# # ChangeLog for src # # Generated by Trac 1.6 # May 24, 2025, 3:02:21 PM Tue, 29 Apr 2014 12:42:22 GMT Frederik Heber [57388c9] * src/Python/PythonScripting.cpp (modified) * tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) * tests/regression/Options/Session/testsuite-options-store-session-python.at (modified) FIX: Test on skipping load/store session from python script was wrong ... Wed, 05 Mar 2014 19:47:43 GMT Frederik Heber [afbbfeb] * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * tests/Python/AllActions/options.dat (modified) FIX: Some python commands with default values threw asserts. - ... Tue, 04 Mar 2014 23:24:56 GMT Frederik Heber [cb32aa] * src/UIElements/Makefile.am (modified) DISTFIX: libMolecuilderFragmentationAutomation.la was included ... Tue, 04 Mar 2014 23:24:56 GMT Frederik Heber [6497a3] * src/UIElements/Views/Qt4/Plotting/Makefile.am (modified) DISTFIX: QwtPlotting had extra _ in QWTHEADER declaration. - this ... Mon, 03 Mar 2014 14:06:36 GMT Frederik Heber [eddab7] * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) FIX: getSummedShortRangeResults() usage of typename incompatible with ... Sun, 20 Oct 2013 11:45:34 GMT Frederik Heber [b47f9c] * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) FIX: WindowGrid_converter::addWindowOntoGrid() never used ... Sun, 20 Oct 2013 11:45:34 GMT Frederik Heber [e0cf82] * src/Fragmentation/Automation/SpecificFragmentController.cpp (modified) Cut down verbosity of SpecificFragmentController with ... Thu, 17 Oct 2013 07:24:42 GMT Frederik Heber [d29b31] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) Longrange energy is now also calculated for level 1. - level 1 sum ... Thu, 17 Oct 2013 07:24:40 GMT Frederik Heber [958312] * src/Graph/CyclicStructureAnalysis.cpp (modified) FIX: CyclicStructureAnalysis::InitializeToRoot() did not reset some ... Thu, 17 Oct 2013 07:24:25 GMT Frederik Heber [174f8b] * src/UIElements/Views/Qt4/QtFragmentList.cpp (modified) * src/UIElements/Views/Qt4/QtFragmentList.hpp (modified) Extending QtFragmentList to show value and contribution of summed ... Thu, 17 Oct 2013 07:24:25 GMT Frederik Heber [16893f] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/ClearFragmentationResultsAction.cpp (added) * src/Actions/FragmentationAction/ClearFragmentationResultsAction.def (added) * src/Actions/FragmentationAction/ClearFragmentationResultsAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) Added ClearFragmentationResultsAction. - As we retain summed ... Thu, 17 Oct 2013 07:24:25 GMT Frederik Heber [c8d13f5] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp (modified) * src/Fragmentation/Summation/IndexSet.hpp (modified) * src/Fragmentation/Summation/writeIndexedTable.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_IndexedEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat (modified) Summed up results are now handed-over to FragmentationResultContainer ... Thu, 17 Oct 2013 07:24:25 GMT Frederik Heber [47cee7] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Summation/HeaderPrinter.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/ValuePrinter.hpp (modified) * src/Fragmentation/Summation/writeIndexedTable.hpp (added) * src/Fragmentation/Summation/writeTable.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_IndexedEnergy.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) Writing out energy file with value and contribution per index set - ... Thu, 17 Oct 2013 07:24:06 GMT Frederik Heber [f58e56] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) Extracted cycle contribution calculation into distinct function. Thu, 17 Oct 2013 07:24:06 GMT Frederik Heber [0588e9] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/FragmentMolecule/pre/benzene.pdb (added) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) AnalyseFragmentationResultsAction now also calculates and prints ... Thu, 17 Oct 2013 07:24:06 GMT Frederik Heber [675cd6] * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/AllLevelSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summation_impl.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) (Orthogonal)Summator are notified via out-of-range matrixnr to omit ... Thu, 17 Oct 2013 07:24:06 GMT Frederik Heber [58952a] * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/ZeroInstance.hpp (modified) SetValue treats ZeroInstance as value special. - ZeroInstance in ... Thu, 17 Oct 2013 07:14:21 GMT Frederik Heber [955051] * src/Fragmentation/Summation/SetValues/Eigenvalues.cpp (modified) * src/Fragmentation/Summation/SetValues/Eigenvalues.hpp (modified) * src/Fragmentation/Summation/SetValues/Histogram.cpp (modified) * src/Fragmentation/Summation/SetValues/Histogram.hpp (modified) * src/Fragmentation/Summation/SetValues/IndexedVectors.cpp (modified) * src/Fragmentation/Summation/SetValues/IndexedVectors.hpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties_inline.