# # ChangeLog for src # # Generated by Trac 1.4.4 # Apr 14, 2025, 2:22:23 AM Thu, 05 Aug 2010 10:46:06 GMT Tillmann Crueger [4d1d43] * src/Formula.cpp (modified) * src/Formula.hpp (modified) Improved formula parsing to include more complex expressions Thu, 05 Aug 2010 09:51:03 GMT Tillmann Crueger [9d5803] * src/Formula.cpp (modified) * src/Formula.hpp (modified) Added a method that allows adding complete formulas to one another Thu, 05 Aug 2010 09:49:50 GMT Tillmann Crueger [680470] * src/Actions/CmdAction/FastParsingAction.cpp (modified) * src/Actions/CmdAction/VerboseAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) Fixed some missing return statements Wed, 04 Aug 2010 14:43:44 GMT Tillmann Crueger [506d2f] * src/Helpers/Assert.cpp (modified) * src/Helpers/Assert.hpp (modified) Speed up of ASSERT macro by only calling the _my_assert::check() ... Wed, 04 Aug 2010 14:43:16 GMT Tillmann Crueger [00fca3] * src/UIElements/TextUI/TextWindow.cpp (modified) Removed duplicate include of MemDebug.hpp in TextWindow.cpp Wed, 04 Aug 2010 14:17:49 GMT Tillmann Crueger [90aeb9] * src/Helpers/Assert.cpp (modified) * src/Helpers/Assert.hpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) Added a method to access the backtrace when an assert fails Wed, 04 Aug 2010 13:25:25 GMT Tillmann Crueger [796aa6] * Makefile.am (modified) * src/Actions/Makefile.am (modified) * src/Helpers/Assert.cpp (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) Added faster unity build target to makefiles - unity build means a ... Wed, 04 Aug 2010 12:50:20 GMT Tillmann Crueger [10d290] * src/unittests/Makefile.am (modified) Repaired build of testrunner for unittests Wed, 04 Aug 2010 12:37:50 GMT Tillmann Crueger [d193a2] * src/Makefile.am (modified) Simplyfied building of QT4 mocfiles needed for GUI Wed, 04 Aug 2010 12:27:21 GMT Tillmann Crueger [ca275d] * src/Makefile.am (modified) * src/unittests/Makefile.am (modified) Seperated some basic parts of the molecuilder inside their own library Wed, 04 Aug 2010 10:19:50 GMT Tillmann Crueger [839e85] * src/Helpers/Assert.cpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/log.hpp (modified) Removed some unecessary opened namespaces Wed, 04 Aug 2010 10:03:57 GMT Tillmann Crueger [c4b85d] * src/Actions/FragmentationAction/SubgraphDissectionAction.hpp (modified) Removed typo in Header guard of SubgraphDissectionAction.hpp Wed, 04 Aug 2010 10:02:48 GMT Tillmann Crueger [8dc761] * src/linearsystemofequations.hpp (modified) Added missing header guards in linearsystemofequations.hpp Wed, 04 Aug 2010 09:58:12 GMT Tillmann Crueger [53fb71] * src/Actions/SelectionAction/NotAllAtomsAction.cpp (modified) Changed name of state in NotAllAtomsAction from ... Wed, 04 Aug 2010 09:34:45 GMT Tillmann Crueger [11e206] * src/World.cpp (modified) * src/defs.hpp (modified) Removed multiple definitions of some global constants from executeable Fri, 30 Jul 2010 14:10:27 GMT Tillmann Crueger [0632c5] * src/molecule_geometry.cpp (modified) Removed some BOOST_FOREACH iterations and replaced with simpler ... Fri, 30 Jul 2010 14:09:36 GMT Tillmann Crueger [a33ea5] * src/AtomSet.hpp (modified) Added a method to the AtomSetMixin that allows mapping arbitrary ... Fri, 30 Jul 2010 14:09:06 GMT Tillmann Crueger [14d541] * src/molecule.hpp (modified) Made the molecule class use the new mixin Fri, 30 Jul 2010 13:07:00 GMT Tillmann Crueger [4d72e4] * src/Descriptors/AtomDescriptor.hpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) Made the World use the new mixin for sets of atoms Fri, 30 Jul 2010 13:05:55 GMT Tillmann Crueger [5a5c47] * src/AtomSet.hpp (added) Added a mixin for STL-Containers that carry atom* to add specialized ... Fri, 30 Jul 2010 12:38:01 GMT Tillmann Crueger [316d3a] * src/unittests/BoxUnittest.cpp (modified) * src/unittests/BoxUnittest.hpp (modified) More testing added for BoxUnittest Fri, 30 Jul 2010 12:28:14 GMT Tillmann Crueger [e1ab97] * src/Box.cpp (modified) * src/Box.hpp (modified) Added a function that allows fast creation of a cuboid box by giving ... Fri, 30 Jul 2010 12:18:18 GMT Tillmann Crueger [d2938f] * src/Box.cpp (modified) FIX: Several problems with Wrap and Explode code of box detected by ... Fri, 30 Jul 2010 12:17:56 GMT Tillmann Crueger [77bc4f] * src/unittests/BoxUnittest.cpp (added) * src/unittests/BoxUnittest.hpp (added) * src/unittests/Makefile.am (modified) Added Unittest for Box class Thu, 29 Jul 2010 16:09:57 GMT Tillmann Crueger [16648f] * src/Box.cpp (modified) Made the Box::explode() method handle boundary conditions Thu, 29 Jul 2010 14:48:25 GMT Tillmann Crueger [f3be87] * src/Box.cpp (modified) Made the Box::isInside() method respect ignored boundaries Thu, 29 Jul 2010 14:45:56 GMT Tillmann Crueger [f1c838] * src/Box.cpp (modified) FIX: periodicDistance could be off, if both vectors are more