# # ChangeLog for tests # # Generated by Trac 1.4.4 # Apr 19, 2025, 11:03:09 AM Thu, 03 Mar 2016 12:48:57 GMT Frederik Heber [835b53] * tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) TESTFIX: Needed to check whether long-range capability is compiled ... Thu, 03 Mar 2016 12:48:14 GMT Frederik Heber [2edf77] * src/Bond/AdjacencyMatcher/Makefile.am (modified) * src/Tesselation/TriangleMatcher/Makefile.am (modified) * tests/regression/adjacencymatcher.in (modified) * tests/regression/trianglematcher.in (modified) DISTFIX: Added AdjacencyMatcher and TriangleMatcher noinst targets. ... Wed, 02 Mar 2016 10:26:53 GMT Frederik Heber [af340c] * tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at (added) * tests/GuiChecks/Filling/testsuite-filling.at (modified) * tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/GuiChecks/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (moved) * tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Brought GuiChecks up to speed again. - regression tests ... Sun, 28 Feb 2016 18:00:02 GMT Frederik Heber [df0c80] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/Actions/FillAction/FillVolumeAction.cpp (modified) * src/Filling/Makefile.am (modified) * src/Filling/Predicates/IsCloseEnoughToSurface_FillPredicate.cpp (added) * src/Filling/Predicates/IsCloseEnoughToSurface_FillPredicate.hpp (added) * src/Filling/Predicates/IsInsideSurface_FillPredicate.cpp (modified) * src/Filling/Preparators/BaseFillerPreparator.cpp (modified) * src/Filling/Preparators/BaseFillerPreparator.hpp (modified) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at (modified) FIX: Filling actions did not use minimum distance for tesselated ... Sun, 28 Feb 2016 18:00:02 GMT Frederik Heber [b9d387] * tests/regression/Filling/RegularGrid/post/amylose_filled_water.pdb (added) * tests/regression/Filling/RegularGrid/pre/amylose_straightened_more.pdb (added) * tests/regression/Filling/RegularGrid/pre/water.pdb (added) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-minimum-distance-to-surface.at (added) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Added regression test for fill-regular-grid that with minimum ... Sun, 28 Feb 2016 17:59:42 GMT Frederik Heber [50d49d] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (moved) * src/Actions/PotentialAction/FitPartialChargesAction.def (moved) * src/Actions/PotentialAction/FitPartialChargesAction.hpp (moved) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at (moved) * tests/GuiChecks/Potential/testsuite-potential.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (moved) * tests/regression/Potential/FitPartialCharges/pre/water.pdb (moved) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (moved) * tests/regression/Potential/testsuite-potential.at (modified) FIX: Renamed FitParticleCharges -> FitPartialCharges. - fitting ... Thu, 11 Feb 2016 08:06:49 GMT Frederik Heber [a0fa14] * tests/GuiChecks/adjacencymatcher.in (modified) * tests/GuiChecks/trianglematcher.in (modified) * tests/regression/adjacencymatcher.in (modified) * tests/regression/trianglematcher.in (modified) FIX: Fixed wrong paths for adjacency and trianglematcher in ... Thu, 11 Feb 2016 08:03:36 GMT Frederik Heber [d93d2c] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenhistogram.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenvalues.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Energy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Forces.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_IndexedEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_LongRangeForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_VMGForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenhistogram.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenvalues.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Energy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Forces.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_IndexedEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGForces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenhistogram.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenvalues.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Energy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Forces.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) FIX: Long-range forces were not added onto atom's forces. - this ... Tue, 09 Feb 2016 07:11:37 GMT Frederik Heber [7daf73] * src/Analysis/analysis_correlation.cpp (modified) * src/LinkedCell/LinkedCell.cpp (modified) * src/LinkedCell/LinkedCell_View.cpp (modified) * src/LinkedCell/types.hpp (modified) * src/LinkedCell/unittests/LinkedCellUnitTest.cpp (modified) * src/LinkedCell/unittests/LinkedCell_ViewUnitTest.cpp (modified) * tests/regression/Molecules/Remove/post/id0_2_missing.pdb (modified) * tests/regression/Molecules/Remove/post/water_box.pdb (modified) LinkedCell's LinkedList is now a vector and no longer a set. - this ... Tue, 09 Feb 2016 07:11:37 GMT Frederik Heber [87cadb] * tests/regression/Molecules/BondFile/pre/silica.dbond.0000 (modified) * tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) TESTS: Trimmed down TREMOLO dbond regression test. Tue, 09 Feb 2016 07:11:37 GMT Frederik Heber [d72064] * tests/regression/Selection/Molecules/PopMoleculeSelection/post/box.xyz (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/empty.xyz (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/id2_4_missing.xyz (deleted) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/water_id2_4.xyz (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/pre/box.xyz (modified) TESTS: Trimmed down PopMoleculesSelection regression test. - this ... Tue, 09 Feb 2016 07:11:35 GMT Frederik Heber [b40690] * doc/userguide/userguide.xml (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.def (modified) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.def (modified) * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/FunctionApproximation/FunctionApproximation.hpp (modified) * src/Potentials/PotentialTrainer.cpp (modified) * src/Potentials/PotentialTrainer.hpp (modified) * tests/Python/AllActions/options.dat (modified) Fit..PotentialAction now allow setting maximum number of optimization ... Tue, 09 Feb 2016 07:10:23 GMT Frederik Heber [b8f2ea] * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/FunctionApproximation/FunctionApproximation.hpp (modified) * src/Potentials/PotentialTrainer.cpp (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) FIX: PotentialTrainer did not use user-specified threshold so far. ... Tue, 02 Feb 2016 17:50:29 GMT Frederik Heber [3690e4] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/ResultContainer_impl.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) * src/Fragmentation/Summation/Containers/MPQCDataFused.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataFused.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataMap.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (modified) * src/Fragmentation/Summation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/FragmentForces.cpp (added) * src/Fragmentation/Summation/SetValues/FragmentForces.hpp (added) * src/Fragmentation/Summation/SetValues/Makefile.am (modified) * src/Jobs/ChargeSmearer.cpp (added) * src/Jobs/ChargeSmearer.hpp (added) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCCommandJob.cpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) * src/Jobs/WindowGrid_converter.hpp (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Plotting/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * tests/Python/AllActions/options.dat (modified) Merge branch 'Enhancing_Interdistance' into Candidate_v1.5.1 Sun, 31 Jan 2016 12:47:23 GMT Frederik Heber [e38750] * tests/GuiChecks/atlocal.in (modified) Merge branch 'Fix_molecuilderguitest_with_valgrind' into Candidate_v1.5.1 Sun, 31 Jan 2016 12:47:12 GMT Frederik Heber [d26fb7] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Actions/WorldAction/SetBoundaryConditionsAction.def (modified) * src/Element/element.cpp (modified) * src/Element/elements_db.cpp (modified) * src/Element/unittests/ElementUnitTest.cpp (modified) * src/Fragmentation/Exporters/SaturatedBond.cpp (modified) * src/Parameters/Specifics/Value_element.cpp (modified) * src/Parameters/Specifics/Value_elements.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/MpqcParser_Parameters.hpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp (modified) * tests/regression/Atoms/Add/post/test.in (modified) * tests/regression/Atoms/Remove/post/test.in (modified) * tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (modified) * tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (modified) * tests/regression/Parser/Mpqc/post/doublewater.in (modified) * tests/regression/Parser/Mpqc/post/empty.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) * tests/regression/Parser/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/Mpqc/post/testCLKS.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLKS.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/water.in (modified) * tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in (modified) Merge branch 'Better_HBondDistances' into Candidate_v1.5.1 Tue, 13 Oct 2015 20:14:33 GMT Frederik Heber [17e4fd] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) * src/Jobs/WindowGrid_converter.hpp (modified) * tests/Python/AllActions/options.dat (modified) Added new option DoSmearElectronicCharges to ... Mon, 12 Oct 2015 18:08:52 GMT Frederik Heber [ceaab1] * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/AddAction.def (modified) * src/Atom/atom.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * tests/regression/Atoms/Add/post/test.pdb (modified) AddAtom now adds a molecule (atom always associated with a molecule). ... Sun, 11 Oct 2015 07:11:38 GMT Frederik Heber [3b1c36] * src/Element/elements_db.cpp (modified) * tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (modified) * tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (modified) Entered HBondDistance results from VSpeShape into elements_db. - we ... Sun, 11 Oct 2015 07:11:38 GMT Frederik Heber [e3c4c5] * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/MpqcParser_Parameters.hpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * tests/regression/Atoms/Add/post/test.in (modified) * tests/regression/Atoms/Remove/post/test.in (modified) * tests/regression/Parser/Mpqc/post/doublewater.in (modified) * tests/regression/Parser/Mpqc/post/empty.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) * tests/regression/Parser/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/Mpqc/post/testCLKS.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_ascend_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLHF_n_mixed_ids.in (modified) * tests/regression/Parser/Mpqc/pre/testCLKS.