# # ChangeLog for tests # # Generated by Trac 1.4.4 # Jan 8, 2025, 3:45:12 AM Mon, 25 Oct 2010 14:36:18 GMT Frederik Heber [bd2390] * src/Actions/MapOfActions.cpp (modified) * src/Actions/MapOfActions.hpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * tests/regression/Simple_configuration/2/post/test.pdb (modified) BUGFIX: new boost::filesystem led to non-parsing of files. - ... Thu, 14 Oct 2010 10:00:28 GMT Frederik Heber [7230be] * src/Actions/CommandAction/WarrantyAction.cpp (added) * src/Actions/CommandAction/WarrantyAction.def (added) * src/Actions/CommandAction/WarrantyAction.hpp (added) * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-standard_options.at (modified) Added WarrantyAction. This closed ticket #117. Sat, 28 Aug 2010 06:21:48 GMT Frederik Heber [ef3640e] * tests/regression/testsuite-filling.at (modified) TESTFIX: Filling/3 does not need MaxDistance as parameter. Sat, 28 Aug 2010 06:08:52 GMT Frederik Heber [eee966] * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (added) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def (added) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp (added) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * tests/regression/Filling/3/post/tensid.data (added) * tests/regression/Filling/3/post/test.conf (added) * tests/regression/Filling/3/post/test.xyz (added) * tests/regression/Filling/3/pre/tensid.data (added) * tests/regression/Filling/3/pre/test.conf (added) * tests/regression/Filling/3/pre/water.data (added) * tests/regression/testsuite-filling.at (modified) New Action FillVoidWithMoleculeAction. - in contrast to ... Sat, 28 Aug 2010 00:58:44 GMT Frederik Heber [1a7fd2] * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/CopyAction.cpp (added) * src/Actions/MoleculeAction/CopyAction.def (added) * src/Actions/MoleculeAction/CopyAction.hpp (added) * tests/regression/Molecules/11/post/test-copy.xyz (added) * tests/regression/Molecules/11/pre/test.xyz (added) * tests/regression/testsuite-molecules.at (modified) New Action MoleculeAction/CopyAction. Sat, 28 Aug 2010 00:57:56 GMT Frederik Heber [bb6193] * src/Parser/FormatParserStorage.cpp (modified) * src/Parser/FormatParserStorage.hpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/PdbParser.hpp (modified) * tests/regression/Simple_configuration/2/post/test.pdb (added) * tests/regression/testsuite-simple_configuration.at (modified) Added PdbParser with save capability. - load does not yet work. - ... Sat, 28 Aug 2010 00:57:56 GMT Frederik Heber [b5cf6c] * src/bondgraph.cpp (modified) * tests/regression/Molecules/2/post/test.adj (modified) BUGFIX: BondGraph::max_distance is used for LinkedCell cell length ... Sat, 28 Aug 2010 00:57:56 GMT Frederik Heber [1fd675] * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.def (added) * src/Actions/AtomAction/ChangeElementAction.hpp (modified) * src/Actions/AtomAction/Remove.def (added) * src/Actions/AtomAction/RemoveAction.cpp (modified) * src/Actions/AtomAction/RemoveAction.def (added) * src/Actions/AtomAction/RemoveAction.hpp (modified) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (modified) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.def (added) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.hpp (modified) * src/Actions/AtomAction/TranslateAction.cpp (modified) * src/Actions/AtomAction/TranslateAction.def (added) * src/Actions/AtomAction/TranslateAction.hpp (modified) * src/Actions/CommandAction/BondLengthTableAction.cpp (modified) * src/Actions/CommandAction/BondLengthTableAction.def (added) * src/Actions/CommandAction/BondLengthTableAction.hpp (modified) * src/Actions/CommandAction/ElementDbAction.cpp (modified) * src/Actions/CommandAction/ElementDbAction.def (added) * src/Actions/CommandAction/ElementDbAction.hpp (modified) * src/Actions/CommandAction/FastParsingAction.cpp (modified) * src/Actions/CommandAction/FastParsingAction.def (added) * src/Actions/CommandAction/FastParsingAction.hpp (modified) * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/CommandAction/HelpAction.def (added) * src/Actions/CommandAction/HelpAction.hpp (modified) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/CommandAction/VerboseAction.def (added) * src/Actions/CommandAction/VerboseAction.hpp (modified) * src/Actions/CommandAction/VersionAction.cpp (modified) * src/Actions/CommandAction/VersionAction.def (added) * src/Actions/CommandAction/VersionAction.hpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.def (added) * src/Actions/FragmentationAction/DepthFirstSearchAction.hpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.def (added) * src/Actions/FragmentationAction/FragmentationAction.hpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.def (added) * src/Actions/FragmentationAction/SubgraphDissectionAction.hpp (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.def (added) * src/Actions/MoleculeAction/BondFileAction.hpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.cpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.def (added) * src/Actions/MoleculeAction/ChangeNameAction.hpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.def (added) * src/Actions/MoleculeAction/FillWithMoleculeAction.hpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def (added) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def (added) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def (added) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.def (added) * src/Actions/MoleculeAction/SaveAdjacencyAction.hpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.def (added) * src/Actions/MoleculeAction/SaveBondsAction.hpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.def (added) * src/Actions/MoleculeAction/SaveTemperatureAction.hpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.def (added) * src/Actions/MoleculeAction/SuspendInWaterAction.hpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (added) * src/Actions/MoleculeAction/VerletIntegrationAction.hpp (modified) * src/Actions/ParserAction/LoadXyzAction.cpp (modified) * src/Actions/ParserAction/LoadXyzAction.def (added) * src/Actions/ParserAction/LoadXyzAction.hpp (modified) * src/Actions/ParserAction/SaveXyzAction.cpp (modified) * src/Actions/ParserAction/SaveXyzAction.def (added) * src/Actions/ParserAction/SaveXyzAction.hpp (modified) * src/Actions/SelectionAction/AllAtomsAction.cpp (modified) * src/Actions/SelectionAction/AllAtomsAction.def (added) * src/Actions/SelectionAction/AllAtomsAction.hpp (modified) * src/Actions/SelectionAction/AllAtomsInsideCuboidAction.cpp (modified) * src/Actions/SelectionAction/AllAtomsInsideCuboidAction.def (added) * src/Actions/SelectionAction/AllAtomsInsideCuboidAction.hpp (modified) * src/Actions/SelectionAction/AllAtomsInsideSphereAction.cpp (modified) * src/Actions/SelectionAction/AllAtomsInsideSphereAction.def (added) * src/Actions/SelectionAction/AllAtomsInsideSphereAction.hpp (modified) * src/Actions/SelectionAction/AllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/AllAtomsOfMoleculeAction.def (added) * src/Actions/SelectionAction/AllAtomsOfMoleculeAction.hpp (modified) * src/Actions/SelectionAction/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/AllMoleculesAction.def (added) * src/Actions/SelectionAction/AllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/AtomByElementAction.cpp (modified) * src/Actions/SelectionAction/AtomByElementAction.def (added) * src/Actions/SelectionAction/AtomByElementAction.hpp (modified) * src/Actions/SelectionAction/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/AtomByIdAction.def (added) * src/Actions/SelectionAction/AtomByIdAction.hpp (modified) * src/Actions/SelectionAction/ClearAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/ClearAllAtomsAction.def (added) * src/Actions/SelectionAction/ClearAllAtomsAction.hpp (modified) * src/Actions/SelectionAction/ClearAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/ClearAllMoleculesAction.def (added) * src/Actions/SelectionAction/ClearAllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/MoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/MoleculeByFormulaAction.def (added) * src/Actions/SelectionAction/MoleculeByFormulaAction.hpp (modified) * src/Actions/SelectionAction/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/MoleculeByIdAction.def (added) * src/Actions/SelectionAction/MoleculeByIdAction.hpp (modified) * src/Actions/SelectionAction/MoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/MoleculeOfAtomAction.def (added) * src/Actions/SelectionAction/MoleculeOfAtomAction.hpp (modified) * src/Actions/SelectionAction/NotAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/NotAllAtomsAction.def (added) * src/Actions/SelectionAction/NotAllAtomsAction.hpp (modified) * src/Actions/SelectionAction/NotAllAtomsInsideCuboidAction.cpp (modified) * src/Actions/SelectionAction/NotAllAtomsInsideCuboidAction.def (added) * src/Actions/SelectionAction/NotAllAtomsInsideCuboidAction.hpp (modified) * src/Actions/SelectionAction/NotAllAtomsInsideSphereAction.cpp (modified) * src/Actions/SelectionAction/NotAllAtomsInsideSphereAction.def (added) * src/Actions/SelectionAction/NotAllAtomsInsideSphereAction.hpp (modified) * src/Actions/SelectionAction/NotAllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/NotAllAtomsOfMoleculeAction.def (added) * src/Actions/SelectionAction/NotAllAtomsOfMoleculeAction.hpp (modified) * src/Actions/SelectionAction/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/NotAllMoleculesAction.def (added) * src/Actions/SelectionAction/NotAllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/NotAtomByElementAction.cpp (modified) * src/Actions/SelectionAction/NotAtomByElementAction.def (added) * src/Actions/SelectionAction/NotAtomByElementAction.hpp (modified) * src/Actions/SelectionAction/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/NotAtomByIdAction.def (added) * src/Actions/SelectionAction/NotAtomByIdAction.hpp (modified) * src/Actions/SelectionAction/NotMoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/NotMoleculeByFormulaAction.def (added) * src/Actions/SelectionAction/NotMoleculeByFormulaAction.hpp (modified) * src/Actions/SelectionAction/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/NotMoleculeByIdAction.def (added) * src/Actions/SelectionAction/NotMoleculeByIdAction.hpp (modified) * src/Actions/SelectionAction/NotMoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/NotMoleculeOfAtomAction.def (added) * src/Actions/SelectionAction/NotMoleculeOfAtomAction.hpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.def (added) * src/Actions/TesselationAction/ConvexEnvelopeAction.hpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.def (added) * src/Actions/TesselationAction/NonConvexEnvelopeAction.hpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.def (added) * src/Actions/WorldAction/AddEmptyBoundaryAction.hpp (modified) * src/Actions/WorldAction/BoundInBoxAction.cpp (modified) * src/Actions/WorldAction/BoundInBoxAction.def (added) * src/Actions/WorldAction/BoundInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.def (added) * src/Actions/WorldAction/CenterInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.def (added) * src/Actions/WorldAction/CenterOnEdgeAction.hpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.def (added) * src/Actions/WorldAction/ChangeBoxAction.hpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/InputAction.def (added) * src/Actions/WorldAction/InputAction.hpp (modified) * src/Actions/WorldAction/OutputAction.cpp (modified) * src/Actions/WorldAction/OutputAction.def (added) * src/Actions/WorldAction/OutputAction.hpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.def (added) * src/Actions/WorldAction/RepeatBoxAction.hpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.def (added) * src/Actions/WorldAction/ScaleBoxAction.hpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.def (added) * src/Actions/WorldAction/SetDefaultNameAction.hpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.def (added) * src/Actions/WorldAction/SetGaussianBasisAction.hpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.def (added) * src/Actions/WorldAction/SetOutputFormatsAction.hpp (modified) * src/Actions/createCpp.sh (added) * src/Actions/createHeader.sh (added) * src/Actions/createdef.sh (added) * tests/regression/testsuite-simple_configuration.at (modified) All Actions are converted to the new macro framework. - included ... Wed, 18 Aug 2010 16:10:07 GMT Frederik Heber [2f6f51] * tests/regression/molecuilder.in (modified) Enabled XML file of valgrind errors, can be viewed with memcheckview. Tue, 17 Aug 2010 17:16:34 GMT Frederik Heber [490038] * configure.ac (modified) * src/builder.cpp (modified) * test_all.sh (modified) * tests/regression/Makefile.am (modified) * tests/regression/atlocal.in (modified) * tests/regression/molecuilder.in (modified) added --with-valgrind switch to configure script. - if given, we ... Tue, 17 Aug 2010 12:28:29 GMT Ralf Wildenhues [f30490] * configure.ac (modified) * tests/regression/testsuite.at (modified) Enable colored testsuite output if available. * configure.ac: ... Thu, 12 Aug 2010 16:34:46 GMT Frederik Heber [faa1c9] * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * tests/regression/testsuite-analysis.at (modified) * tests/regression/testsuite-graph.at (modified) BUGFIX: SubgraphDissectionAction() does not copy system anymore, has ... Tue, 10 Aug 2010 12:44:56 GMT Frederik Heber [7aa3cf] * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * tests/regression/testsuite-standard_options.at (modified) Added undo/redo test for Standard_options/7 (SetDefaultNameAction). Tue, 10 Aug 2010 12:40:42 GMT Frederik Heber [7e37a3] * src/Actions/CmdAction/FastParsingAction.cpp (modified) * tests/regression/testsuite-standard_options.at (modified) Added undo/redo test to Standard_configuration/6 (FastParsingAction). Tue, 10 Aug 2010 12:34:10 GMT Frederik Heber [92c52f] * src/Actions/CmdAction/VerboseAction.cpp (modified) * src/Helpers/Log.cpp (modified) * src/Helpers/Log.hpp (modified) * src/Helpers/errorlogger.cpp (modified) * src/Helpers/errorlogger.hpp (modified) * src/Helpers/logger.cpp (modified) * src/Helpers/logger.hpp (modified) * tests/regression/testsuite-standard_options.at (modified) Added undo/redo test to standard_options/1 (VerboseAction). - added ... Tue, 10 Aug 2010 12:09:07 GMT Frederik Heber [784708] * tests/regression/testsuite-simple_configuration.at (modified) Added undo/redo test to Simple_configuration/8 (remove sphere/cuboid ... Tue, 10 Aug 2010 12:00:51 GMT Frederik Heber [ea2830] * src/Actions/AtomAction/AddAction.cpp (modified) * tests/regression/Simple_configuration/3/post/empty.conf (added) * tests/regression/testsuite-simple_configuration.at (modified) Added Undo/Redo capability to AddAction. - added test for undo/redo ... Tue, 10 Aug 2010 11:44:37 GMT Frederik Heber [f8456c] * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * tests/regression/testsuite-simple_configuration.at (modified) Added Undo/Redo capability to ChangeElement. - added test for ... Tue, 10 Aug 2010 11:31:36 GMT Frederik Heber [e41c48] * src/Actions/AtomAction/RemoveAction.cpp (modified) * src/AtomicInfo.cpp (added) * src/AtomicInfo.hpp (added) * src/Makefile.am (modified) * src/atom.cpp (modified) * src/atom.hpp (modified) * tests/regression/Simple_configuration/5/pre/test.conf (modified) * tests/regression/testsuite-simple_configuration.at (modified) RemoveAction has Undo/Redo capability. - FIX: atom::getMolecule() ... Mon, 09 Aug 2010 17:57:50 GMT Frederik Heber [1cc87e] * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/SelectionAction/AllAtomsInsideCuboidAction.cpp (added) * src/Actions/SelectionAction/AllAtomsInsideCuboidAction.hpp (added) * src/Actions/SelectionAction/AllAtomsInsideSphereAction.cpp (added) * src/Actions/SelectionAction/AllAtomsInsideSphereAction.hpp (added) * src/Actions/SelectionAction/NotAllAtomsInsideCuboidAction.cpp (added) * src/Actions/SelectionAction/NotAllAtomsInsideCuboidAction.hpp (added) * src/Actions/SelectionAction/NotAllAtomsInsideSphereAction.cpp (added) * src/Actions/SelectionAction/NotAllAtomsInsideSphereAction.hpp (added) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (deleted) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.hpp (deleted) * src/Makefile.am (modified) * tests/regression/Simple_configuration/8/post/test-cuboid.xyz-sorted (added) * tests/regression/Simple_configuration/8/post/test-sphere.xyz-sorted (moved) * tests/regression/Simple_configuration/8/post/test-withoutcuboid.xyz-sorted (added) * tests/regression/Simple_configuration/8/post/test-withoutsphere.xyz-sorted (added) * tests/regression/Simple_configuration/8/post/test.xyz-sorted (modified) * tests/regression/Simple_configuration/8/pre/test.conf (deleted) * tests/regression/Simple_configuration/8/pre/test.xyz (added) * tests/regression/testsuite-simple_configuration.at (modified) Added select-atoms-inside-sphere/cuboid and unselect-.. - new ... Mon, 09 Aug 2010 16:07:47 GMT Frederik Heber [446bc1] * src/Actions/ActionHistory.cpp (modified) * src/Actions/ActionHistory.hpp (modified) * src/Actions/MapOfActions.cpp (modified) * tests/regression/Simple_configuration/9/post/test-shifted.xyz (added) * tests/regression/Simple_configuration/9/post/test.xyz (added) * tests/regression/Simple_configuration/9/pre/test.xyz (added) * tests/regression/testsuite-simple_configuration.at (modified) Added Undo/Redo actions to MapOfActions. - ActionHistory:UndoAction ... Mon, 09 Aug 2010 15:03:05 GMT Frederik Heber [22c44bf] * src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (added) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.hpp (moved) * src/Actions/AtomAction/TranslateAction.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/RotateAroundOriginByAngleAction.cpp (deleted) * tests/regression/testsuite-molecules.at (modified) Changed RotateAroundOriginByAngleAction from acting on molecules to ... Mon, 09 Aug 2010 14:13:27 GMT Frederik Heber [34c338] * src/Actions/AtomAction/TranslateAction.cpp (added) * src/Actions/AtomAction/TranslateAction.hpp (moved) * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (deleted) * tests/regression/testsuite-molecules.at (modified) Changed TranslateAction from acting on molecules to acting on ... Sat, 07 Aug 2010 15:05:07 GMT Frederik Heber [458447] * tests/regression/Makefile.am (modified) Little hack (thanks Ralf!) allows for parallel execution of ... Sat, 07 Aug 2010 14:44:24 GMT Frederik Heber [97b825] * src/BoundaryLineSet.cpp (modified) * src/BoundaryPointSet.cpp (modified) * src/CandidateForTesselation.cpp (modified) * src/ConfigFileBuffer.cpp (modified) * src/Helpers/Info.cpp (modified) * src/Helpers/errorlogger.cpp (modified) * src/Helpers/logger.cpp (modified) * src/Parser/ChangeTracker.cpp (modified) * src/Parser/FormatParser.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PcpParser.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/XyzParser.cpp (modified) * src/ThermoStatContainer.cpp (modified) * src/UIElements/Menu/DisplayMenuItem.cpp (modified) * src/UIElements/Menu/MenuItem.cpp (modified) * src/UIElements/Menu/SeperatorItem.cpp (modified) * src/UIElements/Menu/SubMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu.cpp (modified) * src/UIElements/QT4/QTUIFactory.cpp (modified) * src/UIElements/Views/MethodStringView.cpp (modified) * src/UIElements/Views/StreamStringView.cpp (modified) * src/atom.cpp (modified) * src/atom_atominfo.cpp (modified) * src/atom_bondedparticleinfo.cpp (modified) * src/atom_graphnodeinfo.cpp (modified) * src/atom_particleinfo.cpp (modified) * src/atom_trajectoryparticleinfo.cpp (modified) * src/bond.cpp (modified) * src/bondgraph.cpp (modified) * src/config.cpp (modified) * src/linkedcell.cpp (modified) * src/moleculelist.cpp (modified) * src/parser.cpp (modified) * src/tesselation.cpp (modified) * tests/regression/Makefile.am (modified) Shortened constructors [Meyers, "Effective C++" item 12] - also ... Fri, 06 Aug 2010 17:13:53 GMT Frederik Heber [8d6d31] * tests/Tesselations/defs.in (modified) Merge branch 'FixTesselationXyzParser' into stable Fri, 06 Aug 2010 17:12:54 GMT Frederik Heber [1bab08] * tests/Tesselations/defs.in (modified) Tesselations now work directly on the xyz file and don't parse them ... Fri, 06 Aug 2010 16:56:59 GMT Frederik Heber [327364] * tests/regression/Molecules/8/post/test-rotated-xYz20.xyz (added) * tests/regression/Molecules/8/post/test-rotated-z180.xyz (added) * tests/regression/Molecules/8/post/test-rotated-z360.xyz (added) * tests/regression/Molecules/8/post/test-rotated-z90.xyz (added) * tests/regression/Molecules/8/pre/test-rotated-xYz20.xyz (added) * tests/regression/Molecules/8/pre/test-rotated-z180.xyz (added) * tests/regression/Molecules/8/pre/test-rotated-z360.xyz (added) * tests/regression/Molecules/8/pre/test-rotated-z90.xyz (added) * tests/regression/Molecules/8/pre/test.conf (deleted) * tests/regression/testsuite-molecules.at (modified) Rotate to PAS is fixed. - was marked BROKEN before in test case, is ... Fri, 06 Aug 2010 16:49:14 GMT Frederik Heber [31db5b] * tests/regression/Molecules/10/post/test-rotated-xYz20.xyz (added) * tests/regression/Molecules/10/post/test-rotated-z180.xyz (added) * tests/regression/Molecules/10/post/test-rotated-z360.xyz (added) * tests/regression/Molecules/10/post/test-rotated-z90.xyz (added) * tests/regression/Molecules/10/pre/test.xyz (added) * tests/regression/Molecules/9/post/test-rotated-xYz20.xyz (added) * tests/regression/Molecules/9/post/test-rotated-z180.xyz (added) * tests/regression/Molecules/9/post/test-rotated-z360.xyz (added) * tests/regression/Molecules/9/post/test-rotated-z90.xyz (added) * tests/regression/Molecules/9/pre/test.xyz (added) * tests/regression/testsuite-molecules.at (modified) Added test cases for Actions rotate-origin and rotate-self. Fri, 06 Aug 2010 13:32:00 GMT Frederik Heber [6e5084] * src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp (modified) * src/Makefile.am (modified) * src/boundary.cpp (modified) * src/molecule.hpp (modified) * src/molecule_geometry.cpp (modified) * tests/regression/testsuite-molecules.at (modified) Fixed PrincipalAxisSystemAction. - ... Thu, 05 Aug 2010 20:07:32 GMT Frederik Heber [6d587e] * tests/Tesselations/Makefile.am (modified) TEST: Removed heptan from Tesselations testsuite due to instability ... Sun, 25 Jul 2010 22:01:08 GMT Frederik Heber [a8a010] * tests/Tesselations/defs.in (modified) * tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat (modified) TESTFIX: tests/Tesselations needed --select-molecule-by-id and ... Sun, 25 Jul 2010 21:43:56 GMT Frederik Heber [e65de8] * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/analysis_correlation.cpp (modified) * src/analysis_correlation.hpp (modified) * src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * src/unittests/AnalysisCorrelationToPointUnitTest.hpp (modified) * src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp (modified) * src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * src/unittests/AnalysisPairCorrelationUnitTest.hpp (modified) * tests/regression/testsuite-analysis.at (modified) Fixed all correlations for new selected sets of molecules. - ... Sun, 25 Jul 2010 19:41:08 GMT Frederik Heber [8d4aa1] * tests/regression/testsuite-filling.at (modified) TESTFIX: Filling/2 needed replacement of option --molecule-by-id by ... Sun, 25 Jul 2010 19:39:22 GMT Frederik Heber [1d9b7d2] * src/Actions/MapOfActions.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * tests/regression/testsuite-tesselation.at (modified) TESTFIX: Tesselation/* all needed replacement of option --molecule- ... Sun, 25 Jul 2010 19:34:09 GMT Frederik Heber [898e0a] * tests/regression/testsuite-fragmentation.at (modified) TESTFIX: Fragmentation/* all needed replacement of option --molecule- ... Sun, 25 Jul 2010 19:29:18 GMT Frederik Heber [5b5c4d] * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * tests/regression/testsuite-molecules.at (modified) TESTFIX: Molecules/* all needed replacement of option --molecule-by- ... Sun, 25 Jul 2010 19:12:45 GMT Frederik Heber [120088] * src/Actions/MapOfActions.cpp (modified) * tests/regression/testsuite-simple_configuration.at (modified) TESTFIX: Simple_configuration/5 needs select-atom-by-id in front of ... Sun, 25 Jul 2010 19:10:44 GMT Frederik Heber [023971] * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * tests/regression/testsuite-simple_configuration.at (modified) TESTFIX: Simple_configuration/4 now needs select-atom-by-id in front. Sun, 25 Jul 2010 18:17:35 GMT Frederik Heber [33b750] * tests/regression/Simple_configuration/3/post/test2.conf (deleted) * tests/regression/Simple_configuration/3/post/test2.in (deleted) * tests/regression/Simple_configuration/3/post/test2.xyz (deleted) * tests/regression/testsuite-simple_configuration.at (modified) TESTFIX: Simple_configuration/3 now discards vector 0,0,-1 being ... Tue, 20 Jul 2010 13:01:11 GMT Frederik Heber [be97a8] * src/Actions/ActionRegistry.hpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomsCalculation_impl.hpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Box.cpp (added) * src/Box.hpp (added) * src/ConfigFileBuffer.cpp (modified) * src/ConfigFileBuffer.hpp (modified) * src/Descriptors/AtomDescriptor.cpp (modified) * src/Descriptors/AtomDescriptor_impl.hpp (modified) * src/Descriptors/AtomIdDescriptor.cpp (modified) * src/Descriptors/AtomSelectionDescriptor.cpp (added) * src/Descriptors/AtomSelectionDescriptor.hpp (added) * src/Descriptors/AtomSelectionDescriptor_impl.hpp (added) * src/Descriptors/MoleculeDescriptor.cpp (modified) * src/Descriptors/MoleculeDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeIdDescriptor.cpp (modified) * src/Descriptors/MoleculeSelectionDescriptor.cpp (added) * src/Descriptors/MoleculeSelectionDescriptor.hpp (added) * src/Descriptors/MoleculeSelectionDescriptor_impl.hpp (added) * src/Exceptions/CustomException.cpp (modified) * src/Exceptions/CustomException.hpp (modified) * src/Exceptions/NotInvertibleException.cpp (added) * src/Exceptions/NotInvertibleException.hpp (added) * src/Helpers/Assert.hpp (modified) * src/Helpers/MemDebug.cpp (modified) * src/Helpers/MemDebug.hpp (modified) * src/Line.cpp (modified) * src/Line.hpp (modified) * src/Makefile.am (modified) * src/Matrix.cpp (added) * src/Matrix.hpp (added) * src/MatrixContent.hpp (added) * src/Parser/MpqcParser.hpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PcpParser.hpp (modified) * src/Patterns/Cacheable.hpp (modified) * src/Patterns/ObservedContainer.hpp (added) * src/Patterns/ObservedContainer_impl.hpp (added) * src/Patterns/ObservedIterator.hpp (modified) * src/Patterns/Observer.hpp (modified) * src/Plane.hpp (modified) * src/Shapes/BaseShapes.cpp (added) * src/Shapes/BaseShapes.hpp (added) * src/Shapes/BaseShapes_impl.hpp (added) * src/Shapes/Shape.cpp (added) * src/Shapes/Shape.hpp (added) * src/Shapes/ShapeOps.cpp (added) * src/Shapes/ShapeOps.hpp (added) * src/Shapes/ShapeOps_impl.hpp (added) * src/Shapes/Shape_impl.hpp (added) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/QT4/QTDialog.cpp (modified) * src/UIElements/QT4/QTDialog.hpp (modified) * src/UIElements/QT4/QTMainWindow.cpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * src/UIElements/TextUI/TextWindow.hpp (modified) * src/UIElements/Views/StreamStringView.hpp (modified) * src/VectorContent.hpp (added) * src/VectorSet.cpp (deleted) * src/VectorSet.hpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/analysis_bonds.cpp (modified) * src/analysis_correlation.cpp (modified) * src/analysis_correlation.hpp (modified) * src/analyzer.cpp (modified) * src/atom.cpp (modified) * src/atom.hpp (modified) * src/atom_graphnodeinfo.cpp (modified) * src/atom_particleinfo.cpp (modified) * src/atom_particleinfo.hpp (modified) * src/atom_trajectoryparticle.hpp (modified) * src/bond.cpp (modified) * src/bondgraph.cpp (modified) * src/bondgraph.hpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/datacreator.cpp (modified) * src/datacreator.hpp (modified) * src/defs.hpp (modified) * src/element.hpp (modified) * src/ellipsoid.cpp (modified) * src/errorlogger.cpp (modified) * src/errorlogger.hpp (modified) * src/graph.cpp (modified) * src/graph.hpp (modified) * src/gslvector.cpp (modified) * src/gslvector.hpp (modified) * src/helpers.cpp (modified) * src/helpers.hpp (modified) * src/joiner.cpp (modified) * src/linkedcell.cpp (modified) * src/logger.cpp (modified) * src/logger.hpp (modified) * src/memoryallocator.cpp (deleted) * src/memoryallocator.hpp (deleted) * src/memoryusageobserver.cpp (deleted) * src/memoryusageobserver.hpp (deleted) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_dynamics.cpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_geometry.cpp (modified) * src/molecule_graph.cpp (modified) * src/molecule_pointcloud.cpp (modified) * src/moleculelist.cpp (modified) * src/parser.cpp (modified) * src/periodentafel.hpp (modified) * src/stackclass.hpp (modified) * src/tesselation.cpp (modified) * src/tesselationhelpers.cpp (modified) * src/tesselationhelpers.hpp (modified) * src/triangleintersectionlist.cpp (modified) * src/unittests/ActOnAllUnitTest.cpp (modified) * src/unittests/LineUnittest.cpp (modified) * src/unittests/LineUnittest.hpp (modified) * src/unittests/Makefile.am (modified) * src/unittests/MatrixUnittest.cpp (added) * src/unittests/MatrixUnittest.hpp (added) * src/unittests/ObserverTest.cpp (modified) * src/unittests/ObserverTest.hpp (modified) * src/unittests/PlaneUnittest.cpp (modified) * src/unittests/ShapeUnittest.cpp (added) * src/unittests/ShapeUnittest.hpp (added) * src/unittests/linearsystemofequationsunittest.cpp (modified) * src/unittests/tesselation_insideoutsideunittest.cpp (modified) * src/unittests/vectorunittest.cpp (modified) * src/unittests/vectorunittest.hpp (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) * src/vector_ops.cpp (modified) * src/verbose.cpp (modified) * src/verbose.hpp (modified) * test_all.sh (modified) * tests/Tesselations/defs.in (modified) * tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat (modified) * tests/regression/Domain/4/post/test.conf (modified) * tests/regression/testsuite-analysis.at (modified) Merge branch 'StructureRefactoring' into stable Conflicts: ... Wed, 07 Jul 2010 16:08:32 GMT Tillmann Crueger [4e10f5] * COPYING (added) * INSTALL (added) * README (modified) * config/config.guess (added) * config/config.sub (added) * config/depcomp (added) * config/install-sh (added) * config/missing (added) * configure.ac (modified) * m4/ax_lang_compiler_ms.m4 (added) * m4/cppunit.m4 (added) * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MapOfActions.hpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/OutputAction.cpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.cpp (added) * src/Actions/WorldAction/SetOutputFormatsAction.hpp (added) * src/CommandLineParser.cpp (modified) * src/Legacy/oldmenu.cpp (modified) * src/Makefile.am (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/QT4/QTDialog.cpp (modified) * src/UIElements/QT4/QTDialog.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/linkedcell.cpp (modified) * src/molecule.hpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_geometry.cpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * src/tesselation.cpp (modified) * src/tesselationhelpers.cpp (modified) * src/triangleintersectionlist.cpp (modified) * tests/Tesselations/defs.in (modified) * tests/regression/testsuite-analysis.at (modified) * tests/regression/testsuite-domain.at (modified) * tests/regression/testsuite-filling.at (modified) * tests/regression/testsuite-fragmentation.at (modified) * tests/regression/testsuite-graph.at (modified) * tests/regression/testsuite-molecules.at (modified) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite-specifics.at (modified) * tests/regression/testsuite-standard_options.at (modified) * tests/regression/testsuite-tesselation.at (modified) Merge branch 'stable' into StructureRefactoring Conflicts: ... Wed, 07 Jul 2010 11:53:05 GMT Frederik Heber [86cff86] * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Parser/FormatParserStorage.cpp (modified) * src/Parser/FormatParserStorage.hpp (modified) * src/Parser/XyzParser.cpp (modified) * src/unittests/ParserUnitTest.cpp (modified) * tests/regression/Domain/6/post/test-x.xyz (moved) * tests/regression/Domain/6/post/test-y.xyz (moved) * tests/regression/Domain/6/post/test-z.xyz (moved) * tests/regression/Domain/6/post/test.xyz (moved) * tests/regression/Fragmentation/2/post/BondFragment0.xyz (moved) * tests/regression/Fragmentation/2/post/BondFragment1.xyz (moved) * tests/regression/Fragmentation/2/post/BondFragment2.xyz (moved) * tests/regression/Fragmentation/2/post/BondFragment3.xyz (moved) * tests/regression/Fragmentation/2/post/BondFragment4.xyz (moved) * tests/regression/Molecules/6/post/test2.conf (moved) * tests/regression/Molecules/6/pre/test2.conf (added) * tests/regression/Simple_configuration/2/post/test.in (moved) * tests/regression/Simple_configuration/2/post/test.xyz (moved) * tests/regression/Simple_configuration/3/post/test.in (moved) * tests/regression/Simple_configuration/3/post/test.xyz (moved) * tests/regression/Simple_configuration/3/post/test2.conf (moved) * tests/regression/Simple_configuration/3/post/test2.in (added) * tests/regression/Simple_configuration/3/post/test2.xyz (added) * tests/regression/Simple_configuration/4/post/test.conf.xyz (deleted) * tests/regression/Simple_configuration/4/post/test.xyz (added) * tests/regression/Simple_configuration/4/pre/test.xyz (added) * tests/regression/Simple_configuration/5/post/test.in (moved) * tests/regression/Simple_configuration/5/post/test.xyz (moved) * tests/regression/Simple_configuration/8/post/test.xyz (moved) * tests/regression/Simple_configuration/8/post/test.xyz-sorted (added) * tests/regression/testsuite-domain.at (modified) * tests/regression/testsuite-simple_configuration.at (modified) InputAction now parses all possible formats, not only pcp. - new ... Wed, 07 Jul 2010 08:35:30 GMT Frederik Heber [192f6e] * src/CommandLineParser.cpp (modified) * tests/regression/testsuite-analysis.at (modified) * tests/regression/testsuite-domain.at (modified) * tests/regression/testsuite-filling.at (modified) * tests/regression/testsuite-fragmentation.at (modified) * tests/regression/testsuite-graph.at (modified) * tests/regression/testsuite-molecules.at (modified) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite-specifics.at (modified) * tests/regression/testsuite-standard_options.at (modified) * tests/regression/testsuite-tesselation.at (modified) FIX: Removed positional action "input". - BUG: This caused that ... Tue, 06 Jul 2010 15:50:04 GMT Frederik Heber [b540f3] * src/Actions/MapOfActions.cpp (modified) * tests/regression/testsuite-analysis.at (modified) * tests/regression/testsuite-domain.at (modified) * tests/regression/testsuite-filling.at (modified) * tests/regression/testsuite-molecules.at (modified) * tests/regression/testsuite-simple_configuration.at (modified) changed validate() for VectorValue, parsing not 10. 10. 10. but "10., ... Mon, 05 Jul 2010 17:36:30 GMT Frederik Heber [f2e502] * tests/Tesselations/defs.in (modified) FIX: still wrong path given for tests/Tesselations/defs.in Mon, 05 Jul 2010 17:23:47 GMT Frederik Heber [42c6483] * tests/Tesselations/defs.in (modified) BUGFIX: wrong absolute path was given instead of @srcdir@ in ... Fri, 02 Jul 2010 13:44:23 GMT Frederik Heber [b9c847] * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.cpp (added) * src/Actions/WorldAction/SetOutputFormatsAction.hpp (added) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/World.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-domain.at (modified) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite-tesselation.at (modified) New SetOutputFormatsAction introduced. Fixes: - World::setDomain() ... Fri, 02 Jul 2010 09:51:01 GMT Tillmann Crueger [5ec8e3] * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Box.cpp (added) * src/Box.hpp (added) * src/Exceptions/NotInvertibleException.cpp (added) * src/Exceptions/NotInvertibleException.hpp (added) * src/Line.cpp (modified) * src/Line.hpp (modified) * src/Makefile.am (modified) * src/Matrix.cpp (added) * src/Matrix.hpp (added) * src/Parser/PcpParser.cpp (modified) * src/Shapes/BaseShapes.cpp (added) * src/Shapes/BaseShapes.hpp (added) * src/Shapes/BaseShapes_impl.hpp (added) * src/Shapes/Shape.cpp (added) * src/Shapes/Shape.hpp (added) * src/Shapes/ShapeOps.cpp (added) * src/Shapes/ShapeOps.hpp (added) * src/Shapes/ShapeOps_impl.hpp (added) * src/Shapes/Shape_impl.hpp (added) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/QT4/QTDialog.cpp (modified) * src/UIElements/QT4/QTDialog.