: molecule::containsAtom() is now const and has const param, added ... Fri, 06 Apr 2012 11:43:03 GMT Frederik Heber [57f743] * src/Descriptors/AtomIdDescriptor.cpp (modified) FIX: AtomIdDescriptor was not using internal_iterator but full ... Thu, 05 Apr 2012 15:57:20 GMT Frederik Heber [b98a32] * src/Shapes/ShapeOps.cpp (modified) FIX: Some fixes to Resize_Impl functions. - replaced 1/ by 1./. - ... Thu, 05 Apr 2012 15:57:20 GMT Frederik Heber [c48641] * src/Shapes/ShapeOps.cpp (modified) * src/Shapes/ShapeOps_impl.hpp (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Shapes/unittests/Shape_HomogeneousPointsUnitTest.cpp (modified) FIX: ShapeOps::getHomogenous...() were not working. - replaced ... Thu, 05 Apr 2012 15:57:20 GMT Frederik Heber [5cdd83] * src/Atom/AtomicInfo.hpp (modified) FIX: AtomicInfo.hpp lacked some inclusions, had only forward ... Thu, 05 Apr 2012 15:57:16 GMT Frederik Heber [b3d687] * src/Atom/AtomicInfo.cpp (modified) * src/Atom/CopyAtoms/CopyAtoms_withBonds.cpp (modified) * src/Filling/Filler.cpp (modified) FIX: Filler::operator() did not create a molecule for each cloned ... Thu, 05 Apr 2012 15:56:03 GMT Frederik Heber [259887] * src/Parser/XyzParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-various.at (added) * tests/regression/Parser/testsuite-parser.at (modified) FIX: XyzParser stumbled over empty comment line. - FormatParser< ... Thu, 05 Apr 2012 15:55:48 GMT Frederik Heber [2034f3] * src/Atom/AtomicInfo.cpp (modified) * src/Atom/AtomicInfo.hpp (modified) * src/Atom/atom_atominfo.cpp (modified) * src/Atom/atom_atominfo.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/XmlParser.cpp (modified) * src/Parser/unittests/Makefile.am (modified) * src/Parser/unittests/ParserXmlUnitTest.cpp (modified) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.potentials (added) * tests/regression/Molecules/Copy/post/tensid-undo.data (deleted) * tests/regression/Molecules/Copy/post/tensid.data (modified) * tests/regression/Molecules/Copy/pre/tensid.data (modified) * tests/regression/Molecules/Copy/pre/tensid.potentials (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/CreateMicelle/post/tensid.data (modified) * tests/regression/Molecules/CreateMicelle/pre/tensid.data (modified) * tests/regression/Molecules/CreateMicelle/pre/tensid.potentials (modified) Added AtomInfo::charge along with getter and setter. - charge is ... Thu, 05 Apr 2012 15:55:47 GMT Frederik Heber [3d0892] * src/Parser/FormatParserStorage.cpp (modified) * src/Parser/XmlParser.cpp (modified) * src/Parser/XmlParser.hpp (modified) Added an additionalAtomInfo container to XmlParser. - this stores ... Wed, 04 Apr 2012 11:32:30 GMT Frederik Heber [d2596b] * README (modified) * src/Parser/Makefile.am (modified) * src/Parser/ParserTypes.def (modified) * src/Parser/XmlParser.cpp (added) * src/Parser/XmlParser.hpp (added) * src/Parser/pugixml/pugiconfig.hpp (added) * src/Parser/pugixml/pugixml.cpp (added) * src/Parser/pugixml/pugixml.hpp (added) * src/Parser/pugixml/readme.txt (added) * src/Parser/unittests/Makefile.am (modified) * src/Parser/unittests/ParserXmlUnitTest.cpp (added) * src/Parser/unittests/ParserXmlUnitTest.hpp (added) * tests/CodeChecks/testsuite-config_h.at (modified) * tests/CodeChecks/testsuite-memdebug.at (modified) * tests/CodeChecks/testsuite-project-disclaimer.at (modified) Added XmlParser for parsing configurations for ScaFaCoS generic test ... Wed, 04 Apr 2012 11:30:11 GMT Frederik Heber [ed26ae] * src/Atom/atom.cpp (modified) * src/Atom/atom_atominfo.cpp (modified) * src/Element/element.cpp (modified) * src/Element/element.hpp (modified) * src/Element/periodentafel.cpp (modified) * src/Element/unittests/ElementUnitTest.cpp (modified) * src/Element/unittests/PeriodentafelUnitTest.cpp (modified) * src/Formula.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/moleculelist.cpp (modified) Renamed calls to element::getNumber() -> ::getAtomicNumber(). - ... Wed, 04 Apr 2012 11:30:11 GMT Frederik Heber [47ed3d] * src/Element/element.cpp (modified) * src/Element/element.hpp (modified) * src/Element/periodentafel.cpp (modified) * src/Element/periodentafel.hpp (modified) * src/Formula.cpp (modified) * src/Formula.