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2.in (modified) * tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (modified) * tests/regression/Parser/Mpqc/pre/water.in (modified) * tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in (modified) * tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in (modified) MpqcParser additionally allows to save optimization jobs. - this is ... Sun, 11 Oct 2015 07:11:38 GMT Frederik Heber [d79ca1] * src/Actions/AtomAction/SaturateAction.cpp (modified) * tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (modified) * tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (modified) FIX: SaturateAction would use double instead of single hydrogen bond ... Sun, 11 Oct 2015 07:10:48 GMT Frederik Heber [dace6c] * tests/GuiChecks/atlocal.in (modified) FIX: tests/GuiChecks/atlocal lacked valgrind variable. - note that ... Thu, 13 Aug 2015 21:52:27 GMT Frederik Heber [57c253] * tests/CodeChecks/testsuite-config_h.at (modified) * tests/CodeChecks/testsuite-memdebug.at (modified) * tests/CodeChecks/testsuite-project-disclaimer.at (modified) TESTFIX: for source builds we need to exclude all moc'ed files from ... Thu, 13 Aug 2015 21:52:27 GMT Frederik Heber [65ca73] * tests/Fragmentations/Makefile.am (modified) * tests/JobMarket/Makefile.am (modified) * tests/Python/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) * tests/regression/Makefile.am (modified) DISTFIX: EXTRA_DIST in tests/../Makefile.ams depended on not yet set ... Fri, 07 Aug 2015 22:38:46 GMT Frederik Heber [d07a38] * tests/CodeChecks/testsuite-config_h.at (modified) FIX: AllPotentialHealder.hpp not excluded from CodeCheck config_h. ... Wed, 05 Aug 2015 17:32:13 GMT Frederik Heber [b9e47e] * tests/GuiChecks/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/GuiChecks/Molecules/Translation/testsuite-molecules-translation.at (modified) * utils/developer/createGuiChecks.sh (modified) TESTFIX: Marked molecule translation guicheck tests as XFAIL. - so ... Mon, 03 Aug 2015 15:03:34 GMT Frederik Heber [3532b7] * src/Bond/AdjacencyMatcher/Makefile.am (modified) * src/Tesselation/TriangleMatcher/Makefile.am (modified) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/adjacencymatcher.in (modified) * tests/GuiChecks/trianglematcher.in (modified) * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/trianglematcher.in (modified) * tests/regression/Makefile.am (modified) * tests/regression/adjacencymatcher.in (modified) * tests/regression/trianglematcher.in (modified) DISTFIX: adjacencymatcher and trianglematcher are check_PROGRAMS, not ... Wed, 29 Jul 2015 18:15:49 GMT Frederik Heber [c66ae6] * Makefile.am (modified) * configure.ac (modified) * src/Bond/AdjacencyMatcher/Adjacency.hpp (added) * src/Bond/AdjacencyMatcher/AdjacencyMatcher.cpp (added) * src/Bond/AdjacencyMatcher/Makefile.am (added) * src/Tesselation/TriangleMatcher/TriangleMatcher.cpp (modified) * tests/GuiChecks/Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at (added) * tests/GuiChecks/Bond/testsuite-bond.at (modified) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/GuiChecks/Tesselation/TriangleMatcher/testsuite-tesselation-trianglematcher.at (modified) * tests/GuiChecks/adjacencymatcher.in (added) * tests/regression/Bond/AdjacencyMatcher/pre/notequal.adj (added) * tests/regression/Bond/AdjacencyMatcher/pre/notequal2.adj (added) * tests/regression/Bond/AdjacencyMatcher/pre/test.adj (added) * tests/regression/Bond/AdjacencyMatcher/pre/test2.adj (added) * tests/regression/Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at (added) * tests/regression/Bond/testsuite-bond.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Tesselation/TriangleMatcher/testsuite-tesselation-trianglematcher.at (modified) * tests/regression/adjacencymatcher.in (added) TESTFIX: Added AdjacencyMatcher to correctly compare .adj files in ... Tue, 28 Jul 2015 14:03:59 GMT Frederik Heber [f7054c] * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) TESTFIX: selection molecule by name had escaped ticks. - also ... Tue, 28 Jul 2015 14:03:59 GMT Frederik Heber [c56922] * tests/GuiChecks/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) TESTFIX: regression test DepthFirstSearch had extra linebreak. Tue, 28 Jul 2015 14:03:59 GMT Frederik Heber [024c65] * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) TESTFIX: atom selection regression tests with shapes were very noisy ... Tue, 28 Jul 2015 14:03:59 GMT Frederik Heber [7a0456] * tests/GuiChecks/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) TESTFIX: regression test SubgraphDissection Redo was broken. - also ... Tue, 28 Jul 2015 14:03:59 GMT Frederik Heber [42b40a] * configure.ac (modified) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Tesselation/TriangleMatcher/testsuite-tesselation-trianglematcher.at (added) * tests/GuiChecks/trianglematcher.in (added) Added TriangleMatcher to safely compare tesselation .dat files. - ... Tue, 28 Jul 2015 13:42:52 GMT Frederik Heber [561b94] * tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (modified) * tests/regression/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (modified) FIX: tests/regression FragmentationAutomation had a white space after ... Tue, 28 Jul 2015 13:42:51 GMT Frederik Heber [f27c2c] * tests/GuiChecks/Makefile.am (modified) FIX: Added molecuilderguitest to testsuite dependencies. Tue, 28 Jul 2015 13:42:43 GMT Frederik Heber [7d146a] * Makefile.am (modified) * configure.ac (modified) * src/Tesselation/TriangleMatcher/Makefile.am (added) * src/Tesselation/TriangleMatcher/Triangle.hpp (added) * src/Tesselation/TriangleMatcher/TriangleMatcher.cpp (added) * src/Tesselation/TriangleMatcher/types.hpp (added) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/GuiChecks/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/GuiChecks/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/GuiChecks/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) * tests/GuiChecks/Tesselation/testsuite-tesselation.at (modified) * tests/Tesselations/Convex/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (modified) * tests/Tesselations/Convex/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (modified) * tests/Tesselations/Convex/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (modified) * tests/Tesselations/Convex/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (modified) * tests/Tesselations/Convex/amylose/testsuite-amylose.at (modified) * tests/Tesselations/Convex/benzene/testsuite-benzene.at (modified) * tests/Tesselations/Convex/cholesterol/testsuite-cholesterol.at (modified) * tests/Tesselations/Convex/cycloheptane/testsuite-cycloheptane.at (modified) * tests/Tesselations/Convex/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (modified) * tests/Tesselations/Convex/glucose/testsuite-glucose.at (modified) * tests/Tesselations/Convex/heptan/testsuite-heptan.at (modified) * tests/Tesselations/Convex/isoleucine/testsuite-isoleucine.at (modified) * tests/Tesselations/Convex/neohexane/testsuite-neohexane.at (modified) * tests/Tesselations/Convex/proline/testsuite-proline.at (modified) * tests/Tesselations/Convex/putrescine/testsuite-putrescine.at (modified) * tests/Tesselations/Convex/tartaric_acid/testsuite-tartaric_acid.at (modified) * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (modified) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (modified) * tests/Tesselations/NonConvex/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (modified) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (modified) * tests/Tesselations/NonConvex/benzene/testsuite-benzene.at (modified) * tests/Tesselations/NonConvex/cholesterol/testsuite-cholesterol.at (modified) * tests/Tesselations/NonConvex/cycloheptane/testsuite-cycloheptane.at (modified) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (modified) * tests/Tesselations/NonConvex/glucose/testsuite-glucose.at (modified) * tests/Tesselations/NonConvex/heptan/testsuite-heptan.at (modified) * tests/Tesselations/NonConvex/isoleucine/testsuite-isoleucine.at (modified) * tests/Tesselations/NonConvex/neohexane/testsuite-neohexane.at (modified) * tests/Tesselations/NonConvex/proline/testsuite-proline.at (modified) * tests/Tesselations/NonConvex/putrescine/testsuite-putrescine.at (modified) * tests/Tesselations/NonConvex/tartaric_acid/testsuite-tartaric_acid.at (modified) * tests/Tesselations/trianglematcher.in (added) * tests/regression/Makefile.am (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) * tests/regression/Tesselation/TriangleMatcher/pre/convex.dat (added) * tests/regression/Tesselation/TriangleMatcher/pre/convex_none.dat (added) * tests/regression/Tesselation/TriangleMatcher/pre/convex_other.dat (added) * tests/regression/Tesselation/TriangleMatcher/testsuite-tesselation-trianglematcher.at (added) * tests/regression/Tesselation/testsuite-tesselation.at (modified) * tests/regression/trianglematcher.in (added) Added TriangleMatcher to safely compare tesselation .dat files. - ... Thu, 23 Jul 2015 22:34:39 GMT Frederik Heber [599b32] * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cube.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cylinder.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-everywhere.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-micelle.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-nowhere.at (modified) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-sphere.at (modified) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cube.at (modified) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cylinder.at (modified) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-everywhere.at (modified) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-nowhere.at (modified) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-sphere.at (modified) * tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (modified) * tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) * utils/developer/createGuiChecks.sh (modified) FIX: createGuiChecks can handle multi-lines. - also we reduce ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [068a85] * tests/Python/CommandHelp/testsuite-python-commandhelp.at (modified) FIX: print on CommandHelp("help") not required in python regression ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [7774f7] * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) FIX: parser-parameters in regression tests basis and maxiter ... Tue, 23 Jun 2015 06:29:02 GMT Frederik Heber [23110a] * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) FIX: Regression test set-parameters-mpqc undo compared against wrong ... Thu, 11 Jun 2015 23:21:41 GMT Frederik Heber [dd6c07] * tests/GuiChecks/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at (added) * tests/GuiChecks/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (added) * tests/GuiChecks/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (added) * tests/GuiChecks/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at (added) * tests/GuiChecks/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (added) * tests/GuiChecks/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (added) * tests/GuiChecks/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (added) * tests/GuiChecks/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (added) * tests/GuiChecks/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (added) * tests/GuiChecks/Analysis/testsuite-analysis.at (added) * tests/GuiChecks/Atoms/Add/testsuite-atoms-add.at (added) * tests/GuiChecks/Atoms/ChangeElement/testsuite-atoms-change-element.at (added) * tests/GuiChecks/Atoms/Mirror/testsuite-atoms-mirror.at (added) * tests/GuiChecks/Atoms/Remove/testsuite-atoms-remove.at (added) * tests/GuiChecks/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (added) * tests/GuiChecks/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (added) * tests/GuiChecks/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (added) * tests/GuiChecks/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (added) * tests/GuiChecks/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (added) * tests/GuiChecks/Atoms/Translation/testsuite-atoms-translation.at (added) * tests/GuiChecks/Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at (added) * tests/GuiChecks/Atoms/testsuite-atoms.at (added) * tests/GuiChecks/Bond/Add/testsuite-bond-add.at (added) * tests/GuiChecks/Bond/Add/testsuite-bond-add_multiple.at (added) * tests/GuiChecks/Bond/Remove/testsuite-bond-remove.at (added) * tests/GuiChecks/Bond/Remove/testsuite-bond-remove_multiple.at (added) * tests/GuiChecks/Bond/testsuite-bond.at (added) * tests/GuiChecks/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (added) * tests/GuiChecks/Domain/BoundInBox/testsuite-domain-bound-in-box.at (added) * tests/GuiChecks/Domain/CenterInBox/testsuite-domain-center-in-box.at (added) * tests/GuiChecks/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (added) * tests/GuiChecks/Domain/ChangeBox/testsuite-domain-change-box.at (added) * tests/GuiChecks/Domain/RepeatBox/testsuite-domain-repeat-box.at (added) * tests/GuiChecks/Domain/ScaleBox/testsuite-domain-scale-box.at (added) * tests/GuiChecks/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at (added) * tests/GuiChecks/Domain/testsuite-domain.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cube.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cylinder.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-everywhere.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-micelle.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-nowhere.at (added) * tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-sphere.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cube.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cylinder.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-everywhere.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-nowhere.at (added) * tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-sphere.at (added) * tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at (added) * tests/GuiChecks/Filling/RegularGrid/testsuite-fill-regular-grid.at (added) * tests/GuiChecks/Filling/SuspendInWater/testsuite-suspend-in-water.at (added) * tests/GuiChecks/Filling/testsuite-filling.at (added) * tests/GuiChecks/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (added) * tests/GuiChecks/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (added) * tests/GuiChecks/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (added) * tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (added) * tests/GuiChecks/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at (added) * tests/GuiChecks/Fragmentation/testsuite-fragmentation.at (added) * tests/GuiChecks/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at (added) * tests/GuiChecks/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (added) * tests/GuiChecks/Graph/DestroyAdjacency/testsuite-graph-destroy-adjacency.at (added) * tests/GuiChecks/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at (added) * tests/GuiChecks/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (added) * tests/GuiChecks/Graph/testsuite-graph.at (added) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (added) * tests/GuiChecks/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (added) * tests/GuiChecks/Molecules/ChangeBondAngle/testsuite-molecules-change-bond-angle.at (added) * tests/GuiChecks/Molecules/Copy/testsuite-molecules-copy-molecule.at (added) * tests/GuiChecks/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (added) * tests/GuiChecks/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (added) * tests/GuiChecks/Molecules/Remove/testsuite-molecules-remove.at (added) * tests/GuiChecks/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (added) * tests/GuiChecks/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (added) * tests/GuiChecks/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (added) * tests/GuiChecks/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (added) * tests/GuiChecks/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (added) * tests/GuiChecks/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (added) * tests/GuiChecks/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (added) * tests/GuiChecks/Molecules/StretchBond/testsuite-molecules-stretch-bond.at (added) * tests/GuiChecks/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (added) * tests/GuiChecks/Molecules/Translation/testsuite-molecules-translation.at (added) * tests/GuiChecks/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (added) * tests/GuiChecks/Molecules/testsuite-molecules.at (added) * tests/GuiChecks/Options/BondLengthTable/testsuite-options-bond-length-table.at (added) * tests/GuiChecks/Options/ElementsDb/testsuite-options-elements-db.at (added) * tests/GuiChecks/Options/FastParsing/testsuite-options-fast-parsing.at (added) * tests/GuiChecks/Options/Help/testsuite-options-help.at (added) * tests/GuiChecks/Options/SetDefaultName/testsuite-options-set-default-name.at (added) * tests/GuiChecks/Options/SetWorldTime/testsuite-options-set-world-time.at (added) * tests/GuiChecks/Options/Verbosity/testsuite-options-verbosity.at (added) * tests/GuiChecks/Options/Warranty/testsuite-options-warranty.at (added) * tests/GuiChecks/Options/testsuite-options.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-empty.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-load.at (added) * tests/GuiChecks/Parser/Mpqc/testsuite-parser-mpqc-save.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-empty.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-load-multiply.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-load.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (added) * tests/GuiChecks/Parser/Pcp/testsuite-parser-pcp-save.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-empty.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-load-multiply.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-load-various.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-load.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-save.at (added) * tests/GuiChecks/Parser/Pdb/testsuite-parser-pdb-with-conects.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-empty.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-load.at (added) * tests/GuiChecks/Parser/Psi3/testsuite-parser-psi3-save.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at (added) * tests/GuiChecks/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (added) * tests/GuiChecks/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at (added) * tests/GuiChecks/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at (added) * tests/GuiChecks/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at (added) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (added) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (added) * tests/GuiChecks/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (added) * tests/GuiChecks/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (added) * tests/GuiChecks/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-empty.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-improper.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-load.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at (added) * tests/GuiChecks/Parser/Tremolo/testsuite-parser-tremolo-save.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-empty.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-load-various.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-load.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (added) * tests/GuiChecks/Parser/Xyz/testsuite-parser-xyz-save.at (added) * tests/GuiChecks/Parser/testsuite-parser.at (added) * tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at (added) * tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at (added) * tests/GuiChecks/Potential/testsuite-potential.at (added) * tests/GuiChecks/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (added) * tests/GuiChecks/RandomNumbers/Engine/testsuite-set-random-number-engine.at (added) * tests/GuiChecks/RandomNumbers/testsuite-randomnumbers.at (added) * tests/GuiChecks/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (added) * tests/GuiChecks/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (added) * tests/GuiChecks/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (added) * tests/GuiChecks/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (added) * tests/GuiChecks/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (added) * tests/GuiChecks/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id-multiple.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id-multiple.at (added) * tests/GuiChecks/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (added) * tests/GuiChecks/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at (added) * tests/GuiChecks/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (added) * tests/GuiChecks/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (added) * tests/GuiChecks/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (added) * tests/GuiChecks/Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at (added) * tests/GuiChecks/Selection/Atoms/PopAtomSelection/testsuite-selection-pop-atom-selection.at (added) * tests/GuiChecks/Selection/Atoms/PushAtomSelection/testsuite-selection-push-atom-selection.at (added) * tests/GuiChecks/Selection/Atoms/testsuite-selection-atoms.at (added) * tests/GuiChecks/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (added) * tests/GuiChecks/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (added) * tests/GuiChecks/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (added) * tests/GuiChecks/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (added) * tests/GuiChecks/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (added) * tests/GuiChecks/Selection/Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at (added) * tests/GuiChecks/Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at (added) * tests/GuiChecks/Selection/Molecules/testsuite-selection-molecules.at (added) * tests/GuiChecks/Selection/testsuite-selection.at (added) * tests/GuiChecks/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (added) * tests/GuiChecks/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (added) * tests/GuiChecks/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (added) * tests/GuiChecks/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (added) * tests/GuiChecks/Tesselation/testsuite-tesselation.at (added) * tests/GuiChecks/testsuite.at (modified) * tests/Makefile.am (modified) Added all new guichecks regression tests generated from ... Thu, 11 Jun 2015 23:21:41 GMT Frederik Heber [fae462] * tests/GuiChecks/Makefile.am (modified) * utils/developer/createGuiChecks.sh (added) Added script file to generate guichecks testsuite from regression ... Thu, 11 Jun 2015 23:21:40 GMT Frederik Heber [f3db60] * doc/userguide/userguide.xml (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/CommandAction/DryRunAction.cpp (added) * src/Actions/CommandAction/DryRunAction.def (added) * src/Actions/CommandAction/DryRunAction.hpp (added) * src/Actions/CommandAction/NoDryRunAction.cpp (added) * src/Actions/CommandAction/NoDryRunAction.def (added) * src/Actions/CommandAction/NoDryRunAction.hpp (added) * src/Actions/DryRunAdvocate.