then one ... Thu, 29 Jul 2010 14:35:53 GMT Tillmann Crueger [c72562] * src/Box.cpp (modified) Added a method that allows periodic wrapping of points depending on ... Thu, 29 Jul 2010 13:56:45 GMT Tillmann Crueger [29ac78] * src/Box.cpp (modified) * src/Box.hpp (modified) Added a method that produces the bounding planes for a Box Thu, 29 Jul 2010 13:56:45 GMT Tillmann Crueger [77374e] * src/Box.cpp (modified) * src/Box.hpp (modified) Added BoundaryConditions to the Box class Thu, 29 Jul 2010 13:56:45 GMT Tillmann Crueger [031f62] * src/Actions/Action.cpp (modified) Made the Action test if the dialog contains queries, when interactive ... Thu, 29 Jul 2010 13:56:45 GMT Tillmann Crueger [c508ef5] * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) Added a method to test wether a Dialog actually has queries to do Thu, 29 Jul 2010 12:23:21 GMT Tillmann Crueger [112f90] * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/unittests/ActionSequenceTest.cpp (modified) * src/unittests/Makefile.am (modified) * src/unittests/manipulateAtomsTest.cpp (modified) Fixed ActionSequenceTest and ManipulateAtomsTest Thu, 29 Jul 2010 11:46:26 GMT Tillmann Crueger [047878] * src/Actions/Action.cpp (modified) * src/Actions/Action.hpp (modified) * src/Actions/ActionHistory.cpp (modified) * src/Actions/ActionHistory.hpp (modified) * src/Actions/ActionSequence.cpp (modified) * src/Actions/ActionSequence.hpp (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.hpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.hpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.hpp (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.hpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.hpp (modified) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/AddAction.hpp (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.hpp (modified) * src/Actions/AtomAction/RemoveAction.cpp (modified) * src/Actions/AtomAction/RemoveAction.hpp (modified) * src/Actions/AtomsCalculation.hpp (modified) * src/Actions/AtomsCalculation_impl.hpp (modified) * src/Actions/Calculation.hpp (modified) * src/Actions/Calculation_impl.hpp (modified) * src/Actions/CmdAction/BondLengthTableAction.cpp (modified) * src/Actions/CmdAction/BondLengthTableAction.hpp (modified) * src/Actions/CmdAction/ElementDbAction.cpp (modified) * src/Actions/CmdAction/ElementDbAction.hpp (modified) * src/Actions/CmdAction/FastParsingAction.cpp (modified) * src/Actions/CmdAction/FastParsingAction.hpp (modified) * src/Actions/CmdAction/HelpAction.cpp (modified) * src/Actions/CmdAction/HelpAction.hpp (modified) * src/Actions/CmdAction/VerboseAction.cpp (modified) * src/Actions/CmdAction/VerboseAction.hpp (modified) * src/Actions/CmdAction/VersionAction.cpp (modified) * src/Actions/CmdAction/VersionAction.hpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.hpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.hpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.hpp (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/MakroAction.hpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/ManipulateAtomsProcess.hpp (modified) * src/Actions/MethodAction.cpp (modified) * src/Actions/MethodAction.hpp (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.hpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.cpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.hpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.hpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.hpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.hpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.hpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.hpp (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (modified) * src/Actions/MoleculeAction/TranslateAction.hpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.hpp (modified) * src/Actions/ParserAction/LoadXyzAction.cpp (modified) * src/Actions/ParserAction/LoadXyzAction.hpp (modified) * src/Actions/ParserAction/SaveXyzAction.cpp (modified) * src/Actions/ParserAction/SaveXyzAction.hpp (modified) * src/Actions/SelectionAction/AllAtomsAction.cpp (modified) * src/Actions/SelectionAction/AllAtomsAction.hpp (modified) * src/Actions/SelectionAction/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/AllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/AtomByIdAction.hpp (modified) * src/Actions/SelectionAction/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/MoleculeByIdAction.hpp (modified) * src/Actions/SelectionAction/NotAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/NotAllAtomsAction.hpp (modified) * src/Actions/SelectionAction/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/NotAllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/NotAtomByIdAction.hpp (modified) * src/Actions/SelectionAction/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/NotMoleculeByIdAction.hpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.hpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.hpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.hpp (modified) * src/Actions/WorldAction/BoundInBoxAction.cpp (modified) * src/Actions/WorldAction/BoundInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.hpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.hpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/InputAction.hpp (modified) * src/Actions/WorldAction/OutputAction.cpp (modified) * src/Actions/WorldAction/OutputAction.hpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.hpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.hpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.hpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.hpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.hpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.hpp (modified) * src/UIElements/Menu/TextMenu.cpp (modified) * src/UIElements/Menu/TextMenu.hpp (modified) * src/unittests/ActionSequenceTest.cpp (modified) * src/unittests/Makefile.am (modified) made all actions pass on the dialogs and add the corresponding queries Thu, 29 Jul 2010 11:39:41 GMT Tillmann Crueger [f7ee68] * src/unittests/DummyUI.hpp (added) Added a simple UI-Stub to be used in Unittests Thu, 29 Jul 2010 08:57:20 GMT Tillmann Crueger [4c9a97] * src/Actions/AnalysisAction/PairCorrelationAction.hpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.hpp (modified) * src/UIElements/QT4/QTDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) FIX: added some forgotten includes to fix NO_MEMDEBUG builds Wed, 28 Jul 2010 13:01:02 GMT Tillmann Crueger [a7b777c] * src/Actions/Action.cpp (modified) * src/Actions/ActionRegistry.cpp (modified) * src/Actions/ActionRegistry.hpp (modified) * src/Descriptors/MoleculeNameDescriptor.cpp (modified) * src/Descriptors/MoleculePtrDescriptor.cpp (modified) * src/Patterns/ObservedContainer_impl.hpp (modified) * src/Patterns/Registry.hpp (added) * src/Patterns/Registry_impl.hpp (added) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) Merge branch 'stable' into StructureRefactoring Wed, 28 Jul 2010 12:33:02 GMT Frederik Heber [b2d8d0] * src/Actions/Action.cpp (modified) * src/Actions/ActionRegistry.cpp (modified) * src/Actions/ActionRegistry.hpp (modified) * src/Patterns/Registry.hpp (added) * src/Patterns/Registry_impl.hpp (added) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) Registry pattern split off of ActionRegistry, the latter converted to ... Wed, 28 Jul 2010 09:21:14 GMT Tillmann Crueger [677e13] * .gitignore (added) * configure.ac (modified) * src/Actions/Action.cpp (modified) * src/Actions/Action.hpp (modified) * src/Actions/ActionHistory.cpp (modified) * src/Actions/ActionHistory.hpp (modified) * src/Actions/ActionSequence.cpp (modified) * src/Actions/ActionSequence.hpp (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.hpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.hpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (added) * src/Actions/AnalysisAction/PointCorrelationAction.hpp (added) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.hpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (added) * src/Actions/AnalysisAction/SurfaceCorrelationAction.hpp (added) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/AddAction.hpp (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.hpp (modified) * src/Actions/AtomAction/RemoveAction.cpp (modified) * src/Actions/AtomAction/RemoveAction.hpp (modified) * src/Actions/Calculation.hpp (modified) * src/Actions/Calculation_impl.hpp (modified) * src/Actions/CmdAction/BondLengthTableAction.cpp (modified) * src/Actions/CmdAction/BondLengthTableAction.hpp (modified) * src/Actions/CmdAction/ElementDbAction.cpp (modified) * src/Actions/CmdAction/ElementDbAction.hpp (modified) * src/Actions/CmdAction/FastParsingAction.cpp (modified) * src/Actions/CmdAction/FastParsingAction.hpp (modified) * src/Actions/CmdAction/HelpAction.cpp (modified) * src/Actions/CmdAction/HelpAction.hpp (modified) * src/Actions/CmdAction/VerboseAction.cpp (modified) * src/Actions/CmdAction/VerboseAction.hpp (modified) * src/Actions/CmdAction/VersionAction.cpp (modified) * src/Actions/CmdAction/VersionAction.hpp (modified) * src/Actions/ErrorAction.cpp (modified) * src/Actions/ErrorAction.hpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.hpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.hpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/MakroAction.hpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/ManipulateAtomsProcess.hpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MapOfActions.hpp (modified) * src/Actions/MethodAction.cpp (modified) * src/Actions/MethodAction.hpp (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.hpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.cpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.hpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.hpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.hpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.hpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.hpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.hpp (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (modified) * src/Actions/MoleculeAction/TranslateAction.hpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.hpp (modified) * src/Actions/ParserAction/LoadXyzAction.cpp (modified) * src/Actions/ParserAction/LoadXyzAction.hpp (modified) * src/Actions/ParserAction/SaveXyzAction.cpp (modified) * src/Actions/ParserAction/SaveXyzAction.hpp (modified) * src/Actions/SelectionAction/AllAtomsAction.cpp (added) * src/Actions/SelectionAction/AllAtomsAction.hpp (added) * src/Actions/SelectionAction/AllMoleculesAction.cpp (added) * src/Actions/SelectionAction/AllMoleculesAction.hpp (added) * src/Actions/SelectionAction/AtomByIdAction.cpp (added) * src/Actions/SelectionAction/AtomByIdAction.hpp (added) * src/Actions/SelectionAction/MoleculeByIdAction.cpp (added) * src/Actions/SelectionAction/MoleculeByIdAction.hpp (added) * src/Actions/SelectionAction/NotAllAtomsAction.cpp (added) * src/Actions/SelectionAction/NotAllAtomsAction.hpp (added) * src/Actions/SelectionAction/NotAllMoleculesAction.cpp (added) * src/Actions/SelectionAction/NotAllMoleculesAction.hpp (added) * src/Actions/SelectionAction/NotAtomByIdAction.cpp (added) * src/Actions/SelectionAction/NotAtomByIdAction.hpp (added) * src/Actions/SelectionAction/NotMoleculeByIdAction.cpp (added) * src/Actions/SelectionAction/NotMoleculeByIdAction.hpp (added) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.hpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.hpp (modified) * src/Actions/Values.hpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.hpp (modified) * src/Actions/WorldAction/BoundInBoxAction.cpp (modified) * src/Actions/WorldAction/BoundInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.hpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.hpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/InputAction.hpp (modified) * src/Actions/WorldAction/OutputAction.cpp (modified) * src/Actions/WorldAction/OutputAction.hpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.hpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.hpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.hpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.hpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.hpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.hpp (modified) * src/Box.cpp (modified) * src/Box.hpp (modified) * src/CommandLineParser.cpp (modified) * src/Exceptions/IllegalTypeException.cpp (added) * src/Exceptions/IllegalTypeException.hpp (added) * src/Exceptions/MissingValueException.cpp (added) * src/Exceptions/MissingValueException.hpp (added) * 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/Makefile.am (modified) * src/UIElements/Menu/TextMenu.cpp (modified) * src/UIElements/Menu/TextMenu.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/ValueStorage.cpp (added) * src/UIElements/ValueStorage.hpp (added) * src/World.cpp (modified) * src/World.hpp (modified) * src/analysis_correlation.cpp (modified) * src/analysis_correlation.hpp (modified) * src/unittests/ActionSequenceTest.cpp (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) * test_all.sh (modified) * tests/Tesselations/defs.in (modified) * tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat (modified) * 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-analysis.at (modified) * tests/regression/testsuite-filling.at (modified) * tests/regression/testsuite-fragmentation.at (modified) * tests/regression/testsuite-molecules.at (modified) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite-tesselation.at (modified) Merge branch 'stable' into StructureRefactoring Conflicts: ... Tue, 27 Jul 2010 09:51:40 GMT Frederik Heber [d6e719] * src/Descriptors/MoleculeNameDescriptor.cpp (modified) * src/Descriptors/MoleculePtrDescriptor.cpp (modified) * src/Patterns/ObservedContainer_impl.hpp (modified) BUGFIX: some Molecule...Descriptors::find() function copied the ... Mon, 26 Jul 2010 18:42:57 GMT Frederik Heber [0430e3] * src/Actions/Action.hpp (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/RemoveAction.cpp (modified) * src/Actions/CmdAction/BondLengthTableAction.cpp (modified) * src/Actions/CmdAction/ElementDbAction.cpp (modified) * src/Actions/CmdAction/FastParsingAction.cpp (modified) * src/Actions/CmdAction/HelpAction.cpp (modified) * src/Actions/CmdAction/VerboseAction.cpp (modified) * src/Actions/CmdAction/VersionAction.cpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/ParserAction/LoadXyzAction.cpp (modified) * src/Actions/ParserAction/SaveXyzAction.cpp (modified) * src/Actions/SelectionAction/AllAtomsAction.cpp (modified) * src/Actions/SelectionAction/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/NotAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/NotMoleculeByIdAction.