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * src/VectorSet.hpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/analysis_correlation.cpp (modified) * src/atom.cpp (modified) * src/atom.hpp (modified) * src/boundary.cpp (modified) * src/config.cpp (modified) * src/ellipsoid.cpp (modified) * src/helpers.cpp (modified) * src/helpers.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_geometry.cpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * src/unittests/LineUnittest.cpp (modified) * src/unittests/LineUnittest.hpp (modified) * src/unittests/Makefile.am (modified) * src/unittests/PlaneUnittest.cpp (modified) * src/unittests/ShapeUnittest.cpp (added) * src/unittests/ShapeUnittest.hpp (added) * src/unittests/linearsystemofequationsunittest.cpp (modified) * src/unittests/vectorunittest.cpp (modified) * src/unittests/vectorunittest.hpp (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) * src/vector_ops.cpp (modified) * tests/regression/Domain/4/post/test.conf (modified) Merge branch 'VectorRefactoring' into StructureRefactoring ... Wed, 30 Jun 2010 13:57:31 GMT Tillmann Crueger [4907a3] * tests/regression/Domain/4/post/test.conf (modified) TESTFIX: Repaired regression test that tried to produce a non- ... Tue, 29 Jun 2010 15:37:58 GMT Frederik Heber [8e0c63] * src/parser.cpp (modified) * tests/regression/testsuite-molecules.at (modified) MEMFIX: MatrixContainer::MatrixContainer() made some initial ... Mon, 28 Jun 2010 15:38:05 GMT Frederik Heber [bdb143] * src/Legacy/oldmenu.cpp (modified) * src/analysis_bonds.cpp (modified) * src/analysis_bonds.hpp (modified) * src/boundary.cpp (modified) * src/builder.cpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) * src/tesselationhelpers.cpp (modified) * src/tesselationhelpers.hpp (modified) * src/unittests/CountBondsUnitTest.cpp (modified) * src/unittests/TestRunnerMain.cpp (modified) * src/unittests/UnitTestMain.cpp (modified) * tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat (modified) * tests/Tesselations/heptan/2.5/NonConvexEnvelope-heptan.dat (modified) * tests/Tesselations/heptan/2/NonConvexEnvelope-heptan.dat (modified) * tests/Tesselations/heptan/25/NonConvexEnvelope-heptan.dat (modified) * tests/Tesselations/heptan/3.5/NonConvexEnvelope-heptan.dat (modified) * tests/Tesselations/heptan/3/NonConvexEnvelope-heptan.dat (modified) * tests/Tesselations/heptan/4/NonConvexEnvelope-heptan.dat (modified) * tests/regression/Tesselation/1/post/NonConvexEnvelope.dat (modified) * tests/regression/Tesselation/2/post/ConvexEnvelope.dat (modified) * tests/regression/Tesselation/2/post/NonConvexEnvelope.dat (modified) * tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (modified) Merge branch 'StructureRefactoring' into stable Conflicts: ... Sun, 27 Jun 2010 00:52:31 GMT Frederik Heber [b2531f] * src/Actions/MapOfActions.cpp (modified) * src/Actions/MapOfActions.hpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/UIElements/QT4/QTMainWindow.cpp (modified) * src/UIElements/QT4/QTMainWindow.hpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) * tests/regression/testsuite-filling.at (modified) * tests/regression/testsuite-molecules.at (modified) Introduced a MenuBar and Menus to the QT interface. - new map ... Fri, 25 Jun 2010 08:11:20 GMT Frederik Heber [4f7f34e] * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (added) * src/Actions/WorldAction/InputAction.hpp (added) * src/Actions/WorldAction/OutputAction.cpp (added) * src/Actions/WorldAction/OutputAction.hpp (added) * src/CommandLineParser.cpp (modified) * src/Makefile.am (modified) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite-standard_options.at (modified) ParseCommandLineOptions() is not used anymore. - new Actions ... Wed, 23 Jun 2010 15:52:50 GMT Frederik Heber [35b698] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Legacy/oldmenu.cpp (modified) * src/Makefile.am (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PcpParser.hpp (modified) * src/World.cpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/config.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_dynamics.cpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * src/unittests/Makefile.am (modified) * tests/regression/Domain/6/post/test-x.conf.xyz (modified) * tests/regression/Domain/6/post/test-y.conf.xyz (modified) * tests/regression/Domain/6/post/test-z.conf.xyz (modified) * tests/regression/Domain/6/post/test.conf.xyz (modified) * tests/regression/Filling/1/post/test.conf (modified) * tests/regression/Simple_configuration/2/post/test.conf.xyz (modified) * tests/regression/Simple_configuration/3/post/test.conf.xyz (modified) * tests/regression/Simple_configuration/4/post/test.conf (modified) * tests/regression/Simple_configuration/4/post/test.conf.xyz (modified) * tests/regression/Simple_configuration/5/post/test.conf (modified) * tests/regression/Simple_configuration/8/post/test.conf.xyz (modified) * tests/regression/testsuite-fragmentation.at (modified) BIG CHANGE: config::load and config::save in ... Sat, 19 Jun 2010 15:54:47 GMT Frederik Heber [274d45] * src/Hbondangle.db (modified) * src/Hbonddistance.db (modified) * src/config.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_pointcloud.cpp (modified) * src/moleculelist.cpp (modified) * src/orbitals.db (modified) * src/periodentafel.cpp (modified) * src/valence.db (modified) * tests/regression/Domain/2/post/test.conf (modified) * tests/regression/Domain/3/post/test.conf (modified) * tests/regression/Domain/4/post/test.conf (modified) * tests/regression/Domain/5/post/test.conf (modified) * tests/regression/Filling/1/post/test.conf (modified) * tests/regression/Filling/1/pre/test.conf (modified) * tests/regression/Molecules/6/post/test.conf (modified) * tests/regression/Molecules/6/pre/test.conf (modified) * tests/regression/Molecules/7/post/test.conf (modified) * tests/regression/Molecules/7/pre/test.conf (modified) * tests/regression/Simple_configuration/2/post/test.conf (modified) * tests/regression/Simple_configuration/3/post/test.conf (modified) * tests/regression/Simple_configuration/4/post/test.conf (modified) * tests/regression/Simple_configuration/5/post/test.conf (modified) * tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (modified) * tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (modified) * tests/regression/testsuite-tesselation.at (modified) FIX: Atoms were stored not in the sequence they were loaded. 1. The ... Sat, 12 Jun 2010 10:34:14 GMT Frederik Heber [980dd6] * src/Actions/MapOfActions.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/builder.cpp (modified) * tests/Tesselations/defs.in (modified) * tests/regression/testsuite-tesselation.at (modified) Case 'N' is now handled by CommandLineUI. - TESTFIX: Tesselation/1 ... Fri, 11 Jun 2010 19:22:37 GMT Frederik Heber [f6bd32] * src/Actions/MapOfActions.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-tesselation.at (modified) Case 'o' is now handled by CommandLineUI. - As of now, multiple ... Fri, 11 Jun 2010 15:52:44 GMT Frederik Heber [a307af] * src/Actions/MapOfActions.