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/Options/DryRun/post/session.py (added) * tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at (added) * tests/regression/Options/DryRun/testsuite-options-dryrun.at (added) * tests/regression/Options/DryRun/testsuite-options-no-dryrun.at (added) * tests/regression/Options/testsuite-options.at (modified) Added DryRun and NoDryRun actions. - actions (un)set a flag inside ... Thu, 11 Jun 2015 23:21:40 GMT Frederik Heber [0907ad] * tests/GuiChecks/AddAtoms/pre/addscript.py (added) * tests/GuiChecks/AddAtoms/testsuite-addatoms.at (added) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/testsuite.at (modified) Added GuiCheck "AddAtoms". Thu, 11 Jun 2015 23:21:39 GMT Frederik Heber [0f0407] * Makefile.am (modified) * configure.ac (modified) * tests/GuiChecks/Makefile.am (added) * tests/GuiChecks/Testlauncher/pre/testscript.py (added) * tests/GuiChecks/Testlauncher/pre/testscript_multiple.py (added) * tests/GuiChecks/Testlauncher/testsuite-testlauncher-works.at (added) * tests/GuiChecks/atlocal.in (added) * tests/GuiChecks/molecuilder.in (added) * tests/GuiChecks/molecuilderguitest.in (added) * tests/GuiChecks/testsuite.at (added) * tests/Makefile.am (modified) Added testsuite "GuiChecks" with extra target guicheck. - this ... Sun, 17 May 2015 07:41:44 GMT Frederik Heber [22ac22a] * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) FIX: Fastparsing regression test contained one broken line. - this ... Fri, 13 Feb 2015 09:18:04 GMT Frederik Heber [88afc9] * doc/userguide/userguide.xml (modified) * src/Actions/BondAction/BondAddAction.cpp (modified) * src/Actions/BondAction/BondAddAction.def (modified) * src/Actions/BondAction/BondRemoveAction.cpp (modified) * src/Actions/BondAction/BondRemoveAction.def (modified) * tests/regression/Bond/Add/post/test_multiple.pdb (added) * tests/regression/Bond/Add/pre/test_multiple.pdb (added) * tests/regression/Bond/Add/testsuite-bond-add.at (modified) * tests/regression/Bond/Add/testsuite-bond-add_multiple.at (added) * tests/regression/Bond/Remove/post/test_multiple.pdb (added) * tests/regression/Bond/Remove/post/test_multiple_undo.pdb (added) * tests/regression/Bond/Remove/pre/test_multiple.pdb (added) * tests/regression/Bond/Remove/pre/test_multiple_undo.pdb (added) * tests/regression/Bond/Remove/testsuite-bond-remove.at (modified) * tests/regression/Bond/Remove/testsuite-bond-remove_multiple.at (added) * tests/regression/Bond/testsuite-bond.at (modified) * tests/regression/Makefile.am (modified) Enhanced add-bonds and remove-bonds to multiply selected pairs of ... Fri, 13 Feb 2015 09:17:52 GMT Frederik Heber [2fcef3] * doc/userguide/userguide.xml (modified) * src/Actions/AtomAction/SaturateAction.cpp (added) * src/Actions/AtomAction/SaturateAction.def (added) * src/Actions/AtomAction/SaturateAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Atoms/Saturate/post/carbon.xyz (added) * tests/regression/Atoms/Saturate/post/nitrogen.xyz (added) * tests/regression/Atoms/Saturate/post/saturated_carbon.xyz (added) * tests/regression/Atoms/Saturate/post/saturated_nitrogen.xyz (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) Added SaturateAction that uses SphericalPointDistribution. - added ... Tue, 10 Feb 2015 14:09:39 GMT Frederik Heber [605b92] * tests/Calculations/testsuite-calculations-1_2-dimethoxyethane.at (modified) * tests/Calculations/testsuite-calculations-1_2-dimethylbenzene.at (modified) * tests/Calculations/testsuite-calculations-2-methylcyclohexanone.at (modified) * tests/Calculations/testsuite-calculations-N_N-dimethylacetamide.at (modified) * tests/Calculations/testsuite-calculations-anthracene.at (modified) * tests/Calculations/testsuite-calculations-benzene.at (modified) * tests/Calculations/testsuite-calculations-cholesterol.at (modified) * tests/Calculations/testsuite-calculations-coronene.at (modified) * tests/Calculations/testsuite-calculations-cycloheptane.at (modified) * tests/Calculations/testsuite-calculations-dimethyl_bromomalonate.at (modified) * tests/Calculations/testsuite-calculations-glucose.at (modified) * tests/Calculations/testsuite-calculations-heptan.at (modified) * tests/Calculations/testsuite-calculations-isoleucine.at (modified) * tests/Calculations/testsuite-calculations-mpqc.at (modified) * tests/Calculations/testsuite-calculations-naphthalene.at (modified) * tests/Calculations/testsuite-calculations-neohexane.at (modified) * tests/Calculations/testsuite-calculations-phenanthrene.at (modified) * tests/Calculations/testsuite-calculations-proline.at (modified) * tests/Calculations/testsuite-calculations-putrescine.at (modified) * tests/Calculations/testsuite-calculations-tartaric_acid.at (modified) TESTFIX: Output for target "extracheck" in logs is not helpful if ... Tue, 10 Feb 2015 14:09:08 GMT Frederik Heber [c26617] * src/Atom/AtomicInfo.cpp (modified) * src/Atom/AtomicInfo.hpp (modified) * src/Bond/BondInfo.cpp (modified) * tests/regression/Molecules/Remove/post/water_box.pdb (modified) Undoing atom/molecule removal will also recreate bonds. - TESTFIX: ... Tue, 03 Feb 2015 08:01:55 GMT Frederik Heber [c0db90] * tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) * tests/regression/Options/Session/testsuite-options-store-session-python.at (modified) * tests/regression/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at (modified) FIX: We must use --help directly instead of --actionname in checking ... Mon, 02 Feb 2015 19:20:43 GMT Frederik Heber [55feff5] * src/Actions/CommandAction/HelpAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Removed extra option actionname from HelpAction. - this shortens ... Wed, 14 Jan 2015 21:03:24 GMT Frederik Heber [066442] * doc/userguide/userguide.xml (modified) * src/Actions/ActionRegistry.cpp (modified) * src/Actions/AtomAction/TranslateAction.def (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/TranslateAction.cpp (added) * src/Actions/MoleculeAction/TranslateAction.def (added) * src/Actions/MoleculeAction/TranslateAction.hpp (added) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load-multiply.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-multiply.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (modified) Added TranslateMolecule action. - added translate-molecule to ... Wed, 14 Jan 2015 21:03:24 GMT Frederik Heber [a84e8d] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.cpp (added) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.def (added) * src/Actions/SelectionAction/Molecules/PopMoleculesAction.hpp (added) * src/Actions/SelectionAction/Molecules/PushMoleculesAction.cpp (added) * src/Actions/SelectionAction/Molecules/PushMoleculesAction.def (added) * src/Actions/SelectionAction/Molecules/PushMoleculesAction.hpp (added) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/box.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/empty.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/id2_4_missing.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/post/water_id2_4.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/pre/box.xyz (added) * tests/regression/Selection/Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/box.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/empty.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/id2_4_missing.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/post/water_id2_4.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/pre/box.xyz (added) * tests/regression/Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (modified) Added Push/PopMolecules selection action. - added push-molecule to ... Wed, 14 Jan 2015 21:03:24 GMT Frederik Heber [3213f2] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Atoms/PopAtomsAction.cpp (added) * src/Actions/SelectionAction/Atoms/PopAtomsAction.def (added) * src/Actions/SelectionAction/Atoms/PopAtomsAction.hpp (added) * src/Actions/SelectionAction/Atoms/PushAtomsAction.cpp (added) * src/Actions/SelectionAction/Atoms/PushAtomsAction.def (added) * src/Actions/SelectionAction/Atoms/PushAtomsAction.hpp (added) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/PopAtomSelection/post/empty.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id01_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id01_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id0_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id0_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id1_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id1_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id2_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id2_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id3_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id3_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id4_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id4_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id5_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id5_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id6_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id6_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id7_missing.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/id7_present.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/pre/test.xyz (added) * tests/regression/Selection/Atoms/PopAtomSelection/testsuite-selection-pop-atom-selection.at (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/empty.