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/RemoveSphereOfAtomsAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified) FIX: ActionCalls.hpp removed, ActionRegistry.hpp included instead - ... Mon, 26 Jul 2010 18:06:18 GMT Frederik Heber [e076cd] * src/Actions/ActionCalls.hpp (deleted) * src/Actions/AnalysisAction/MolecularVolumeAction.hpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.hpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.hpp (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.hpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.hpp (modified) * src/Actions/AtomAction/AddAction.hpp (modified) * src/Actions/AtomAction/ChangeElementAction.hpp (modified) * src/Actions/AtomAction/RemoveAction.hpp (modified) * src/Actions/CmdAction/BondLengthTableAction.hpp (modified) * src/Actions/CmdAction/ElementDbAction.hpp (modified) * src/Actions/CmdAction/FastParsingAction.hpp (modified) * src/Actions/CmdAction/HelpAction.hpp (modified) * src/Actions/CmdAction/VerboseAction.hpp (modified) * src/Actions/CmdAction/VersionAction.hpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.hpp (modified) * src/Actions/FragmentationAction/FragmentationAction.hpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/BondFileAction.hpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.hpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.hpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.hpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.hpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.hpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.hpp (modified) * src/Actions/MoleculeAction/TranslateAction.hpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.hpp (modified) * src/Actions/ParserAction/LoadXyzAction.hpp (modified) * src/Actions/ParserAction/SaveXyzAction.hpp (modified) * src/Actions/SelectionAction/AllAtomsAction.hpp (modified) * src/Actions/SelectionAction/AllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/AtomByIdAction.hpp (modified) * src/Actions/SelectionAction/MoleculeByIdAction.hpp (modified) * src/Actions/SelectionAction/NotAllAtomsAction.hpp (modified) * src/Actions/SelectionAction/NotAllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/NotAtomByIdAction.hpp (modified) * src/Actions/SelectionAction/NotMoleculeByIdAction.hpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.hpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.hpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.hpp (modified) * src/Actions/WorldAction/BoundInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.hpp (modified) * src/Actions/WorldAction/ChangeBoxAction.hpp (modified) * src/Actions/WorldAction/InputAction.hpp (modified) * src/Actions/WorldAction/OutputAction.hpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.hpp (modified) * src/Actions/WorldAction/RepeatBoxAction.hpp (modified) * src/Actions/WorldAction/ScaleBoxAction.hpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.hpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.hpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.hpp (modified) Moved each action call function definition into the header file of ... Mon, 26 Jul 2010 17:34:11 GMT Frederik Heber [a8f6ae] * src/Actions/ActionCalls.hpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.hpp (modified) * src/Actions/WorldAction/BoundInBoxAction.cpp (modified) * src/Actions/WorldAction/BoundInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.hpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.hpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/InputAction.hpp (modified) * src/Actions/WorldAction/OutputAction.cpp (modified) * src/Actions/WorldAction/OutputAction.hpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.hpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.hpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.hpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.hpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.hpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.hpp (modified) All WorldActions contain now a ActionCall.hpp function. Mon, 26 Jul 2010 17:15:18 GMT Frederik Heber [628b52] * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.hpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.hpp (modified) All TesselationsActions contain now a ActionCall.hpp function. Mon, 26 Jul 2010 17:15:04 GMT Frederik Heber [3b7dfb] * src/Actions/SelectionAction/AllAtomsAction.cpp (modified) * src/Actions/SelectionAction/AllAtomsAction.hpp (modified) * src/Actions/SelectionAction/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/AllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/AtomByIdAction.hpp (modified) * src/Actions/SelectionAction/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/MoleculeByIdAction.hpp (modified) * src/Actions/SelectionAction/NotAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/NotAllAtomsAction.hpp (modified) * src/Actions/SelectionAction/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/NotAllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/NotAtomByIdAction.hpp (modified) * src/Actions/SelectionAction/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/NotMoleculeByIdAction.hpp (modified) All SelectionActions contain now a ActionCall.hpp function. Mon, 26 Jul 2010 17:05:46 GMT Frederik Heber [215b89] * src/Actions/ParserAction/LoadXyzAction.cpp (modified) * src/Actions/ParserAction/LoadXyzAction.hpp (modified) * src/Actions/ParserAction/SaveXyzAction.cpp (modified) * src/Actions/ParserAction/SaveXyzAction.hpp (modified) All ParserActions contain now a ActionCall.hpp function. Mon, 26 Jul 2010 17:03:48 GMT Frederik Heber [1a3c26] * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.hpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.cpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.hpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.hpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.hpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.hpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.hpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.hpp (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (modified) * src/Actions/MoleculeAction/TranslateAction.hpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.hpp (modified) All MoleculeActions contain now a ActionCall.hpp function. Mon, 26 Jul 2010 16:52:24 GMT Frederik Heber [4ff081] * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.hpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.hpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.hpp (modified) All FragmentationActions contain now a ActionCall.hpp function. Mon, 26 Jul 2010 16:47:07 GMT Frederik Heber [ecbc9a] * src/Actions/CmdAction/BondLengthTableAction.cpp (modified) * src/Actions/CmdAction/BondLengthTableAction.hpp (modified) * src/Actions/CmdAction/ElementDbAction.cpp (modified) * src/Actions/CmdAction/ElementDbAction.hpp (modified) * src/Actions/CmdAction/FastParsingAction.cpp (modified) * src/Actions/CmdAction/FastParsingAction.hpp (modified) * src/Actions/CmdAction/HelpAction.cpp (modified) * src/Actions/CmdAction/HelpAction.hpp (modified) * src/Actions/CmdAction/VerboseAction.cpp (modified) * src/Actions/CmdAction/VerboseAction.hpp (modified) * src/Actions/CmdAction/VersionAction.cpp (modified) * src/Actions/CmdAction/VersionAction.hpp (modified) All CmdActions contain now a ActionCall.hpp function. - to have the ... Mon, 26 Jul 2010 16:41:03 GMT Frederik Heber [1a8fbf6] * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/AddAction.hpp (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.hpp (modified) * src/Actions/AtomAction/RemoveAction.cpp (modified) * src/Actions/AtomAction/RemoveAction.hpp (modified) All AtomActions contain now a ActionCall.hpp function. - to have ... Mon, 26 Jul 2010 13:39:27 GMT Frederik Heber [4e4c4d] * src/Actions/MapOfActions.cpp (modified) Shifted select-.. actions from arguments to actions in ... Mon, 26 Jul 2010 13:38:38 GMT Frederik Heber [b31cfa] * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.hpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.hpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.hpp (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.hpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.hpp (modified) All AnalysisActions contain now a ActionCall.hpp function. - to ... Mon, 26 Jul 2010 13:37:29 GMT Frederik Heber [aa3d7a] * src/Actions/ActionCalls.hpp (added) * src/Actions/Makefile.am (modified) ActionCalls.hpp header added that contains concise function calls of ... Mon, 26 Jul 2010 13:36:09 GMT Frederik Heber [b76394] * src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified) * src/Actions/MapOfActions.cpp (modified) PrincipalAxisSystemAction takes molecule from selection. 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 21:42:34 GMT Frederik Heber [521bbf] * src/Actions/SelectionAction/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/AtomByIdAction.hpp (modified) * src/Actions/SelectionAction/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/MoleculeByIdAction.hpp (modified) * src/Actions/SelectionAction/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/NotAtomByIdAction.hpp (modified) * src/Actions/SelectionAction/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/NotMoleculeByIdAction.hpp (modified) DOCUFIX: Filename in header was missing ...Action.