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-molecules.at (modified) Case 'S' is now handled by CommandLineUI. Fri, 11 Jun 2010 15:48:32 GMT Frederik Heber [a02462] * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-molecules.at (modified) Case 'L' is now handled by CommandLineUI. Fri, 11 Jun 2010 15:27:20 GMT Frederik Heber [aacce8] * src/Actions/MapOfActions.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-molecules.at (modified) Case 'P' is now handled by CommandLineUI. - TESTFIX: ... Fri, 11 Jun 2010 15:21:51 GMT Frederik Heber [77b2d7] * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-molecules.at (modified) Cases 't' and 'T' are now handled by CommandLineUI. - TESTFIX: both ... Fri, 11 Jun 2010 15:07:11 GMT Frederik Heber [e2b47c] * src/Actions/MapOfActions.cpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-simple_configuration.at (modified) Case 'R' is now handled by CommandLineUI. - again, for each atom to ... Fri, 11 Jun 2010 14:38:34 GMT Frederik Heber [f4bd01] * src/Actions/MapOfActions.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-molecules.at (modified) Case 'A' is now handled by CommandLineUI. - TESTFIX: ... Fri, 11 Jun 2010 14:20:11 GMT Frederik Heber [77de81] * src/Actions/MapOfActions.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-molecules.at (modified) Cases 'J' and 'j' are now handled by CommandLineUI. - TESTFIX: ... Fri, 11 Jun 2010 12:20:08 GMT Frederik Heber [54b953] * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-simple_configuration.at (modified) Case 'E' is now handled by CommandLineUI. - TESTFIX: --element is ... Fri, 11 Jun 2010 12:19:50 GMT Frederik Heber [f0a3ec] * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-simple_configuration.at (modified) Case 'a' is now handled by CommandLineUI. - NOTE: atom has still to ... Fri, 11 Jun 2010 12:19:18 GMT Frederik Heber [f821d6] * src/Actions/MapOfActions.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-standard_options.at (modified) Case 'n' is now handled by CommandLineUI. - TESTFIX: fastparsing ... Fri, 11 Jun 2010 10:44:46 GMT Frederik Heber [48c338] * tests/regression/testsuite-fragmentation.at (modified) Merge branch 'FixTestSuiteMaxOrderFail2' into stable Fri, 11 Jun 2010 10:43:16 GMT Frederik Heber [0bcd11] * tests/regression/testsuite-fragmentation.at (modified) TESTFIX: Deactivated check of return code for MaxOrder, is declared ... Thu, 10 Jun 2010 16:25:42 GMT Frederik Heber [756b53] * tests/regression/testsuite-fragmentation.at (modified) TESTFIX: Fragmentation/3 is set to BROKEN. - somehow sequence of ... Wed, 09 Jun 2010 15:10:51 GMT Frederik Heber [2b5574] * src/Actions/MapOfActions.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-analysis.at (modified) Case 'm' is now handled by CommandLineUI. - TESTCHANGE: Analysis/5 ... Wed, 09 Jun 2010 15:08:46 GMT Frederik Heber [58bbd3] * src/Actions/MapOfActions.cpp (modified) * src/analysis_correlation.cpp (modified) * src/builder.cpp (modified) * src/moleculelist.cpp (modified) * tests/regression/Analysis/3/post/bin_output.csv (modified) * tests/regression/testsuite-analysis.at (modified) Cases 'C' are now handled by CommandLineUI. - TESTFIX: ... Wed, 09 Jun 2010 14:09:46 GMT Frederik Heber [1e6913] * src/Actions/ActionRegistry.cpp (modified) * src/Actions/ActionRegistry.hpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) * tests/regression/testsuite-fragmentation.at (modified) Order of actions called did not conincide with order on command line. ... Tue, 08 Jun 2010 13:49:27 GMT Frederik Heber [e4b5de] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/builder.cpp (modified) * tests/regression/Fragmentation/3/pre/BondFragment0.conf (deleted) * tests/regression/Fragmentation/3/pre/BondFragment0.conf.xyz (deleted) * tests/regression/Fragmentation/3/pre/BondFragment1.conf (deleted) * tests/regression/Fragmentation/3/pre/BondFragment1.conf.xyz (deleted) * tests/regression/Fragmentation/3/pre/BondFragment2.conf (deleted) * tests/regression/Fragmentation/3/pre/BondFragment2.conf.xyz (deleted) * tests/regression/Fragmentation/3/pre/BondFragment3.conf (deleted) * tests/regression/Fragmentation/3/pre/BondFragment3.conf.xyz (deleted) * tests/regression/Fragmentation/3/pre/BondFragment4.conf (deleted) * tests/regression/Fragmentation/3/pre/BondFragment4.conf.xyz (deleted) * tests/regression/Fragmentation/3/pre/BondFragmentAdjacency.dat (deleted) * tests/regression/Fragmentation/3/pre/BondFragmentForces-Factors.dat (deleted) * tests/regression/Fragmentation/3/pre/BondFragmentKeySets.dat (deleted) * tests/regression/Fragmentation/3/pre/BondFragmentOrderAtSite.dat (deleted) * tests/regression/Fragmentation/3/pre/BondFragmentTE-Factors.dat (deleted) * tests/regression/testsuite-fragmentation.at (modified) Case 'f' is now handled by CommandLineUI. - ... Mon, 07 Jun 2010 23:55:30 GMT Frederik Heber [9907e7] * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/builder.cpp (modified) * tests/regression/testsuite-filling.at (modified) Case '-F' is now handled by CommandLineUI. - FIX: ... Wed, 02 Jun 2010 16:31:10 GMT Frederik Heber [3610bb] * tests/regression/Simple_configuration/5/post/test.conf.in (added) test.conf.in was missing for test Simple_configuration/5. ... Wed, 02 Jun 2010 08:37:17 GMT Frederik Heber [98a8b4] * tests/regression/Analysis/1/post/bin_output.csv (modified) * tests/regression/Analysis/2/post/bin_output-10.csv (modified) * tests/regression/Analysis/2/post/bin_output-20.csv (modified) * tests/regression/Analysis/2/post/bin_output-5.csv (modified) * tests/regression/testsuite-analysis.at (modified) TESTFIX: Analysis/... no more diff of output.csv (nameing dependent) ... Tue, 01 Jun 2010 21:04:17 GMT Frederik Heber [e0aee2b] * src/boundary.cpp (modified) * tests/regression/Filling/1/post/test.conf (modified) Bugfix of FillBoxWithMolecule() and Testfix of Filling/1 - BUGFIX: ... Tue, 01 Jun 2010 20:25:36 GMT Frederik Heber [15b670] * src/molecule_geometry.cpp (modified) * src/tesselationhelpers.cpp (modified) * tests/regression/Tesselation/1/post/NonConvexEnvelope.r3d (modified) * tests/regression/Tesselation/2/post/ConvexEnvelope.r3d (modified) * tests/regression/Tesselation/2/post/NonConvexEnvelope.r3d (modified) * tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (modified) * tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (modified) Testfixes for Tesselations/1-3 and bugfixes for ... Tue, 01 Jun 2010 19:59:25 GMT Frederik Heber [0de7e8] * src/helpers.hpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_graph.cpp (modified) * tests/regression/testsuite-fragmentation.at (modified) FIX: Test Fragmentation is at MaxOrder was broken. - BUGFIX: ... Tue, 01 Jun 2010 08:02:48 GMT Frederik Heber [acf800] * src/molecule_graph.cpp (modified) * tests/regression/Molecules/2/post/test.adj (modified) * tests/regression/Molecules/2/post/test.dbond (modified) * tests/regression/Molecules/2/pre/test.conf (modified) TESTFIX: Wrong (old) ordering of conf files (IonTyp2 before IonType1) ... Tue, 01 Jun 2010 07:28:15 GMT Frederik Heber [bd6bfa] * src/bondgraph.cpp (modified) * src/molecule.hpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * tests/regression/Molecules/6/post/test.conf (modified) * tests/regression/Molecules/7/post/test.conf (modified) Fixes after first,last removal. - BUGFIX: ... Mon, 