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/EigenvaluesUnitTest.cpp (added) * src/Fragmentation/Summation/SetValues/unittests/EigenvaluesUnitTest.hpp (added) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.hpp (modified) Added (in)equality operators to all SetValues. - only Fragment and ... Mon, 14 Oct 2013 23:42:04 GMT Frederik Heber [e0ae58d] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp (modified) * src/Fragmentation/Summation/Containers/createMatrixNrLookup.cpp (modified) * src/Fragmentation/Summation/Containers/createMatrixNrLookup.hpp (modified) createMatrixNrLookup now requires a ValueMask. - adapted all ... Mon, 14 Oct 2013 23:42:04 GMT Frederik Heber [7d507c] * src/Fragmentation/Summation/SetValues/Histogram.cpp (modified) FIX: Histogram::superposeOtherHistogram() could not deal with empty ... Mon, 14 Oct 2013 23:42:04 GMT Frederik Heber [adb51ab] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified) * src/Helpers/defs.cpp (modified) * src/Helpers/defs.hpp (modified) FragmentationAction stores cycles to file and in ... Mon, 14 Oct 2013 23:42:03 GMT Frederik Heber [fe0cb8] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.def (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Fragmentation.hpp (modified) * src/Graph/CyclicStructureAnalysis.cpp (modified) * src/Graph/CyclicStructureAnalysis.hpp (modified) * tests/Python/AllActions/options.dat (modified) Added option DoCyclesFull to FragmentationAction. - FIX: ... Mon, 14 Oct 2013 23:42:03 GMT Frederik Heber [8dbcaf] * src/Graph/CyclicStructureAnalysis.cpp (modified) * src/Graph/CyclicStructureAnalysis.hpp (modified) * src/Graph/DepthFirstSearchAnalysis.cpp (modified) FIX: CyclicStructureAnalysis did not work correctly. - many errors ... Mon, 14 Oct 2013 23:42:03 GMT Frederik Heber [fb9f6d] * src/Atom/atom_graphnode.cpp (modified) FIX: GraphNode's operator<<() omitted commata between components. Mon, 14 Oct 2013 23:41:38 GMT Frederik Heber [b677ab] * src/UIElements/Views/Qt4/Plotting/QSeisPageRegistry.hpp (modified) * src/UIElements/Views/Qt4/Plotting/QSeisPlot.cpp (modified) * src/UIElements/Views/Qt4/Plotting/QSeisPlot.hpp (modified) * src/UIElements/Views/Qt4/QtFragmentList.cpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.hpp (modified) Added QSeisPlotPage to QtHomologyList. - spawning QSeisPlotCurves ... Mon, 14 Oct 2013 23:41:38 GMT Frederik Heber [f0964c] * src/Potentials/PotentialRegistry.cpp (modified) * src/Potentials/PotentialRegistry.hpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.hpp (modified) QtHomologyList also observes PotentialRegistry. - PotentialRegistry ... Mon, 14 Oct 2013 23:41:37 GMT Frederik Heber [4b2e05] * src/Potentials/CompoundPotential.hpp (modified) Made models of CompoundPotential const_iterable. Mon, 14 Oct 2013 23:41:35 GMT Frederik Heber [35302b] * m4/qwt.m4 (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Plotting/Makefile.am (added) * src/UIElements/Views/Qt4/Plotting/QListWidgetCurveItem.cpp (added) * src/UIElements/Views/Qt4/Plotting/QListWidgetCurveItem.hpp (added) * src/UIElements/Views/Qt4/Plotting/QScrollZoomer/ScrollBar.cpp (added) * src/UIElements/Views/Qt4/Plotting/QScrollZoomer/ScrollBar.hpp (added) * src/UIElements/Views/Qt4/Plotting/QScrollZoomer/ScrollZoomer.cpp (added) * src/UIElements/Views/Qt4/Plotting/QScrollZoomer/ScrollZoomer.hpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisCurveRegistry.cpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisCurveRegistry.hpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisData.cpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisData.hpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisPageRegistry.cpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisPageRegistry.hpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisPlot.cpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisPlot.hpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisPlotCurve.cpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisPlotCurve.hpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisPlotPage.cpp (added) * src/UIElements/Views/Qt4/Plotting/QSeisPlotPage.hpp (added) * src/UIElements/Views/Qt4/Plotting/XMLParser/QSeisXMLParser.cpp (added) * src/UIElements/Views/Qt4/Plotting/XMLParser/QSeisXMLParser.hpp (added) * src/UIElements/Views/Qt4/Plotting/XMLParser/QSeisXMLParser_plotcurve.cpp (added) * src/UIElements/Views/Qt4/Plotting/XMLParser/QSeisXMLParser_plotcurve.hpp (added) * src/UIElements/Views/Qt4/Plotting/XMLParser/QSeisXMLParser_plottype.cpp (added) * src/UIElements/Views/Qt4/Plotting/XMLParser/QSeisXMLParser_plottype.hpp (added) * tests/CodeChecks/testsuite-project-disclaimer.at (modified) Added many files from project Seismolo. - we either had the choice ... Sun, 06 Oct 2013 08:45:10 GMT Frederik Heber [c76b8b] * configure.ac (modified) * m4/qwt.m4 (added) * src/UIElements/Makefile.am (modified) Added check for qwt. - this is taken from the SIM project, i.e. ... Sun, 06 Oct 2013 08:45:08 GMT Frederik Heber [94453f1] * src/Potentials/EmpiricalPotential.hpp (modified) * src/Potentials/Specifics/ConstantPotential.cpp (modified) * src/Potentials/Specifics/ConstantPotential.hpp (modified) * src/Potentials/Specifics/FourBodyPotential_Improper.