[ch]pp. Sun, 25 Jul 2010 21:41:34 GMT Frederik Heber [e472eab] * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/SelectionAction/AllAtomsAction.cpp (added) * src/Actions/SelectionAction/AllAtomsAction.hpp (added) * src/Actions/SelectionAction/AllMoleculesAction.cpp (added) * src/Actions/SelectionAction/AllMoleculesAction.hpp (added) * src/Actions/SelectionAction/NotAllAtomsAction.cpp (added) * src/Actions/SelectionAction/NotAllAtomsAction.hpp (added) * src/Actions/SelectionAction/NotAllMoleculesAction.cpp (added) * src/Actions/SelectionAction/NotAllMoleculesAction.hpp (added) * src/World.cpp (modified) * src/World.hpp (modified) Added new all/none selection actions for atoms and molecules. - new ... 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 19:29:18 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 19:18:27 GMT Frederik Heber [8467df] * src/Actions/MapOfActions.cpp (modified) * src/Actions/Values.hpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) BUGFIX: BoxValue were upper not lower tridiagonal. Due to pcp's ... 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 19:07:06 GMT Frederik Heber [533838] * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/SelectionAction/AtomByIdAction.cpp (added) * src/Actions/SelectionAction/AtomByIdAction.hpp (added) * src/Actions/SelectionAction/MoleculeByIdAction.cpp (added) * src/Actions/SelectionAction/MoleculeByIdAction.hpp (added) * src/Actions/SelectionAction/NotAtomByIdAction.cpp (added) * src/Actions/SelectionAction/NotAtomByIdAction.hpp (added) * src/Actions/SelectionAction/NotMoleculeByIdAction.cpp (added) * src/Actions/SelectionAction/NotMoleculeByIdAction.hpp (added) * src/CommandLineParser.cpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) Merge branch 'SelectionActions' into ... Sun, 25 Jul 2010 18:24:40 GMT Frederik Heber [8d4100] * src/Actions/AtomAction/ChangeElementAction.cpp (modified) BUGFIX: AtomChangeElementAction wrongly expected vector of elements ... Sun, 25 Jul 2010 18:14:09 GMT Frederik Heber [39b639] * src/Actions/MapOfActions.cpp (modified) Lots of small fixes to MapOfActions: - MapOfActions::TypeEnumMap ... Sun, 25 Jul 2010 18:11:53 GMT Frederik Heber [8bc733] * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) BoxQuery contains Box not double[6]. - BUGFIX: ... Sun, 25 Jul 2010 18:11:02 GMT Frederik Heber [3037be] * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) WorldChangeBoxAction::performCall() - don't need cell_size from the ... Sun, 25 Jul 2010 18:06:17 GMT Frederik Heber [0ae36b] * src/Box.cpp (modified) Box::isInside() now uses MYEPSILON as additional boundary of the ... Sun, 25 Jul 2010 18:05:31 GMT Frederik Heber [85537a] * src/Actions/AtomAction/AddAction.cpp (modified) BUGFIX: AtomAddAction::performCall() expect vector of elements ... Sun, 25 Jul 2010 18:04:24 GMT Frederik Heber [e2f3114] * src/Actions/Action.cpp (modified) MissingValueException is not caught in Action::call() anymore. Sun, 25 Jul 2010 15:07:42 GMT Frederik Heber [7cd6e7] * 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) Add all possible versions of queries where the user is asked for ... Sun, 25 Jul 2010 15:07:07 GMT Frederik Heber [0ff6b5] * src/Box.cpp (modified) * src/Box.hpp (modified) Box::isInside() function added to check whether a given vector is ... Sun, 25 Jul 2010 15:06:27 GMT Frederik Heber [85f35e] * src/Actions/MapOfActions.hpp (modified) BUGFIX: setCurrentValue was not correctly templated. Fri, 23 Jul 2010 17:30:57 GMT Frederik Heber [0b0a20] * src/Actions/MapOfActions.cpp (modified) * src/Actions/MapOfActions.hpp (modified) * src/Exceptions/MissingValueException.cpp (added) * src/Exceptions/MissingValueException.hpp (added) Inserted all possible queries into MapOfActions. - ... Fri, 23 Jul 2010 17:30:12 GMT Frederik Heber [dde125] * src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified) SetOutputFormatsAction says which format it could not understand. Fri, 23 Jul 2010 17:29:39 GMT Frederik Heber [eeacbc] * src/UIElements/ValueStorage.cpp (modified) BUGFIX: ValueStorage::getDescription did not return the string from ... Fri, 23 Jul 2010 17:28:56 GMT Frederik Heber [6bf52f] * src/Actions/Action.hpp (modified) BUGFIX: default flag of call was NonInteractive instead of Interactive. Fri, 23 Jul 2010 16:28:28 GMT Frederik Heber [4e145c] * src/Actions/Action.cpp (modified) * src/Actions/Action.hpp (modified) * src/Actions/ActionSequence.cpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MapOfActions.hpp (modified) * src/Makefile.am (modified) Actions can now be called non-interactively, MissingValueException ... Fri, 23 Jul 2010 16:23:13 GMT Frederik Heber [655c98] * src/Actions/ActionHistory.cpp (modified) * src/Actions/ErrorAction.cpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/MethodAction.cpp (modified) Some derived Actions lacked return NULL in createDialog(). - ... Thu, 22 Jul 2010 22:02:54 GMT Frederik Heber [358577] * src/World.cpp (modified) Fixed used iterators in World::countSelected..