31 May 2010 19:46:59 GMT Frederik Heber [1b9321] * tests/regression/Domain/6/post/test.conf.xyz (added) Added missing test.conf.xyz for Domain/6. Signed-off-by: Frederik ... Mon, 31 May 2010 17:32:27 GMT Frederik Heber [1024cb] * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Helpers/Assert.cpp (modified) * src/Helpers/MemDebug.cpp (modified) * src/Helpers/MemDebug.hpp (modified) * src/Legacy/oldmenu.cpp (modified) * src/Makefile.am (modified) * src/Patterns/Cacheable.hpp (modified) * src/Patterns/ObservedIterator.hpp (added) * src/Patterns/Observer.cpp (modified) * src/Patterns/Observer.hpp (modified) * src/Plane.cpp (modified) * src/Plane.hpp (modified) * src/analysis_bonds.cpp (modified) * src/analysis_correlation.cpp (modified) * src/atom.cpp (modified) * src/bondgraph.cpp (modified) * src/boundary.cpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/helpers.cpp (modified) * src/helpers.hpp (modified) * src/lists.cpp (deleted) * src/lists.hpp (modified) * src/memoryallocator.cpp (added) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_dynamics.cpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_geometry.cpp (modified) * src/molecule_graph.cpp (modified) * src/molecule_pointcloud.cpp (modified) * src/molecule_template.hpp (modified) * src/moleculelist.cpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) * src/tesselationhelpers.cpp (modified) * src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * src/unittests/CountBondsUnitTest.cpp (modified) * src/unittests/LinkedCellUnitTest.cpp (modified) * src/unittests/Makefile.am (modified) * src/unittests/ObserverTest.cpp (modified) * src/unittests/ObserverTest.hpp (modified) * src/unittests/analysisbondsunittest.cpp (modified) * src/unittests/bondgraphunittest.cpp (modified) * src/unittests/bondgraphunittest.hpp (modified) * src/unittests/listofbondsunittest.cpp (modified) * src/unittests/listofbondsunittest.hpp (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) * tests/regression/Domain/5/post/test.conf (modified) * tests/regression/Domain/5/pre/test.conf (modified) * tests/regression/Domain/6/post/test-x.conf (deleted) * tests/regression/Domain/6/post/test-x.conf.xyz (added) * tests/regression/Domain/6/post/test-y.conf (deleted) * tests/regression/Domain/6/post/test-y.conf.xyz (added) * tests/regression/Domain/6/post/test-z.conf (deleted) * tests/regression/Domain/6/post/test-z.conf.xyz (added) * tests/regression/Domain/6/post/test.conf (deleted) * tests/regression/Domain/6/pre/test.conf (modified) * tests/regression/Simple_configuration/8/post/test.conf (deleted) * tests/regression/Simple_configuration/8/post/test.conf.xyz (added) * tests/regression/testsuite-domain.at (modified) * tests/regression/testsuite-simple_configuration.at (modified) Merge commit 'jupiter/MoleculeStartEndSwitch' into ... Mon, 31 May 2010 14:33:11 GMT Frederik Heber [42af9e] * src/builder.cpp (modified) * src/config.cpp (modified) * src/molecule_fragmentation.cpp (modified) * src/periodentafel.cpp (modified) * tests/regression/testsuite-simple_configuration.at (modified) MEMFIXES: no more default saving/loading of element's db, ... Mon, 31 May 2010 08:34:52 GMT Frederik Heber [87b597] * tests/regression/testsuite-analysis.at (modified) TESTFIX: Removed diff of output.csv for surface correlation as this ... Mon, 31 May 2010 08:34:09 GMT Frederik Heber [5ddb8a] * tests/regression/Makefile.am (modified) * tests/regression/testsuite (deleted) Added out-sourced testsuite files to Makefile.am such that they are ... Sun, 30 May 2010 20:55:12 GMT Frederik Heber [8c574b] * tests/regression/testsuite (added) * tests/regression/testsuite-analysis.at (added) * tests/regression/testsuite-domain.at (added) * tests/regression/testsuite-filling.at (added) * tests/regression/testsuite-fragmentation.at (added) * tests/regression/testsuite-graph.at (added) * tests/regression/testsuite-molecules.at (added) * tests/regression/testsuite-simple_configuration.at (added) * tests/regression/testsuite-specifics.at (added) * tests/regression/testsuite-standard_options.at (added) * tests/regression/testsuite-tesselation.at (added) * tests/regression/testsuite.at (modified) Split up testsuite into several at-scripts. - the testsuite has ... Sun, 30 May 2010 19:40:32 GMT Frederik Heber [afd01c] * tests/regression/Domain/6/post/test-x.conf (added) * tests/regression/Domain/6/post/test-y.conf (added) * tests/regression/Domain/6/post/test-z.conf (added) * tests/regression/Domain/6/post/test.conf (added) * tests/regression/Domain/6/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-d' (duplicate box) to testsuite. Sun, 30 May 2010 19:05:43 GMT Frederik Heber [746c57] * tests/regression/Filling/2/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-u' (suspend in water) to testsuite. - this is broken ... Sun, 30 May 2010 18:28:14 GMT Frederik Heber [d6d6c1] * tests/regression/Analysis/5/pre/test.conf (added) * tests/regression/Molecules/8/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-m' (principal axis system) to testsuite. Sun, 30 May 2010 17:31:15 GMT Frederik Heber [8048a4] * tests/regression/Domain/5/post/test.conf (added) * tests/regression/Domain/5/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-s' (scaling box) to testsuite. Sun, 30 May 2010 17:29:38 GMT Frederik Heber [eddea2] * src/molecule.hpp (modified) * src/molecule_geometry.cpp (modified) * src/vector.cpp (modified) * tests/regression/Molecules/7/post/test.conf (added) * tests/regression/Molecules/7/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-T' (periodic translation) to testsuite. - BUGFIX: ... Sun, 30 May 2010 16:55:04 GMT Frederik Heber [5d12d2] * tests/regression/Molecules/6/post/test.conf (added) * tests/regression/Molecules/6/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-t' (translation) to testsuite. Sun, 30 May 2010 16:51:45 GMT Frederik Heber [9b7db1] * src/builder.cpp (modified) * tests/regression/Simple_configuration/8/post/test.conf (added) * tests/regression/Simple_configuration/8/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-R' (removing atoms outside of sphere) to testsuite. - ... Sun, 30 May 2010 16:09:06 GMT Frederik Heber [c7a473] * src/atom_trajectoryparticle.cpp (modified) * src/molecule_dynamics.cpp (modified) * tests/regression/Molecules/5/pre/test.conf (added) * tests/regression/Molecules/5/pre/test.forces (added) * tests/regression/testsuite.at (modified) Added cased '-P' (force integration) to testsuite. - this is ... Sun, 30 May 2010 15:38:38 GMT Frederik Heber [f8f14d] * src/builder.cpp (modified) * tests/regression/Molecules/4/post/test.conf (added) * tests/regression/Molecules/4/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-L' (linear interpolation) to testsuite. - this just ... Sun, 30 May 2010 15:30:32 GMT Frederik Heber [13bfeb] * tests/regression/Molecules/3/post/test.ekin (added) * tests/regression/Molecules/3/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-S' (storing temperature) to testsuite. - made three ... Sun, 30 May 2010 15:24:29 GMT Frederik Heber [72e36f] * tests/regression/Molecules/2/post/test.adj (added) * tests/regression/Molecules/2/post/test.dbond (added) * tests/regression/Molecules/2/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added cases '-j' (storing bonds) and '-J' (storing adjacency) to ...