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Improper.hpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.hpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.cpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.hpp (modified) * src/Potentials/Specifics/PairPotential_Morse.cpp (modified) * src/Potentials/Specifics/PairPotential_Morse.hpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.hpp (modified) Added getCoordinator() to EmpiricalPotential interface. - ... Sat, 05 Oct 2013 09:33:18 GMT Frederik Heber [4e6a60] * src/Fragmentation/Homology/HomologyGraph.hpp (modified) * src/Potentials/InternalCoordinates/Coordinator.hpp (modified) * src/Potentials/InternalCoordinates/CoordinatorFactory.cpp (modified) * src/Potentials/InternalCoordinates/CoordinatorFactory.hpp (added) * src/Potentials/Makefile.am (modified) Added CoordinatorFactory that returns the correct Coordinator for a ... Sat, 05 Oct 2013 09:33:18 GMT Frederik Heber [291eca] * src/Potentials/InternalCoordinates/Coordinator.hpp (added) * src/Potentials/InternalCoordinates/CoordinatorFactory.cpp (added) * src/Potentials/InternalCoordinates/FourBody_ImproperAngle.cpp (added) * src/Potentials/InternalCoordinates/FourBody_ImproperAngle.hpp (added) * src/Potentials/InternalCoordinates/FourBody_TorsionAngle.cpp (added) * src/Potentials/InternalCoordinates/FourBody_TorsionAngle.hpp (added) * src/Potentials/InternalCoordinates/OneBody_Constant.cpp (added) * src/Potentials/InternalCoordinates/OneBody_Constant.hpp (added) * src/Potentials/InternalCoordinates/ThreeBody_Angle.cpp (added) * src/Potentials/InternalCoordinates/ThreeBody_Angle.hpp (added) * src/Potentials/InternalCoordinates/TwoBody_Length.cpp (added) * src/Potentials/InternalCoordinates/TwoBody_Length.hpp (added) * src/Potentials/Makefile.am (modified) Extracted all length,angle, ... function inside potentials into ... Sat, 05 Oct 2013 09:32:58 GMT Frederik Heber [a8f5d94] * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.hpp (modified) QtHomologyList is now a split with QTreeWidget and another widget. Sat, 05 Oct 2013 09:32:45 GMT Frederik Heber [d20ded] * src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/QtFragmentList.cpp (added) * src/UIElements/Views/Qt4/QtFragmentList.hpp (added) * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) FragmentResultContainer is Observable and displayed by ... Sat, 05 Oct 2013 09:32:07 GMT Frederik Heber [c792e0] * data/icons/Makefile.am (modified) * data/icons/molecuilder_logo.png (added) * data/icons/molecuildergui_logo.png (added) * src/UIElements/Qt4/QtMainWindow.cpp (modified) Added molecuilder logo to QApplication. Sat, 05 Oct 2013 09:31:54 GMT Frederik Heber [76e224] * src/UIElements/Qt4/QtMainWindow.cpp (modified) FIX: QTimeLine does not grow vertically anymore. Sat, 05 Oct 2013 09:31:54 GMT Frederik Heber [592d42] * data/icons/Makefile.am (modified) * data/icons/icon_domain.png (added) * data/icons/icon_dreiBein.png (added) * data/icons/icons.qrc (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) Added enable/disable for DreiBein and domain box. Sat, 05 Oct 2013 09:31:54 GMT Frederik Heber [5e4bfd] * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) QtInfoBox shows name of atom. Sat, 05 Oct 2013 09:31:54 GMT Frederik Heber [c34711] * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) FIX: FitPotentialAction did not check whether potential already exists. Sat, 05 Oct 2013 09:31:54 GMT Frederik Heber [38112d] * src/UIElements/Qt4/Query/StringQtQuery.cpp (modified) FIX: StringQtQuery did not use default value. Sat, 05 Oct 2013 09:31:54 GMT Frederik Heber [25ce49] * src/UIElements/Views/Qt4/QtTimeLine.cpp (modified) * src/UIElements/Views/Qt4/QtTimeLine.hpp (modified) FIX: QtTimeLine was not notified of TimeChanged of WorldTime. - ... Sat, 05 Oct 2013 09:31:54 GMT Frederik Heber [f130d4] * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/Query/AtomCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/AtomsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/BooleanCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/CommandLineUI/Query/DoubleCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/DoublesCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/EmptyCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/FileCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/FilesCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/IntCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/IntsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/MoleculeCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/MoleculesCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/RandomNumberDistribution_ParametersCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/RealSpaceMatrixCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/StringCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/StringsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/UnsignedIntCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/UnsignedIntsCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/VectorCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/VectorsCommandLineQuery.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/Qt4/Query/AtomQtQuery.cpp (modified) * src/UIElements/Qt4/Query/AtomsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoubleQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoublesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/ElementQtQuery.cpp (modified) * src/UIElements/Qt4/Query/ElementsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/EmptyQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FileQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/MoleculeQtQuery.cpp (modified) * src/UIElements/Qt4/Query/MoleculesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/QtQueryList.hpp (modified) * src/UIElements/Qt4/Query/RandomNumberDistribution_ParametersQtQuery.cpp (modified) * src/UIElements/Qt4/Query/RealSpaceMatrixQtQuery.cpp (modified) * src/UIElements/Qt4/Query/StringQtQuery.cpp (modified) * src/UIElements/Qt4/Query/StringsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorsQtQuery.cpp (modified) * src/UIElements/TextUI/Query/AtomTextQuery.cpp (modified) * src/UIElements/TextUI/Query/AtomsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/BooleanTextQuery.cpp (modified) * src/UIElements/TextUI/Query/DoubleTextQuery.cpp (modified) * src/UIElements/TextUI/Query/DoublesTextQuery.cpp (modified) * src/UIElements/TextUI/Query/ElementTextQuery.cpp (modified) * src/UIElements/TextUI/Query/ElementsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/EmptyTextQuery.cpp (modified) * src/UIElements/TextUI/Query/FileTextQuery.cpp (modified) * src/UIElements/TextUI/Query/FilesTextQuery.cpp (modified) * src/UIElements/TextUI/Query/IntTextQuery.cpp (modified) * src/UIElements/TextUI/Query/IntsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/MoleculeTextQuery.cpp (modified) * src/UIElements/TextUI/Query/MoleculesTextQuery.cpp (modified) * src/UIElements/TextUI/Query/RandomNumberDistribution_ParametersTextQuery.cpp (modified) * src/UIElements/TextUI/Query/RealSpaceMatrixTextQuery.cpp (modified) * src/UIElements/TextUI/Query/StringTextQuery.cpp (modified) * src/UIElements/TextUI/Query/StringsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/Query/UnsignedIntTextQuery.cpp (modified) * src/UIElements/TextUI/Query/UnsignedIntsTextQuery.cpp (modified) * src/UIElements/TextUI/Query/VectorTextQuery.cpp (modified) * src/UIElements/TextUI/Query/VectorsTextQuery.cpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) Qt's labels now show description as tool text. - had to streamline ... Sat, 05 Oct 2013 09:31:33 GMT Frederik Heber [07414d7] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) Changed atom ptr into atomicId_t param for atomInserted of GLWorld... ... Sat, 05 Oct 2013 09:30:38 GMT Frederik Heber [c60665] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) Rewrote Observer structure of GLMoleculeObject_bond. - renamed ... Sun, 29 Sep 2013 11:40:49 GMT Frederik Heber [917659] * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) FIX: GLMoleculeObject_atom just stores the atom's id, now ptr. Sun, 29 Sep 2013 11:40:49 GMT Frederik Heber [beadd0] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) Changed atom ptr into atomicId_t param for atomInserted of GLWorld... ... Sun, 29 Sep 2013 11:40:48 GMT Frederik Heber [8481f5] * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) FIX: Using signal/slots to notify other thread of new or removed shapes. Sun, 29 Sep 2013 11:40:48 GMT Frederik Heber [426c84] * src/UIElements/Views/Qt4/QtStatusBar.cpp (modified) * src/UIElements/Views/Qt4/QtStatusBar.hpp (modified) QtStatusBar::updateProcess() replaced by signal/slot mechanism. - ... Sun, 29 Sep 2013 11:40:48 GMT Frederik Heber [c48ac12] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) FIX: GLWorldScene and GLWorldView have atomRemoved with id not atom ... Sat, 21 Sep 2013 08:58:26 GMT Frederik Heber [4d4caf] * src/Potentials/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) DISTFIX: Did not delete csv files PartialNucleiChargeFitterUnitTest ... Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [27888f] * src/Tesselation/tesselation.cpp (modified) * src/Tesselation/tesselation.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (modified) Using Normals from tesselated surface instead of from Shapes. - ... Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [00eda9] * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) Added ShapeFactory::isBaseShape() to discern between BaseShapes. - ... Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [192397] * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeType.hpp (modified) Added new ShapeType molecule-surface. - uses getBoundingShape() of ... Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [87ec81] * src/Actions/ShapeAction/CombineShapesAction.cpp (modified) * src/Actions/ShapeAction/CreateShapeAction.cpp (modified) * src/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/ShapeRegistry.cpp (modified) * src/Shapes/ShapeRegistry.hpp (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Shapes/unittests/stubs/WorldSelectedMoleculesStub.cpp (added) * src/Shapes/unittests/stubs/moleculeStub.cpp (added) ShapeFactory removed from libMolecuilderShapes. - Factory is right ... Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [d5521e] * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) FIX: Made most ShapeFactory member function const. Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [aeb694] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/unittests/MoleculeUnitTest.cpp (modified) * src/unittests/MoleculeUnitTest.hpp (modified) Added molecule::getBoundingShape() (renamed old to ...Sphere()). - ... Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [f06cbb] * src/Shapes/Shape.cpp (modified) * src/Shapes/Shape_impl.hpp (modified) AndShape and OrShape now use Cacheable to store center and radius ... Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [52bb5a] * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.hpp (modified) Added clearing flag to QtHomologyList. Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [4d6662] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) FIX: Using signal/slots to notify other thread of new or removed shapes. Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [95c4e2] * src/Tesselation/ApproximateShapeArea.cpp (modified) FIX: ApproximateShapeArea::operator() needs to set the number of ... Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [25e18e7] * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.cpp (modified) FIX: Required qRegisterMetaType of bond::ptr. Thu, 19 Sep 2013 20:23:53 GMT Frederik Heber [12d946] * src/Actions/ActionQueue.cpp (modified) * src/Actions/CommandAction/LoadSessionAction.cpp (added) * src/Actions/CommandAction/LoadSessionAction.def (added) * src/Actions/CommandAction/LoadSessionAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Options/Session/testsuite-options-load-session-python.at (added) * tests/regression/Options/testsuite-options.at (modified) Implemented LoadSessionAction. - this it also used in ... Thu, 19 Sep 2013 20:23:53 GMT Frederik Heber [7e3f11a] * src/Makefile.am (modified) * src/Python/Makefile.am (added) * src/Python/PythonScripting.cpp (added) * src/Python/PythonScripting.hpp (added) * src/Python/PythonScripting_impl.hpp (moved) * src/UIElements/Makefile.am (modified) * src/builder_init.cpp (modified) Moved PythonScripting into own folder and created convenience ... Thu, 19 Sep 2013 20:23:53 GMT Frederik Heber [992839] * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) * src/Actions/toPythonString.cpp (added) * src/Actions/toPythonString.hpp (added) * tests/regression/Options/Session/post/complextest.py (added) * tests/regression/Options/Session/testsuite-options-store-session-python.at (modified) Added more complex python example to regression test of store ... Thu, 19 Sep 2013 20:23:53 GMT Frederik Heber [9e4655] * src/Actions/ActionQueue.cpp (modified) * src/Actions/CommandAction/StoreSessionAction.cpp (modified) * src/Actions/CommandAction/StoreSessionAction.def (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/Specific/SessionTypeValidator.cpp (added) * src/Parameters/Validators/Specific/SessionTypeValidator.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Options/Session/post/test.py (added) Added sessiontype option to StoreSessionAction. - added ... Thu, 19 Sep 2013 20:23:53 GMT Frederik Heber [f6ff216] * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) * tests/regression/Options/Session/post/test.sh (modified) FIX: Removed " " around every printed parameter. Thu, 19 Sep 2013 20:23:53 GMT Frederik Heber [27d0bc] * src/Actions/toCLIString.cpp (modified) * src/Actions/toCLIString.hpp (modified) Extended and fixed toCLIString for RealSpaceMatrix, element and vector<>. Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [477012] * src/Actions/Action.hpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/ActionSequence.cpp (modified) * src/Actions/ActionSequence.hpp (modified) * src/Actions/Action_impl_header.hpp (modified) * src/Actions/Action_impl_pre.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/MakroAction_impl_header.hpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/ManipulateAtomsProcess.hpp (modified) * src/Actions/MethodAction.cpp (modified) * src/Actions/MethodAction.hpp (modified) * src/Actions/Reaction.hpp (modified) * src/Actions/Reaction_impl.hpp (modified) * src/Actions/Reaction_impl_header.hpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.hpp (modified) Added Action::outputAsPython() and ActionQueue::outputAsPython(). - ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [9b56f34] * src/Actions/ActionSequence.cpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) * src/Actions/toCLIString.cpp (added) * src/Actions/toCLIString.hpp (added) ActionParameters need special format when given to CLI. - ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [bad589] * src/Actions/ActionQueue.cpp (modified) * src/Actions/CommandAction/StoreSessionAction.cpp (added) * src/Actions/CommandAction/StoreSessionAction.def (added) * src/Actions/CommandAction/StoreSessionAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Options/Session/post/test.sh (added) * tests/regression/Options/Session/testsuite-options-store-session.at (added) * tests/regression/Options/testsuite-options.at (modified) Added StoreSessionAction to store the current session to file. Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [46b181] * src/Actions/Action.hpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/ActionSequence.cpp (modified) * src/Actions/ActionSequence.hpp (modified) * src/Actions/Action_impl_header.hpp (modified) * src/Actions/Action_impl_pre.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/MakroAction_impl_header.hpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/ManipulateAtomsProcess.hpp (modified) * src/Actions/MethodAction.cpp (modified) * src/Actions/MethodAction.hpp (modified) * src/Actions/Reaction.hpp (modified) * src/Actions/Reaction_impl.hpp (modified) * src/Actions/Reaction_impl_header.hpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.hpp (modified) Added Action::outputAsCLI() and ActionQueue::outputAsCLI(). - ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [76096d] * src/Element/periodentafel.cpp (modified) * src/Fragmentation/EnergyMatrix.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (modified) * src/Fragmentation/analyzer.cpp (modified) * src/Parser/PcpParser_helper.cpp (modified) * src/Tesselation/BoundaryPolygonSet.cpp (modified) * src/Tesselation/boundary.cpp (modified) FIX: Several fixes found through CppCheck. - strncpy does not ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [f54cda] * src/Actions/Action.hpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/ManipulateAtomsProcess.hpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) Action::call() is private, replaced by ActionQueue::queueAction(). Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [c5177f] * src/Actions/Reaction.hpp (modified) * src/Actions/Reaction_impl.hpp (modified) FIX: Reaction's hasResult() and getResult() are const member functions. Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [05c989] * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) * src/UIElements/Menu/Qt4/QtMenuPipe.cpp (modified) * src/UIElements/Menu/TextMenu/ActionMenuItem.cpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) Actions are now called through ActionQueue. - Action::call() is ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [126867] * src/Actions/Action.cpp (modified) * src/Actions/Action.hpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/AtomsCalculation_impl.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/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/MakroAction.hpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/ManipulateAtomsProcess.hpp (modified) * src/Actions/MethodAction.cpp (modified) * src/Actions/MethodAction.hpp (modified) * src/Actions/OptionRegistry.hpp (modified) * src/Actions/Process.cpp (modified) * src/Actions/Process.hpp (modified) * src/Actions/Reaction.hpp (modified) * src/Actions/Reaction_impl.hpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/UIElements/Menu/TextMenu/TextMenu.hpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) * src/UIElements/TextUI/TextWindow.hpp (modified) * src/World.cpp (modified) Actions no longer register themselves, ActionQueue::addAction() ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [d649b7] * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/ActionRegistry.cpp (modified) * src/Actions/ActionRegistry.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/TextMenu/TextMenu.hpp (modified) * src/UIElements/Menu/getLastPosition.cpp (added) * src/UIElements/Menu/getLastPosition.hpp (added) Added functor getLastPosition, extracted from ActionRegistry. - ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [6367dd] * src/Actions/Action.cpp (modified) * src/Actions/ActionHistory.cpp (modified) * src/Actions/ActionHistory.hpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/RedoAction.cpp (modified) * src/Actions/UndoAction.cpp (modified) * src/Actions/pyMoleCuilder.cpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/Actions/unittests/ManipulateAtomsUnitTest.cpp (modified) * src/builder_init.cpp (modified) * src/cleanUp.cpp (modified) ActionHistory now is part of ActionQueue. - TESTFIX: changes to ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [b5b01e] * src/Actions/Action.cpp (modified) * src/Actions/Action.hpp (modified) * src/Actions/ActionHistory.cpp (modified) * src/Actions/ActionHistory.hpp (modified) * src/Actions/ActionParameters.hpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/ActionSequence.cpp (modified) * src/Actions/ActionSequence.hpp (modified) * src/Actions/ActionState.hpp (added) * src/Actions/Action_impl_header.hpp (modified) * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/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/AtomAction/RotateAroundOriginByAngleAction.cpp (modified) * src/Actions/AtomAction/SaveSelectedAtomsAction.cpp (modified) * src/Actions/AtomAction/TranslateAction.cpp (modified) * src/Actions/BondAction/BondAddAction.cpp (modified) * src/Actions/BondAction/BondRemoveAction.cpp (modified) * src/Actions/Calculation.hpp (modified) * src/Actions/Calculation_impl.hpp (modified) * src/Actions/CommandAction/BondLengthTableAction.cpp (modified) * src/Actions/CommandAction/ElementDbAction.cpp (modified) * src/Actions/CommandAction/FastParsingAction.cpp (modified) * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/CommandAction/HelpRedistributeAction.cpp (modified) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/CommandAction/VersionAction.cpp (modified) * src/Actions/CommandAction/WarrantyAction.cpp (modified) * src/Actions/ErrorAction.cpp (modified) * src/Actions/ErrorAction.hpp (modified) * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.hpp (modified) * src/Actions/FragmentationAction/ParseFragmentJobsAction.cpp (modified) * src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp (modified) * src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified) * src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified) * src/Actions/GraphAction/DestroyAdjacencyAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.hpp (modified) * src/Actions/GraphAction/UpdateMoleculesAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/MakroAction.hpp (modified) * src/Actions/MakroAction_impl_header.