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) Removed some old output functions in element, Formula, and molecule. ... Wed, 04 Apr 2012 11:30:11 GMT Frederik Heber [03a589] * src/Analysis/unittests/CountBondsUnitTest.cpp (modified) * src/Atom/atom.cpp (modified) * src/Atom/atom.hpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/Psi3Parser.cpp (modified) * src/Parser/Psi3Parser.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) Removed lots of remnant output functions in atom and molecule that ... Wed, 04 Apr 2012 11:30:11 GMT Frederik Heber [ce7bfd] * LinearAlgebra/src/LinearAlgebra/Plane.cpp (modified) * src/LinkedCell/linkedcell.cpp (modified) * src/Tesselation/BoundaryLineSet.cpp (modified) * src/Tesselation/BoundaryPointSet.cpp (modified) * src/Tesselation/BoundaryPolygonSet.cpp (modified) * src/Tesselation/BoundaryTriangleSet.cpp (modified) * src/Tesselation/CandidateForTesselation.cpp (modified) * src/Tesselation/boundary.cpp (modified) * src/Tesselation/ellipsoid.cpp (modified) * src/Tesselation/tesselation.cpp (modified) * src/Tesselation/tesselationhelpers.cpp (modified) VERBOSE: Subsequent change in verbosity levels of many tesselation ... Tue, 03 Apr 2012 08:00:45 GMT Frederik Heber [2a3124] * src/Tesselation/BoundaryTriangleSet.cpp (modified) * src/Tesselation/tesselation.cpp (modified) * src/Tesselation/triangleintersectionlist.cpp (modified) VERBOSE: Removed lots of Info objects in tesselation classes member ... Tue, 03 Apr 2012 08:00:19 GMT Frederik Heber [e791dc] * src/Analysis/analysis_correlation.cpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) Removed molecule::doCountAtom() and added ... Tue, 03 Apr 2012 08:00:19 GMT Frederik Heber [108968] * src/Graph/BondGraph.cpp (modified) * src/Graph/BondGraph.hpp (modified) FIX: Rewrite of BondGraph's CreateAdjacency() and ... Tue, 03 Apr 2012 08:00:19 GMT Frederik Heber [08a0f52] * src/Atom/atom_atominfo.cpp (modified) * src/Atom/atom_atominfo.hpp (modified) AtomInfo has new functions getElement() and getElementNo(). - ... Tue, 03 Apr 2012 07:58:43 GMT Frederik Heber [ccb487] * src/Parser/TremoloParser.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * tests/regression/Domain/RepeatBox/post/ec.data (modified) * tests/regression/Domain/RepeatBox/pre/ec.data (modified) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/Copy/post/tensid-undo.data (modified) * tests/regression/Molecules/Copy/post/tensid.data (modified) * tests/regression/Molecules/Copy/pre/tensid.data (modified) * tests/regression/Molecules/CreateMicelle/post/tensid.data (modified) * tests/regression/Molecules/CreateMicelle/pre/tensid.data (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data (modified) TremoloParser now always writes current domain as "# Box ..." into ... Tue, 03 Apr 2012 07:58:43 GMT Frederik Heber [a275b3] * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) TremoloParser uses ElementKeys. - functions parseKnownTypes() and ... Tue, 03 Apr 2012 07:58:43 GMT Frederik Heber [d9005c1] * src/Parser/Exceptions.hpp (added) * src/Parser/Makefile.am (modified) * src/Parser/TremoloParser_ElementKeys.cpp (added) * src/Parser/TremoloParser_ElementKeys.hpp (added) * src/Parser/unittests/Makefile.am (modified) * src/Parser/unittests/ParserTremolo_ElementKeysUnitTest.cpp (added) * src/Parser/unittests/ParserTremolo_ElementKeysUnitTest.hpp (added) Extracted TremoloParser::knownTypes into distinct class ElementKeys, ... Tue, 03 Apr 2012 07:55:55 GMT Frederik Heber [ebc499] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Atoms/InvertAtomsAction.cpp (added) * src/Actions/SelectionAction/Atoms/InvertAtomsAction.def (added) * src/Actions/SelectionAction/Atoms/InvertAtomsAction.hpp (added) * src/Actions/SelectionAction/Molecules/InvertMoleculesAction.cpp (added) * src/Actions/SelectionAction/Molecules/InvertMoleculesAction.def (added) * src/Actions/SelectionAction/Molecules/InvertMoleculesAction.hpp (added) * src/World.cpp (modified) * src/World.hpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/InvertAtoms/post/id0_missing.xyz (added) * tests/regression/Selection/Atoms/InvertAtoms/post/id0_present.xyz (added) * tests/regression/Selection/Atoms/InvertAtoms/pre/box.xyz (added) * tests/regression/Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at (added) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) * tests/regression/Selection/Molecules/InvertMolecules/post/mol0_missing.xyz (added) * tests/regression/Selection/Molecules/InvertMolecules/post/mol0_present.xyz (added) * tests/regression/Selection/Molecules/InvertMolecules/pre/box.xyz (added) * tests/regression/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (modified) Added InvertMoleculesAction and InvertAtomsAction. - World has two ... Tue, 03 Apr 2012 07:55:43 GMT Frederik Heber [61c364] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.cpp (added) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.def (added) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.hpp (added) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.cpp (added) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.def (added) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.hpp (added) * src/Descriptors/AtomOrderDescriptor.cpp (added) * src/Descriptors/AtomOrderDescriptor.hpp (added) * src/Descriptors/AtomOrderDescriptor_impl.hpp (added) * src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) * src/Descriptors/unittests/AtomDescriptorUnitTest.hpp (modified) * src/Makefile.am (modified) * src/World.hpp (modified) * tests/Python/AllActions/moltest.py (modified) * tests/Python/AllActions/moltest_check.py (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/AtomByOrder/post/empty.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id0_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id0_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id1_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id1_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id2_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id2_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id3_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id3_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id4_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id4_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id5_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id5_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id6_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id6_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id7_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id7_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at (added) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at (added) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) Added AtomOrderDescription along with SelectionAtomByOrder. - added ... Mon, 02 Apr 2012 12:33:13 GMT Frederik Heber [8de597] * src/UIElements/Qt4/Pipe/FileQtQueryPipe.cpp (modified) FIX: FileQtQueryPipe demanded QFileDialog::ExistingFile. - for ... Mon, 02 Apr 2012 10:35:51 GMT Frederik Heber [510f81] * src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified) Merge branch 'Fix_Tesselation_InsideOutSideUnitTest' into Candidate_v123 Mon, 02 Apr 2012 10:35:29 GMT Frederik Heber [22425a] * src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified) DISTFIX: Tesselation_InsideOutsideUnitTest still wrote temporary file. Mon, 02 Apr 2012 08:37:59 GMT Frederik Heber [7256a2] * src/Filling/Makefile.am (modified) * src/LinkedCell/Makefile.am (modified) * src/Shapes/Makefile.am (modified) DISTFIX: Forgot to include various header files in Makefile.am's. - ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [896f4a] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.def (modified) FillRegularGridAction now uses RandomInserter to fill in the ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [48ab414] * src/Filling/Inserter/RandomInserter.cpp (added) * src/Filling/Inserter/RandomInserter.hpp (added) * src/Filling/Makefile.am (modified) Implemented working RandomInserter. - we copy&paste most of the ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [4fbc4eb] * src/Filling/Filler.cpp (modified) FIX: Filler::operator() now shifts filler cluster out of domain ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [e32fa6] * src/Filling/Filler.cpp (modified) * src/Filling/Inserter/Inserter.cpp (modified) * src/Filling/Inserter/Inserter.hpp (modified) * src/Filling/Inserter/InserterBase.hpp (modified) * src/Filling/Inserter/SimpleInserter.cpp (modified) * src/Filling/Inserter/SimpleInserter.hpp (modified) Modified Filler:operator() such that Inserters only modify position, ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [68abe5] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Filling/Filler.cpp (modified) * src/Filling/Filler.hpp (modified) * src/Filling/Inserter/Inserter.cpp (modified) * src/Filling/Inserter/Inserter.hpp (modified) * src/Filling/Inserter/InserterBase.hpp (modified) * src/Filling/Inserter/SimpleInserter.cpp (modified) * src/Filling/Inserter/SimpleInserter.hpp (modified) Made Inserter::operator(), Filler::operator() return bool, used by ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [f61f61] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Filling/Inserter/Inserter.cpp (added) * src/Filling/Inserter/Inserter.hpp (modified) * src/Filling/Inserter/InserterBase.hpp (added) * src/Filling/Inserter/SimpleInserter.hpp (modified) * src/Filling/Makefile.am (modified) * src/Filling/unittests/FillerUnitTest.cpp (modified) Refactored implementation of Inserter into pimpl pattern. - this is ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [901d87] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Filling/Filler.cpp (modified) * src/Filling/Filler.hpp (modified) * src/Filling/Inserter/Inserter.hpp (added) * src/Filling/Inserter/SimpleInserter.cpp (added) * src/Filling/Inserter/SimpleInserter.hpp (added) * src/Filling/Makefile.am (modified) * src/Filling/unittests/FillerUnitTest.cpp (modified) * src/Filling/unittests/FillerUnitTest.hpp (modified) Refactored insertion of cluster into Inserter class. - this is to ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [dba7b0] * src/documentation/constructs/filling.dox (modified) Extended filling documentation for Inserter. Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [da1e92] * src/Shapes/Shape.cpp (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Shapes/unittests/stubs/ApproximateShapeAreaStub.cpp (added) * src/Shapes/unittests/stubs/ApproximateShapeVolumeStub.cpp (added) * src/unittests/Makefile.am (modified) Shape::getVolume() and ::getSurfaceArea() use Approximators if ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [4c6e70] * src/Makefile.am (modified) * src/Tesselation/ApproximateShapeArea.cpp (added) * src/Tesselation/ApproximateShapeArea.hpp (added) * src/Tesselation/ApproximateShapeVolume.cpp (added) * src/Tesselation/ApproximateShapeVolume.hpp (added) Added functors for calculating surface area and volume of a Shape. ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [595cfd] * src/Filling/Generators/NodeGenerator.cpp (added) * src/Filling/Generators/NodeGenerator.hpp (added) * src/Filling/Makefile.am (modified) Added NodeGenerator. Fri, 30 Mar 2012 09:18:25 GMT Frederik Heber [c67c65] * src/Shapes/BaseShapes.cpp (modified) * src/Shapes/BaseShapes_impl.hpp (modified) * src/Shapes/Shape.cpp (modified) * src/Shapes/Shape.hpp (modified) * src/Shapes/ShapeOps.cpp (modified) * src/Shapes/ShapeOps_impl.hpp (modified) * src/Shapes/Shape_impl.hpp (modified) Added preliminary getVolume() and getSurfaceArea() implementation to ... Fri, 30 Mar 2012 09:18:25 GMT Frederik Heber [7672551] * LinearAlgebra/src/LinearAlgebra/Line.cpp (modified) * LinearAlgebra/src/LinearAlgebra/Line.hpp (modified) * LinearAlgebra/src/LinearAlgebra/LinePoint.cpp (added) * LinearAlgebra/src/LinearAlgebra/LinePoint.hpp (added) * LinearAlgebra/src/LinearAlgebra/LineSegment.cpp (modified) * LinearAlgebra/src/LinearAlgebra/LineSegment.hpp (modified) * LinearAlgebra/src/LinearAlgebra/LineSegmentSet.cpp (modified) * LinearAlgebra/src/LinearAlgebra/LineSegmentSet.hpp (modified) * LinearAlgebra/src/LinearAlgebra/Makefile.am (modified) * LinearAlgebra/src/documentation/lines.dox (added) * LinearAlgebra/src/documentation/mainpage.dox (modified) * src/Shapes/Shape_impl.hpp (modified) Split off class definition of LinePoint from module Line.cpp - ... Fri, 30 Mar 2012 09:18:25 GMT Frederik Heber [e9ad43] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillRegularGridAction.def (modified) FillRegularGridAction now expects the filler as selected molecule, ...