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id01_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id01_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id0_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id0_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id1_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id1_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id2_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id2_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id3_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id3_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id4_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id4_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id5_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id5_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id6_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id6_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id7_missing.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/id7_present.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/pre/test.xyz (added) * tests/regression/Selection/Atoms/PushAtomSelection/testsuite-selection-push-atom-selection.at (added) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) Added Push/PopAtom selection actions. - added push-atom to ... Wed, 14 Jan 2015 21:03:24 GMT Frederik Heber [2440ce] * src/Actions/FillAction/SuspendInMoleculeAction.cpp (modified) * src/Actions/FillAction/SuspendInMoleculeAction.def (modified) * tests/regression/Filling/SuspendInWater/pre/single_molecule.conf (added) * tests/regression/Filling/SuspendInWater/pre/test.conf (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) FIX: Changed SuspendInMoleculeAction to catch segfault when rho=1 was ... Mon, 12 Jan 2015 22:10:30 GMT Frederik Heber [867473] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/RemoveAction.cpp (added) * src/Actions/MoleculeAction/RemoveAction.def (added) * src/Actions/MoleculeAction/RemoveAction.hpp (added) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/Remove/post/id0_2_missing.pdb (added) * tests/regression/Molecules/Remove/post/water_box.pdb (added) * tests/regression/Molecules/Remove/pre/water_box.pdb (added) * tests/regression/Molecules/Remove/testsuite-molecules-remove.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Added new RemoveAction for molecules. - also add regression test. ... Sun, 11 Jan 2015 16:42:43 GMT Frederik Heber [d7cad1] * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.def (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.cpp (modified) * tests/regression/Selection/Molecules/MoleculeById/post/id2_4_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/post/water_id2_4.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) Extended selection action for Molecule ids to multiple ids. Sun, 19 Oct 2014 17:13:12 GMT Frederik Heber [33ee99] * tests/Tesselations/Convex/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (moved) * tests/Tesselations/Convex/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (added) * tests/Tesselations/Convex/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz (moved) * tests/Tesselations/Convex/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (added) * tests/Tesselations/Convex/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz (moved) * tests/Tesselations/Convex/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (added) * tests/Tesselations/Convex/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (moved) * tests/Tesselations/Convex/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (added) * tests/Tesselations/Convex/amylose/pre/amylose.pdb (added) * tests/Tesselations/Convex/amylose/testsuite-amylose.at (added) * tests/Tesselations/Convex/benzene/pre/benzene.xyz (moved) * tests/Tesselations/Convex/benzene/testsuite-benzene.at (added) * tests/Tesselations/Convex/cholesterol/pre/cholesterol.xyz (moved) * tests/Tesselations/Convex/cholesterol/testsuite-cholesterol.at (added) * tests/Tesselations/Convex/cycloheptane/pre/cycloheptane.xyz (moved) * tests/Tesselations/Convex/cycloheptane/testsuite-cycloheptane.at (added) * tests/Tesselations/Convex/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (moved) * tests/Tesselations/Convex/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (added) * tests/Tesselations/Convex/glucose/pre/glucose.xyz (moved) * tests/Tesselations/Convex/glucose/testsuite-glucose.at (added) * tests/Tesselations/Convex/heptan/pre/heptan.xyz (moved) * tests/Tesselations/Convex/heptan/testsuite-heptan.at (added) * tests/Tesselations/Convex/isoleucine/pre/isoleucine.xyz (moved) * tests/Tesselations/Convex/isoleucine/testsuite-isoleucine.at (added) * tests/Tesselations/Convex/neohexane/pre/neohexane.xyz (moved) * tests/Tesselations/Convex/neohexane/testsuite-neohexane.at (added) * tests/Tesselations/Convex/proline/pre/proline.xyz (moved) * tests/Tesselations/Convex/proline/testsuite-proline.at (added) * tests/Tesselations/Convex/putrescine/pre/putrescine.xyz (moved) * tests/Tesselations/Convex/putrescine/testsuite-putrescine.at (added) * tests/Tesselations/Convex/tartaric_acid/pre/tartaric_acid.xyz (moved) * tests/Tesselations/Convex/tartaric_acid/testsuite-tartaric_acid.at (added) * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-1.5.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-2.5.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-2.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-25.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-3.5.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-3.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-4.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (added) * tests/Tesselations/NonConvex/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (moved) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-1.5.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-2.5.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-2.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-25.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-3.5.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-3.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-4.dat (moved) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz (added) * tests/Tesselations/NonConvex/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (moved) * tests/Tesselations/NonConvex/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-1.5.dat (moved) * tests/Tesselations/NonConvex/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-2.5.dat (moved) * tests/Tesselations/NonConvex/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-2.dat (moved) * tests/Tesselations/NonConvex/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-25.dat (moved) * tests/Tesselations/NonConvex/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-3.5.dat (moved) * tests/Tesselations/NonConvex/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-3.dat (moved) * tests/Tesselations/NonConvex/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-4.dat (moved) * tests/Tesselations/NonConvex/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz (added) * tests/Tesselations/NonConvex/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (moved) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-1.5.dat (moved) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-2.5.dat (moved) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-2.dat (moved) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-25.dat (moved) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-3.5.dat (moved) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-3.dat (moved) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-4.dat (moved) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (added) * tests/Tesselations/NonConvex/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (moved) * tests/Tesselations/NonConvex/benzene/post/NonConvexEnvelope-benzene-1.5.dat (moved) * tests/Tesselations/NonConvex/benzene/post/NonConvexEnvelope-benzene-2.5.dat (moved) * tests/Tesselations/NonConvex/benzene/post/NonConvexEnvelope-benzene-2.dat (moved) * tests/Tesselations/NonConvex/benzene/post/NonConvexEnvelope-benzene-25.dat (moved) * tests/Tesselations/NonConvex/benzene/post/NonConvexEnvelope-benzene-3.5.dat (moved) * tests/Tesselations/NonConvex/benzene/post/NonConvexEnvelope-benzene-3.dat (moved) * tests/Tesselations/NonConvex/benzene/post/NonConvexEnvelope-benzene-4.dat (moved) * tests/Tesselations/NonConvex/benzene/pre/benzene.xyz (added) * tests/Tesselations/NonConvex/benzene/testsuite-benzene.at (moved) * tests/Tesselations/NonConvex/cholesterol/post/NonConvexEnvelope-cholesterol-1.5.dat (moved) * tests/Tesselations/NonConvex/cholesterol/post/NonConvexEnvelope-cholesterol-2.5.dat (moved) * tests/Tesselations/NonConvex/cholesterol/post/NonConvexEnvelope-cholesterol-2.dat (moved) * tests/Tesselations/NonConvex/cholesterol/post/NonConvexEnvelope-cholesterol-25.dat (moved) * tests/Tesselations/NonConvex/cholesterol/post/NonConvexEnvelope-cholesterol-3.5.dat (moved) * tests/Tesselations/NonConvex/cholesterol/post/NonConvexEnvelope-cholesterol-3.dat (moved) * tests/Tesselations/NonConvex/cholesterol/post/NonConvexEnvelope-cholesterol-4.dat (moved) * tests/Tesselations/NonConvex/cholesterol/pre/cholesterol.xyz (added) * tests/Tesselations/NonConvex/cholesterol/testsuite-cholesterol.at (moved) * tests/Tesselations/NonConvex/cycloheptane/post/NonConvexEnvelope-cycloheptane-1.5.dat (moved) * tests/Tesselations/NonConvex/cycloheptane/post/NonConvexEnvelope-cycloheptane-2.5.dat (moved) * tests/Tesselations/NonConvex/cycloheptane/post/NonConvexEnvelope-cycloheptane-2.dat (moved) * tests/Tesselations/NonConvex/cycloheptane/post/NonConvexEnvelope-cycloheptane-25.dat (moved) * tests/Tesselations/NonConvex/cycloheptane/post/NonConvexEnvelope-cycloheptane-3.5.dat (moved) * tests/Tesselations/NonConvex/cycloheptane/post/NonConvexEnvelope-cycloheptane-3.dat (moved) * tests/Tesselations/NonConvex/cycloheptane/post/NonConvexEnvelope-cycloheptane-4.dat (moved) * tests/Tesselations/NonConvex/cycloheptane/pre/cycloheptane.xyz (added) * tests/Tesselations/NonConvex/cycloheptane/testsuite-cycloheptane.at (moved) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-1.5.dat (moved) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-2.5.dat (moved) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-2.dat (moved) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-25.dat (moved) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-3.5.dat (moved) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-3.dat (moved) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-4.dat (moved) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (added) * tests/Tesselations/NonConvex/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (moved) * tests/Tesselations/NonConvex/glucose/post/NonConvexEnvelope-glucose-1.5.dat (moved) * tests/Tesselations/NonConvex/glucose/post/NonConvexEnvelope-glucose-2.5.dat (moved) * tests/Tesselations/NonConvex/glucose/post/NonConvexEnvelope-glucose-2.dat (moved) * tests/Tesselations/NonConvex/glucose/post/NonConvexEnvelope-glucose-25.dat (moved) * tests/Tesselations/NonConvex/glucose/post/NonConvexEnvelope-glucose-3.5.dat (moved) * tests/Tesselations/NonConvex/glucose/post/NonConvexEnvelope-glucose-3.dat (moved) * tests/Tesselations/NonConvex/glucose/post/NonConvexEnvelope-glucose-4.dat (moved) * tests/Tesselations/NonConvex/glucose/pre/glucose.xyz (added) * tests/Tesselations/NonConvex/glucose/testsuite-glucose.at (moved) * tests/Tesselations/NonConvex/heptan/post/NonConvexEnvelope-heptan-1.5.dat (moved) * tests/Tesselations/NonConvex/heptan/post/NonConvexEnvelope-heptan-2.5.dat (moved) * tests/Tesselations/NonConvex/heptan/post/NonConvexEnvelope-heptan-2.dat (moved) * tests/Tesselations/NonConvex/heptan/post/NonConvexEnvelope-heptan-25.dat (moved) * tests/Tesselations/NonConvex/heptan/post/NonConvexEnvelope-heptan-3.5.dat (moved) * tests/Tesselations/NonConvex/heptan/post/NonConvexEnvelope-heptan-3.dat (moved) * tests/Tesselations/NonConvex/heptan/post/NonConvexEnvelope-heptan-4.dat (moved) * tests/Tesselations/NonConvex/heptan/pre/heptan.xyz (added) * tests/Tesselations/NonConvex/heptan/testsuite-heptan.at (moved) * tests/Tesselations/NonConvex/isoleucine/post/NonConvexEnvelope-isoleucine-1.5.dat (moved) * tests/Tesselations/NonConvex/isoleucine/post/NonConvexEnvelope-isoleucine-2.5.dat (moved) * tests/Tesselations/NonConvex/isoleucine/post/NonConvexEnvelope-isoleucine-2.dat (moved) * tests/Tesselations/NonConvex/isoleucine/post/NonConvexEnvelope-isoleucine-25.dat (moved) * tests/Tesselations/NonConvex/isoleucine/post/NonConvexEnvelope-isoleucine-3.5.dat (moved) * tests/Tesselations/NonConvex/isoleucine/post/NonConvexEnvelope-isoleucine-3.dat (moved) * tests/Tesselations/NonConvex/isoleucine/post/NonConvexEnvelope-isoleucine-4.dat (moved) * tests/Tesselations/NonConvex/isoleucine/pre/isoleucine.xyz (added) * tests/Tesselations/NonConvex/isoleucine/testsuite-isoleucine.at (moved) * tests/Tesselations/NonConvex/neohexane/post/NonConvexEnvelope-neohexane-1.5.dat (moved) * tests/Tesselations/NonConvex/neohexane/post/NonConvexEnvelope-neohexane-2.5.dat (moved) * tests/Tesselations/NonConvex/neohexane/post/NonConvexEnvelope-neohexane-2.dat (moved) * tests/Tesselations/NonConvex/neohexane/post/NonConvexEnvelope-neohexane-25.dat (moved) * tests/Tesselations/NonConvex/neohexane/post/NonConvexEnvelope-neohexane-3.5.dat (moved) * tests/Tesselations/NonConvex/neohexane/post/NonConvexEnvelope-neohexane-3.dat (moved) * tests/Tesselations/NonConvex/neohexane/post/NonConvexEnvelope-neohexane-4.dat (moved) * tests/Tesselations/NonConvex/neohexane/pre/neohexane.xyz (added) * tests/Tesselations/NonConvex/neohexane/testsuite-neohexane.at (moved) * tests/Tesselations/NonConvex/proline/post/NonConvexEnvelope-proline-1.5.dat (moved) * tests/Tesselations/NonConvex/proline/post/NonConvexEnvelope-proline-2.5.dat (moved) * tests/Tesselations/NonConvex/proline/post/NonConvexEnvelope-proline-2.dat (moved) * tests/Tesselations/NonConvex/proline/post/NonConvexEnvelope-proline-25.dat (moved) * tests/Tesselations/NonConvex/proline/post/NonConvexEnvelope-proline-3.5.dat (moved) * tests/Tesselations/NonConvex/proline/post/NonConvexEnvelope-proline-3.dat (moved) * tests/Tesselations/NonConvex/proline/post/NonConvexEnvelope-proline-4.dat (moved) * tests/Tesselations/NonConvex/proline/pre/proline.xyz (added) * tests/Tesselations/NonConvex/proline/testsuite-proline.at (moved) * tests/Tesselations/NonConvex/putrescine/post/NonConvexEnvelope-putrescine-1.5.dat (moved) * tests/Tesselations/NonConvex/putrescine/post/NonConvexEnvelope-putrescine-2.5.dat (moved) * tests/Tesselations/NonConvex/putrescine/post/NonConvexEnvelope-putrescine-2.dat (moved) * tests/Tesselations/NonConvex/putrescine/post/NonConvexEnvelope-putrescine-25.dat (moved) * tests/Tesselations/NonConvex/putrescine/post/NonConvexEnvelope-putrescine-3.5.dat (moved) * tests/Tesselations/NonConvex/putrescine/post/NonConvexEnvelope-putrescine-3.dat (moved) * tests/Tesselations/NonConvex/putrescine/post/NonConvexEnvelope-putrescine-4.dat (moved) * tests/Tesselations/NonConvex/putrescine/pre/putrescine.xyz (added) * tests/Tesselations/NonConvex/putrescine/testsuite-putrescine.at (moved) * tests/Tesselations/NonConvex/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-1.5.dat (moved) * tests/Tesselations/NonConvex/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-2.5.dat (moved) * tests/Tesselations/NonConvex/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-2.dat (moved) * tests/Tesselations/NonConvex/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-25.dat (moved) * tests/Tesselations/NonConvex/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-3.5.dat (moved) * tests/Tesselations/NonConvex/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-3.dat (moved) * tests/Tesselations/NonConvex/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-4.dat (moved) * tests/Tesselations/NonConvex/tartaric_acid/pre/tartaric_acid.xyz (added) * tests/Tesselations/NonConvex/tartaric_acid/testsuite-tartaric_acid.at (moved) * tests/Tesselations/testsuite.at (modified) TESTS: Extended Tesselations tests to convex case. - moved all ... Sun, 19 Oct 2014 17:13:12 GMT Frederik Heber [565695] * tests/regression/Tesselation/BigConvex/post/ConvexEnvelope.dat (added) * tests/regression/Tesselation/BigConvex/post/ConvexEnvelope.r3d (added) * tests/regression/Tesselation/BigConvex/post/NonConvexEnvelope.dat (deleted) * tests/regression/Tesselation/BigConvex/post/NonConvexEnvelope.r3d (deleted) * tests/regression/Tesselation/BigConvex/post/test.conf (deleted) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) TESTFIX: Regression test Tesselation/BigConvex is now working. Sun, 19 Oct 2014 17:13:12 GMT Frederik Heber [5f7b95] * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.def (modified) * src/Tesselation/boundary.cpp (modified) * src/Tesselation/boundary.hpp (modified) * tests/Python/AllActions/options.dat (modified) Convex-envelope has debug parameter DoOutputEveryStep. - this ... Sun, 19 Oct 2014 17:13:12 GMT Frederik Heber [bcb831] * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) Added SphereRadius parameter to ConvexEnvelopeAction. Sun, 19 Oct 2014 17:13:10 GMT Frederik Heber [d45a5b] * src/Tesselation/tesselation.cpp (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) FIX: Tesselation::getVolumeOfConvexEnvelope() calculated volume ... Sun, 19 Oct 2014 17:12:11 GMT Frederik Heber [5c8807] * doc/userguide/userguide.xml (modified) * src/Actions/AnalysisAction/AverageMoleculeForceAction.cpp (added) * src/Actions/AnalysisAction/AverageMoleculeForceAction.def (added) * src/Actions/AnalysisAction/AverageMoleculeForceAction.hpp (added) * src/Actions/AtomAction/TranslateToOriginAction.cpp (added) * src/Actions/AtomAction/TranslateToOriginAction.def (added) * src/Actions/AtomAction/TranslateToOriginAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Atoms/TranslationToOrigin/post/test-shifted-weighted.xyz (added) * tests/regression/Atoms/TranslationToOrigin/post/test-shifted.xyz (added) * tests/regression/Atoms/TranslationToOrigin/post/test.xyz (added) * tests/regression/Atoms/TranslationToOrigin/pre/test.xyz (added) * tests/regression/Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) Merge branch 'Experiment_Amylose_Water' into Candidate_v1.4.9 ... Sun, 19 Oct 2014 17:09:30 GMT Frederik Heber [9e1bfb] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (added) * src/Actions/PotentialAction/FitCompoundPotentialAction.def (added) * src/Actions/PotentialAction/FitCompoundPotentialAction.hpp (added) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.def (modified) * src/Actions/PotentialAction/ParsePotentialsAction.cpp (added) * src/Actions/PotentialAction/ParsePotentialsAction.def (added) * src/Actions/PotentialAction/ParsePotentialsAction.hpp (added) * src/Actions/PotentialAction/SavePotentialsAction.cpp (added) * src/Actions/PotentialAction/SavePotentialsAction.def (added) * src/Actions/PotentialAction/SavePotentialsAction.hpp (added) * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialTrainer.cpp (added) * src/Potentials/PotentialTrainer.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Merge branch 'Refactoring_PotentialActions' into Candidate_v1.4.9 Sun, 19 Oct 2014 17:08:51 GMT Frederik Heber [0ea063] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.def (modified) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.def (modified) * src/Actions/PotentialAction/SavePotentialsAction.cpp (added) * src/Actions/PotentialAction/SavePotentialsAction.def (added) * src/Actions/PotentialAction/SavePotentialsAction.hpp (added) * src/Potentials/PotentialTrainer.cpp (modified) * src/Potentials/PotentialTrainer.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Extracted SavePotentialsAction. - PotentialTrainer::StorePotentials ... Sun, 19 Oct 2014 17:08:50 GMT Frederik Heber [f1eabd] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.def (modified) * src/Actions/PotentialAction/ParsePotentialsAction.cpp (added) * src/Actions/PotentialAction/ParsePotentialsAction.def (added) * src/Actions/PotentialAction/ParsePotentialsAction.hpp (added) * tests/Python/AllActions/options.dat (modified) Extracted ParsePotentialsAction from FitCompoundPotentialAction. Thu, 18 Sep 2014 23:32:23 GMT Frederik Heber [bbf6dc] * doc/userguide/userguide.xml (modified) * src/Actions/AtomAction/MirrorAction.cpp (added) * src/Actions/AtomAction/MirrorAction.def (added) * src/Actions/AtomAction/MirrorAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Atoms/Mirror/post/test-mirrored.xyz (added) * tests/regression/Atoms/Mirror/post/test.xyz (added) * tests/regression/Atoms/Mirror/pre/test.xyz (added) * tests/regression/Atoms/Mirror/testsuite-atoms-mirror.