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/ChangeBondAngleAction.cpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.cpp (modified) * src/Actions/MoleculeAction/CopyAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/StretchBondAction.cpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified) * src/Actions/ParserAction/SaveSelectedAtomsAsExtTypesAction.cpp (modified) * src/Actions/ParserAction/SetOutputFormatsAction.cpp (modified) * src/Actions/ParserAction/SetParserParametersAction.cpp (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified) * src/Actions/PotentialAction/FitParticleChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/PotentialAction/ParseHomologiesAction.cpp (modified) * src/Actions/PotentialAction/SaveHomologiesAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp (modified) * src/Actions/Reaction.hpp (modified) * src/Actions/Reaction_impl.hpp (modified) * src/Actions/RedoAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/InvertAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/InvertMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Shapes/AllShapesAction.cpp (modified) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.cpp (modified) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.cpp (modified) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.cpp (modified) * src/Actions/ShapeAction/CombineShapesAction.cpp (modified) * src/Actions/ShapeAction/CreateShapeAction.cpp (modified) * src/Actions/ShapeAction/RemoveShapeAction.cpp (modified) * src/Actions/ShapeAction/RotateShapeAction.cpp (modified) * src/Actions/ShapeAction/StretchShapeAction.cpp (modified) * src/Actions/ShapeAction/TranslateShapeAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Actions/UndoAction.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/OutputAsAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/WorldAction/SetBoundaryConditionsAction.cpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.cpp (modified) * src/Actions/WorldAction/SetWorldTimeAction.cpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.hpp (modified) ActionState extracted into own header file, rename Action::state_ptr ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [f92ef3] * src/Actions/Action.hpp (modified) * src/Actions/ActionParameters.hpp (added) * src/Actions/Makefile.am (modified) Extracted ActionParameters into own header file. Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [ed3944] * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Parameters/Validators/Specific/ActionNameValidator.cpp (modified) ActionQueue contains now ptr to ActionRegistry to allow forward ref ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [d67e6c] * src/Fragmentation/defs.hpp (modified) FIX: Changed inclusion guards of Fragmentation/defs.hpp to allow for ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [671a47] * src/Helpers/defs.hpp (modified) FIX: Converted Helpers/defs.hpp with dos2unix. Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [40ec38] * src/Analysis/unittests/AnalysisBondsUnitTest.cpp (modified) FIX: AnalysisBondsUnitTest did not check numbers numerically. Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [0c8056] * src/Actions/Action.cpp (modified) * src/Actions/Action.hpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/Action_impl_python.hpp (modified) * src/Actions/AtomsCalculation_impl.hpp (modified) * src/Actions/Calculation.hpp (modified) * src/Actions/Calculation_impl.hpp (modified) * src/Actions/CommandAction/HelpRedistributeAction.cpp (modified) * src/Actions/ErrorAction.cpp (modified) * src/Actions/ErrorAction.hpp (modified) * src/Actions/MakroAction.cpp (modified) * src/Actions/MakroAction.hpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/ManipulateAtomsProcess.cpp (modified) * src/Actions/ManipulateAtomsProcess.hpp (modified) * src/Actions/MethodAction.cpp (modified) * src/Actions/MethodAction.hpp (modified) * src/Actions/Process.cpp (modified) * src/Actions/Process.hpp (modified) * src/Actions/Reaction.hpp (modified) * src/Actions/Reaction_impl.hpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) * src/World.cpp (modified) Actions now get ptr to ActionRegistry in cstor. - this is the last ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [a6ceab] * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/ActionRegistry.cpp (modified) * src/Actions/ActionRegistry.hpp (modified) FIX: ActionRegistry's function now get ref to token string. Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [690741] * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/OptionRegistry.cpp (modified) * src/Actions/unittests/ActionRegistryUnitTest.cpp (modified) * src/Actions/unittests/ActionRegistryUnitTest.hpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.cpp (modified) * src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.hpp (modified) * src/UIElements/Menu/Menu.cpp (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.cpp (modified) * src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.hpp (modified) * src/cleanUp.cpp (modified) Added getListOfActions() and getActionsTrait() to completely wrap ... Thu, 19 Sep 2013 20:23:52 GMT Frederik Heber [1d3563] * src/Actions/Action.cpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) * src/Parameters/Validators/Specific/ActionNameValidator.cpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) * src/UIElements/Menu/Qt4/QtMenuPipe.cpp (modified) * src/UIElements/Menu/TextMenu/ActionMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/TextMenu.hpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) Main functions of ActionRegistry are now tunneled through ActionQueue. Thu, 19 Sep 2013 20:23:51 GMT Frederik Heber [628577] * src/Actions/Action.cpp (modified) * src/Actions/ActionQueue.cpp (added) * src/Actions/ActionQueue.hpp (added) * src/Actions/ActionRegistry.cpp (modified) * src/Actions/ActionRegistry.hpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MakroAction_impl_pre.hpp (modified) * src/Actions/OptionRegistry.cpp (modified) * src/Actions/Reaction_impl_pre.hpp (modified) * src/Actions/pyMoleCuilder.cpp (modified) * src/Actions/unittests/ActionRegistryUnitTest.cpp (modified) * src/Actions/unittests/ActionRegistryUnitTest.hpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/Actions/unittests/AtomsCalculationUnitTest.cpp (modified) * src/Actions/unittests/ManipulateAtomsUnitTest.cpp (modified) * src/Parameters/Validators/Specific/ActionNameValidator.cpp (modified) * src/PythonScripting.hpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) * src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.cpp (modified) * src/UIElements/Menu/Menu.cpp (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * src/UIElements/Menu/Qt4/QtMenuPipe.cpp (modified) * src/UIElements/Menu/TextMenu/ActionMenuItem.cpp (modified) * src/UIElements/Menu/TextMenu/TextMenu.hpp (modified) * src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.cpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) * src/cleanUp.cpp (modified) Introduced ActionQueue which contains internal ActionRegistry. - ... Thu, 19 Sep 2013 20:22:55 GMT Frederik Heber [732507] * src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Automation/SpecificFragmentController.cpp (modified) * src/Fragmentation/Automation/SpecificFragmentController.hpp (modified) * src/Fragmentation/Automation/SpecificFragmentController_ResultContainer_impl.hpp (added) * src/Fragmentation/Automation/SpecificFragmentController_impl.hpp (deleted) * src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) SpecificFragmentController now contains template ResultContainer. - ... Thu, 19 Sep 2013 20:21:37 GMT Frederik Heber [1e5f84] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) FragmentationAutomationAction does long-range jobs now depending on ... Thu, 19 Sep 2013 20:10:24 GMT Frederik Heber [f6c19d] * src/Fragmentation/Automation/VMGDebugGridFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp (modified) * src/Jobs/InterfaceVMGDebugGridJob.hpp (modified) * src/Jobs/VMGDebugGridJob.cpp (modified) * src/Jobs/VMGDebugGridJob.hpp (modified) * src/Jobs/VMGJob.hpp (modified) InterfaceVMGDebugJob now also uses optionally open boundary (FAS ... Thu, 15 Aug 2013 08:41:17 GMT Frederik Heber [ee9018] * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) InterfaceVMGJob now may also use open boundary (FAS instead of CS). ... Thu, 15 Aug 2013 08:41:17 GMT Frederik Heber [d9d028] * src/Jobs/WindowGrid_converter.cpp (modified) * src/Jobs/WindowGrid_converter.hpp (modified) FIX: addGridOntoWindow() now working, too. - with this open ... Thu, 15 Aug 2013 08:41:17 GMT Frederik Heber [27ef5c] * src/Jobs/WindowGrid_converter.cpp (modified) * src/Jobs/WindowGrid_converter.hpp (modified) Density is now correctly written onto grid with both periodic and ... Thu, 15 Aug 2013 08:41:17 GMT Frederik Heber [e8e472b] * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/VMGDebugGridJob.cpp (modified) * src/Jobs/VMGJob.cpp (modified) Changes in VMG interface. - discretization schemes moved from ... Thu, 15 Aug 2013 08:40:56 GMT Frederik Heber [049d4a] * src/Jobs/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) FIX: libMolecuilderUI's dependencies are now completely satisfied. ... Mon, 12 Aug 2013 15:16:39 GMT Frederik Heber [938e62] * src/UIElements/Makefile.am (modified) FIX: libMolecuilderPotentials.la is always compiled, we just remove ... Mon, 12 Aug 2013 11:30:33 GMT Frederik Heber [f5724f] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitParticleChargesAction.cpp (moved) * src/Actions/PotentialAction/FitParticleChargesAction.def (moved) * src/Actions/PotentialAction/FitParticleChargesAction.hpp (moved) * src/Actions/PotentialAction/FitPotentialAction.cpp (moved) * src/Actions/PotentialAction/FitPotentialAction.def (moved) * src/Actions/PotentialAction/FitPotentialAction.hpp (moved) * src/Actions/PotentialAction/ParseHomologiesAction.cpp (moved) * src/Actions/PotentialAction/ParseHomologiesAction.def (moved) * src/Actions/PotentialAction/ParseHomologiesAction.hpp (moved) * src/Actions/PotentialAction/SaveHomologiesAction.cpp (moved) * src/Actions/PotentialAction/SaveHomologiesAction.def (moved) * src/Actions/PotentialAction/SaveHomologiesAction.hpp (moved) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Potential/FitParticleCharges/pre/homology_grid.dat (moved) * tests/regression/Potential/FitParticleCharges/pre/water.pdb (moved) * tests/regression/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at (moved) * tests/regression/Potential/FitPotential/pre/angle_homology.dat (moved) * tests/regression/Potential/FitPotential/pre/harmonic_homology.dat (moved) * tests/regression/Potential/FitPotential/pre/improper_homology.dat (moved) * tests/regression/Potential/FitPotential/pre/length_homology.dat (moved) * tests/regression/Potential/FitPotential/pre/lj_homology.dat (moved) * tests/regression/Potential/FitPotential/pre/torsion_homology.dat (moved) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (moved) * tests/regression/Potential/testsuite-potential.at (added) * tests/regression/testsuite.at (modified) Moved all FragmentationActions related to potentials into own menu ... Mon, 12 Aug 2013 11:30:33 GMT Frederik Heber [353326] * src/Atom/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Filling/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) FIX: Changed LIBADDs and LDADDs to get rid of libtool patching. - ...