() functions. Thu, 22 Jul 2010 22:02:37 GMT Frederik Heber [c46d63] * src/UIElements/Menu/TextMenu.cpp (modified) * src/UIElements/Menu/TextMenu.hpp (modified) TextMenu::LeaveAction still lacked createDialog(). Thu, 22 Jul 2010 22:02:01 GMT Frederik Heber [3731b4] * src/UIElements/CommandLineUI/CommandLineDialog.cpp (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) Fixed remainder of Dialog and derived classes for still present ... Thu, 22 Jul 2010 22:00:57 GMT Frederik Heber [7cd469] * src/Actions/MapOfActions.hpp (modified) Using ostringstream to convert all templated values in ... Thu, 22 Jul 2010 22:00:15 GMT Frederik Heber [30db64] * src/Exceptions/IllegalTypeException.cpp (modified) FIX: IllegalTypeException had wrong base constructor call (Math ... Thu, 22 Jul 2010 21:59:37 GMT Frederik Heber [80951de] * src/Actions/ActionHistory.cpp (modified) * src/Actions/ActionHistory.hpp (modified) * src/Actions/ActionSequence.cpp (modified) * src/Actions/ActionSequence.hpp (modified) * src/Actions/Calculation.hpp (modified) * src/Actions/Calculation_impl.hpp (modified) * src/Actions/ErrorAction.cpp (modified) * src/Actions/ErrorAction.hpp (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/MakroAction.hpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/ManipulateAtomsProcess.hpp (modified) * src/Actions/MethodAction.cpp (modified) * src/Actions/MethodAction.hpp (modified) * src/unittests/ActionSequenceTest.cpp (modified) Fixed all remaining Action's and derived classes that lacked ... Thu, 22 Jul 2010 21:29:39 GMT Frederik Heber [4c5aaf] * src/UIElements/ValueStorage.cpp (modified) * src/UIElements/ValueStorage.hpp (modified) Some fixes to class ValueStorage. - it's _std::_string Thu, 22 Jul 2010 21:27:52 GMT Frederik Heber [3e54d0] * src/Actions/CmdAction/VersionAction.cpp (modified) * src/Actions/CmdAction/VersionAction.hpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MapOfActions.hpp (modified) converted VersionAction to new createDialog() and implemented trivial ... Thu, 22 Jul 2010 21:22:18 GMT Frederik Heber [ff22c5] * src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.hpp (modified) converted SetOutputFormatsAction to new createDialog(). Thu, 22 Jul 2010 21:20:19 GMT Frederik Heber [aee3b1] * src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.hpp (modified) converted SetGaussianBasisAction to new createDialog() and ... Thu, 22 Jul 2010 21:16:38 GMT Frederik Heber [792597] * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.hpp (modified) converted SetDefaultNameAction to new createDialog() and implemented ... Thu, 22 Jul 2010 21:12:42 GMT Frederik Heber [22e780] * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.hpp (modified) converted ScaleBoxAction to new createDialog(). Thu, 22 Jul 2010 21:11:25 GMT Frederik Heber [bfe2c2] * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.hpp (modified) converted RepeatBoxAction to new createDialog(). Thu, 22 Jul 2010 21:10:03 GMT Frederik Heber [9a9b2a] * src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (modified) * src/Actions/WorldAction/RemoveSphereOfAtomsAction.hpp (modified) converted RemoveSphereOfAtomsAction to new createDialog(). Thu, 22 Jul 2010 21:08:38 GMT Frederik Heber [37c282] * src/Actions/WorldAction/OutputAction.cpp (modified) * src/Actions/WorldAction/OutputAction.hpp (modified) converted OutputAction to new createDialog(). Thu, 22 Jul 2010 21:07:35 GMT Frederik Heber [7882e9] * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/InputAction.hpp (modified) converted InputAction to new createDialog(). Thu, 22 Jul 2010 21:06:09 GMT Frederik Heber [1ba67d] * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.hpp (modified) converted CenterOnEdgeAction to new createDialog(). Thu, 22 Jul 2010 21:04:59 GMT Frederik Heber [8da96a] * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.hpp (modified) converted ChangeBoxAction to new createDialog(). Thu, 22 Jul 2010 21:03:25 GMT Frederik Heber [4aece0] * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.hpp (modified) converted CenterInBoxAction to new createDialog(). Thu, 22 Jul 2010 21:00:40 GMT Frederik Heber [805636] * src/Actions/WorldAction/BoundInBoxAction.cpp (modified) * src/Actions/WorldAction/BoundInBoxAction.hpp (modified) converted BoundInBoxAction to new createDialog(). Thu, 22 Jul 2010 20:59:33 GMT Frederik Heber [afd9f3] * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.hpp (modified) converted AddEmptyBoundaryAction to new createDialog().