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) Added AtomMirrorAction. - also added regression tests. Thu, 18 Sep 2014 17:23:14 GMT Frederik Heber [c7fe90] * doc/userguide/userguide.xml (modified) * src/Actions/AtomAction/TranslateToOriginAction.cpp (added) * src/Actions/AtomAction/TranslateToOriginAction.def (added) * src/Actions/AtomAction/TranslateToOriginAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Atoms/TranslationToOrigin/post/test-shifted-weighted.xyz (added) * tests/regression/Atoms/TranslationToOrigin/post/test-shifted.xyz (added) * tests/regression/Atoms/TranslationToOrigin/post/test.xyz (added) * tests/regression/Atoms/TranslationToOrigin/pre/test.xyz (added) * tests/regression/Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) Added TranslateToOriginAction. - also added regression test. Wed, 17 Sep 2014 21:29:44 GMT Frederik Heber [f73e06] * doc/userguide/userguide.xml (modified) * tests/CodeChecks/testsuite-action_present_in_userguide.at (modified) DOCU: Added all missing Actions to userguide. - removed XFAIL from ... Wed, 17 Sep 2014 19:44:31 GMT Frederik Heber [c62e27] * tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/testsuite-action_present_in_userguide.at (added) * tests/CodeChecks/testsuite.at (modified) Added CodeChecks test that every action appears in the userguide. - ... Mon, 15 Sep 2014 21:46:01 GMT Frederik Heber [7e1a88] * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) MEMFIX: Thrown ParserException causes mem leak in LoadAction - also ... Mon, 15 Sep 2014 15:05:28 GMT Frederik Heber [7f1b51] * 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/BondLengthTableAction.def (modified) * src/Actions/CommandAction/ElementDbAction.def (modified) * src/Actions/CommandAction/LoadSessionAction.def (modified) * src/Actions/CommandAction/StoreSessionAction.def (modified) * src/Actions/FragmentationAction/ClearFragmentationResultsAction.def (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.def (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.def (modified) * src/Actions/GraphAction/CorrectBondDegreeAction.cpp (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.def (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (modified) * src/Actions/PotentialAction/FitPotentialAction.def (modified) * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/Graph/BondGraph.hpp (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Specifics/Value_atom.cpp (added) * src/Parameters/Specifics/Value_atom.hpp (added) * src/Parameters/Specifics/Value_element.cpp (added) * src/Parameters/Specifics/Value_element.hpp (added) * src/Parameters/Specifics/Value_molecule.cpp (added) * src/Parameters/Specifics/Value_molecule.hpp (added) * src/Parameters/Specifics/Value_string.cpp (moved) * src/Parameters/Specifics/Value_string.hpp (moved) * src/Parameters/Validators/Ops_Validator_impl.hpp (modified) * src/Parameters/Validators/Specific/FileSuffixValidator.hpp (modified) * src/Parameters/Validators/Specific/ParserFileValidator.cpp (modified) * src/Parameters/Validators/Specific/ParserFileValidator.hpp (modified) * src/Parameters/Validators/Validator.hpp (modified) * src/Parameters/Validators/getFlatListFromHierarchyOfValidators.hpp (added) * src/Parameters/Value.hpp (modified) * src/Tesselation/tesselation.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/CommandLineUIFactory.cpp (modified) * src/UIElements/CommandLineUI/CommandLineUIFactory.hpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/Menu.cpp (modified) * src/UIElements/Menu/Menu.hpp (modified) * src/UIElements/Menu/Qt4/QMenu_tooltip.hpp (added) * src/UIElements/Menu/Qt4/QtMenu.hpp (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtUIFactory.cpp (modified) * src/UIElements/Qt4/QtUIFactory.hpp (modified) * src/UIElements/Qt4/Query/AtomsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoublesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/ElementsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FileQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntsQtQuery.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/StringsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorsQtQuery.cpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * src/UIElements/TextUI/TextUIFactory.cpp (modified) * src/UIElements/TextUI/TextUIFactory.hpp (modified) * src/UIElements/UIFactory.hpp (modified) * src/UIElements/Views/Qt4/Plotting/QSeisPlot.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) * src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) * src/UIElements/Views/Qt4/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/QtToolBar.cpp (modified) * src/UIElements/Views/Qt4/QtToolBar.hpp (modified) * src/UIElements/Views/Qt4/QtToolBar_QtFavoriteActions.cpp (added) * src/World.cpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Options/Warranty/testsuite-options-warranty.at (modified) Merge branch 'GUI_Fixes' into stable Mon, 15 Sep 2014 14:28:50 GMT Frederik Heber [b73545] * LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp (modified) * LinearAlgebra/src/LinearAlgebra/MatrixContent.hpp (modified) * LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.hpp (modified) * LinearAlgebra/src/LinearAlgebra/VectorContent.cpp (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/CommandAction/ElementDbAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/Process.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Box.cpp (modified) * src/Box.hpp (modified) * src/Fragmentation/Exporters/SaturationDistanceMaximizer.cpp (modified) * src/Fragmentation/Homology/HomologyContainer.hpp (modified) * src/LinkedCell/linkedcell.cpp (modified) * src/LinkedCell/unittests/linkedcellUnitTest.cpp (modified) * src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Potentials/PartialNucleiChargeFitter.cpp (modified) * src/Potentials/PotentialRegistry.cpp (modified) * src/Potentials/PotentialRegistry.hpp (modified) * src/Potentials/SerializablePotential.hpp (modified) * src/Tesselation/CandidateForTesselation.cpp (modified) * src/Tesselation/tesselation.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/World.cpp (modified) * src/builder.cpp (modified) * src/cleanUp.cpp (modified) * src/documentation/tests/tests.dox (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) Merge branch 'MemFixes' into stable Conflicts: ... Wed, 10 Sep 2014 19:10:26 GMT Frederik Heber [aa55d0] * src/Actions/FillAction/SuspendInMoleculeAction.cpp (added) * src/Actions/FillAction/SuspendInMoleculeAction.def (added) * src/Actions/FillAction/SuspendInMoleculeAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.cpp (deleted) * src/Actions/MoleculeAction/SuspendInWaterAction.def (deleted) * src/Actions/MoleculeAction/SuspendInWaterAction.hpp (deleted) * tests/Python/AllActions/options.dat (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) Moved and renamed SuspendInWaterAction from Molecule.. to ... Wed, 10 Sep 2014 19:10:26 GMT Frederik Heber [16c7dd] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (deleted) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def (deleted) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp (deleted) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (deleted) * src/Actions/MoleculeAction/FillWithMoleculeAction.def (deleted) * src/Actions/MoleculeAction/FillWithMoleculeAction.hpp (deleted) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at (modified) * tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz (deleted) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (deleted) * tests/regression/Filling/FillVoidWithMolecule/post/test.conf (deleted) * tests/regression/Filling/FillVoidWithMolecule/post/test.xyz (deleted) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (deleted) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.potentials (deleted) * tests/regression/Filling/FillVoidWithMolecule/pre/test.conf (deleted) * tests/regression/Filling/FillVoidWithMolecule/pre/water.data (deleted) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (deleted) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (deleted) * tests/regression/Filling/FillWithMolecule/post/propane.xyz (deleted) * tests/regression/Filling/FillWithMolecule/post/test.conf (deleted) * tests/regression/Filling/FillWithMolecule/pre/test.conf (deleted) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (deleted) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Removed FillVoidWithMolecule and FillWithMolecule actions. - these ... Wed, 10 Sep 2014 19:00:56 GMT Frederik Heber [df9f20] * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/Actions/FillAction/FillSurfaceAction.def (modified) * src/Filling/Inserter/SurfaceRandomInserter.cpp (added) * src/Filling/Inserter/SurfaceRandomInserter.hpp (added) * src/Filling/Makefile.am (modified) * src/Filling/Preparators/ShapeSurfaceFillerPreparator.cpp (added) * src/Filling/Preparators/ShapeSurfaceFillerPreparator.hpp (added) * tests/regression/Filling/FillSurface/post/tensid-undo.data (moved) * tests/regression/Filling/FillSurface/post/tensid.data (moved) * tests/regression/Filling/FillSurface/post/water_cube.xyz (added) * tests/regression/Filling/FillSurface/post/water_cylinder.xyz (added) * tests/regression/Filling/FillSurface/post/water_sphere.xyz (added) * tests/regression/Filling/FillSurface/post/water_undo.xyz (added) * tests/regression/Filling/FillSurface/pre/tensid.data (moved) * tests/regression/Filling/FillSurface/pre/tensid.potentials (moved) * tests/regression/Filling/FillSurface/pre/water.xyz (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-cube.at (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-cylinder.at (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-everywhere.at (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-micelle.at (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-nowhere.at (added) * tests/regression/Filling/FillSurface/testsuite-fill-surface-sphere.at (added) * tests/regression/Filling/SphericalSurface/testsuite-fill-spherical-surface.at (deleted) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Refactored FillSurfaceAction to also use FillerPreparators. - added ... Wed, 10 Sep 2014 18:59:16 GMT Frederik Heber [6801f4] * src/Actions/FillAction/FillVolumeAction.cpp (added) * src/Actions/FillAction/FillVolumeAction.def (added) * src/Actions/FillAction/FillVolumeAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Filling/Makefile.am (modified) * src/Filling/Mesh/MeshAdaptor.hpp (modified) * src/Filling/Preparators/ShapeVolumeFillerPreparator.cpp (added) * src/Filling/Preparators/ShapeVolumeFillerPreparator.hpp (added) * tests/regression/Filling/FillVolume/post/water_cylinder.xyz (added) * tests/regression/Filling/FillVolume/post/water_undo.xyz (added) * tests/regression/Filling/FillVolume/pre/water.xyz (added) * tests/regression/Filling/FillVolume/testsuite-fill-volume-cube.at (added) * tests/regression/Filling/FillVolume/testsuite-fill-volume-cylinder.at (added) * tests/regression/Filling/FillVolume/testsuite-fill-volume-everywhere.at (added) * tests/regression/Filling/FillVolume/testsuite-fill-volume-nowhere.at (added) * tests/regression/Filling/FillVolume/testsuite-fill-volume-sphere.at (added) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) Added FillVolumeAction for filling a Shape's volume. - added ... Wed, 10 Sep 2014 07:55:15 GMT Frederik Heber [36f45c] * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at (moved) * tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid.at (moved) * tests/regression/Filling/SphericalSurface/testsuite-fill-spherical-surface.at (moved) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Makefile.am (modified) FIX: Renamed testsuite-molecules-fill-.. -> testsuite-fill-.. in ... Wed, 10 Sep 2014 07:45:55 GMT Frederik Heber [a090e3] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * tests/regression/Filling/RegularGrid/post/solved_double_sles.data (modified) * tests/regression/Filling/RegularGrid/post/solved_single_sles.data (modified) FIX: FillRegularGridAction requires filler molecule at origin. - ... Tue, 09 Sep 2014 22:19:15 GMT Frederik Heber [0fe135] * src/UIElements/Dialog.cpp (modified) * tests/regression/Options/Warranty/testsuite-options-warranty.at (modified) In QTUI empty dialogs no longer have to be confirmed. - this was ... Mon, 08 Sep 2014 21:36:29 GMT Frederik Heber [553c54] * src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) * src/Actions/FragmentationAction/MolecularDynamicsAction.def (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) * src/Actions/FragmentationAction/StructuralOptimizationAction.def (modified) * tests/Python/AllActions/options.dat (modified) Added option keep-bondgraph to MolecularDynamicsAction and ... Thu, 28 Aug 2014 08:53:32 GMT Frederik Heber [62c378a] * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) FIX: Made checks in random number engine and distribution regression ... Thu, 28 Aug 2014 08:53:32 GMT Frederik Heber [520029] * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) FIX: regression test add atoms outside boundary had given boundary ... Thu, 21 Aug 2014 06:59:33 GMT Frederik Heber [a91710] * LinearAlgebra/src/LinearAlgebra/Makefile.am (modified) * LinearAlgebra/src/unittests/Makefile.am (modified) * configure.ac (modified) * m4/boost.m4 (modified) * m4/qwt.m4 (modified) * src/Actions/ActionQueue.cpp (modified) * src/Actions/Action_impl_python.hpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/unittests/Makefile.am (modified) * src/Analysis/unittests/Makefile.am (modified) * src/Atom/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Element/unittests/Makefile.am (modified) * src/Filling/unittests/Makefile.am (modified) * src/Fragmentation/Automation/MPQCCommandFragmentController.cpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.cpp (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Automation/SpecificFragmentController_ReceiveResultContainer_impl.hpp (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Homology/unittests/Makefile.am (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Summation/Containers/Makefile.am (modified) * src/Fragmentation/Summation/Containers/unittests/Makefile.am (modified) * src/Fragmentation/Summation/Converter/Makefile.am (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/unittests/Makefile.am (modified) * src/FunctionApproximation/unittests/Makefile.am (modified) * src/Graph/unittests/Makefile.am (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/LinkedCell/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/unittests/Makefile.am (modified) * src/Parser/Parameters/unittests/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/Potentials/Specifics/unittests/Makefile.am (modified) * src/Potentials/unittests/Makefile.am (modified) * src/RandomNumbers/Makefile.am (modified) * src/RandomNumbers/unittests/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Tesselation/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/UIElements/Views/Qt4/Plotting/Makefile.am (modified) * src/builder_init.cpp (modified) * src/documentation/install.dox (modified) * src/unittests/Makefile.am (modified) * tests/JobMarket/Makefile.am (modified) Merge branch 'Fixes_Ubuntu14_04' into stable Wed, 20 Aug 2014 12:59:22 GMT Frederik Heber [2cb77c] * tests/Fragmentations/Fragmenting/anthracene/testsuite-fragmenting-anthracene-order1.at (modified) * tests/Fragmentations/Fragmenting/anthracene/testsuite-fragmenting-anthracene-order2.at (modified) * tests/Fragmentations/Fragmenting/anthracene/testsuite-fragmenting-anthracene-order3.at (modified) * tests/Fragmentations/Fragmenting/anthracene/testsuite-fragmenting-anthracene-order4.at (modified) * tests/Fragmentations/Fragmenting/anthracene/testsuite-fragmenting-anthracene-order5.at (modified) * tests/Fragmentations/Fragmenting/anthracene/testsuite-fragmenting-anthracene-order6.at (modified) * tests/Fragmentations/Fragmenting/coronene/testsuite-fragmenting-coronene-order1.at (modified) * tests/Fragmentations/Fragmenting/coronene/testsuite-fragmenting-coronene-order2.at (modified) * tests/Fragmentations/Fragmenting/coronene/testsuite-fragmenting-coronene-order3.at (modified) * tests/Fragmentations/Fragmenting/coronene/testsuite-fragmenting-coronene-order4.at (modified) * tests/Fragmentations/Fragmenting/coronene/testsuite-fragmenting-coronene-order5.at (modified) * tests/Fragmentations/Fragmenting/coronene/testsuite-fragmenting-coronene-order6.at (modified) * tests/Fragmentations/Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order1.at (modified) * tests/Fragmentations/Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order2.at (modified) * tests/Fragmentations/Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order3.at (modified) * tests/Fragmentations/Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order4.at (modified) * tests/Fragmentations/Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order5.at (modified) * tests/Fragmentations/Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order6.at (modified) * tests/Fragmentations/Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order1.at (modified) * tests/Fragmentations/Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order2.at (modified) * tests/Fragmentations/Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order3.at (modified) * tests/Fragmentations/Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order4.at (modified) * tests/Fragmentations/Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order5.at (modified) * tests/Fragmentations/Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order6.at (modified) FIX: Fragmentations tests used -I and not --correct-bonddegree in ... Wed, 20 Aug 2014 12:59:14 GMT Frederik Heber [e9e86f] * src/Actions/unittests/Makefile.am (modified) * src/Analysis/unittests/Makefile.am (modified) * src/Atom/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Element/unittests/Makefile.am (modified) * src/Filling/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Homology/unittests/Makefile.am (modified) * src/Fragmentation/Summation/Containers/unittests/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/unittests/Makefile.am (modified) * src/FunctionApproximation/unittests/Makefile.am (modified) * src/Graph/unittests/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/LinkedCell/unittests/Makefile.am (modified) * src/Parameters/unittests/Makefile.am (modified) * src/Parser/Parameters/unittests/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/Potentials/Specifics/unittests/Makefile.am (modified) * src/Potentials/unittests/Makefile.am (modified) * src/RandomNumbers/unittests/Makefile.am (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Tesselation/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) * tests/JobMarket/Makefile.am (modified) FIX: UnitTestMain placed into convenience libUnitTest. - removed ... Wed, 20 Aug 2014 12:59:14 GMT Frederik Heber [3b35e7] * LinearAlgebra/src/LinearAlgebra/Makefile.am (modified) * LinearAlgebra/src/unittests/Makefile.am (modified) * configure.ac (modified) * m4/boost.m4 (modified) * m4/qwt.m4 (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Summation/Containers/Makefile.am (modified) * src/Fragmentation/Summation/Containers/unittests/Makefile.am (modified) * src/Fragmentation/Summation/Converter/Makefile.am (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/Makefile.am (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/RandomNumbers/Makefile.am (modified) * src/RandomNumbers/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Plotting/Makefile.am (modified) * src/unittests/Makefile.am (modified) * tests/JobMarket/Makefile.am (modified) Fixes due to update to Ubuntu 14.04. - subdir-objects is default ... Wed, 20 Aug 2014 12:58:30 GMT Frederik Heber [1a48d2] * src/Actions/AtomAction/RemoveAction.def (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (added) * src/Actions/MoleculeAction/ForceAnnealingAction.def (added) * src/Actions/MoleculeAction/ForceAnnealingAction.hpp (added) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Dynamics/ForceAnnealing.hpp (added) * src/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/ForceAnnealing/post/test-undo.conf (added) * tests/regression/Molecules/ForceAnnealing/post/test.conf (added) * tests/regression/Molecules/ForceAnnealing/pre/test.conf (added) * tests/regression/Molecules/ForceAnnealing/pre/test.forces (added) * tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Added ForceAnnealingAction. - also added regression test. - ... Wed, 20 Aug 2014 12:58:29 GMT Frederik Heber [d5f7b8] * tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/testsuite-testsuite-in-makefile.at (added) * tests/CodeChecks/testsuite.at (modified) * tests/regression/Makefile.am (modified) Added CodeCheck for ensuring testsuite..at's appear in ... Wed, 20 Aug 2014 12:58:29 GMT Frederik Heber [1e45f1f] * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (modified) * src/Dynamics/VerletForceIntegration.hpp (modified) * tests/regression/Molecules/VerletIntegration/post/test-undo.conf (added) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) Extended VerletIntegrationAction wirth Undo/Redo. - using new ... Sat, 16 Aug 2014 15:52:31 GMT Frederik Heber [343c5a] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/GraphAction/CorrectBondDegreeAction.cpp (added) * src/Actions/GraphAction/CorrectBondDegreeAction.def (added) * src/Actions/GraphAction/CorrectBondDegreeAction.hpp (added) * src/Actions/Makefile.am (modified) * tests/Calculations/testsuite-calculations-anthracene.at (modified) * tests/Calculations/testsuite-calculations-coronene.at (modified) * tests/Calculations/testsuite-calculations-naphthalene.at (modified) * tests/Calculations/testsuite-calculations-phenanthrene.at (modified) Added CorrectBondDegreeAction and fixed Calculation tests. - pdb ... Thu, 14 Aug 2014 14:49:51 GMT Frederik Heber [3834b6] * tests/Calculations/testsuite-calculations-1_2-dimethoxyethane.at (modified) * tests/Calculations/testsuite-calculations-1_2-dimethylbenzene.at (modified) * tests/Calculations/testsuite-calculations-2-methylcyclohexanone.at (modified) * tests/Calculations/testsuite-calculations-N_N-dimethylacetamide.at (modified) * tests/Calculations/testsuite-calculations-anthracene.at (modified) * tests/Calculations/testsuite-calculations-benzene.at (modified) * tests/Calculations/testsuite-calculations-cholesterol.at (modified) * tests/Calculations/testsuite-calculations-coronene.at (modified) * tests/Calculations/testsuite-calculations-cycloheptane.at (modified) * tests/Calculations/testsuite-calculations-dimethyl_bromomalonate.at (modified) * tests/Calculations/testsuite-calculations-glucose.at (modified) * tests/Calculations/testsuite-calculations-heptan.at (modified) * tests/Calculations/testsuite-calculations-isoleucine.at (modified) * tests/Calculations/testsuite-calculations-naphthalene.at (modified) * tests/Calculations/testsuite-calculations-neohexane.at (modified) * tests/Calculations/testsuite-calculations-phenanthrene.at (modified) * tests/Calculations/testsuite-calculations-proline.at (modified) * tests/Calculations/testsuite-calculations-putrescine.at (modified) * tests/Calculations/testsuite-calculations-tartaric_acid.at (modified) TESTFIX: extracheck threshold is _relative_ 1e-5. Thu, 14 Aug 2014 14:49:51 GMT Frederik Heber [8e2779] * Makefile.am (modified) * tests/Fragmentations/testsuite.at (modified) * tests/Makefile.am (modified) TESTFIX: Regression test series Calculations would not run in ... Mon, 14 Jul 2014 11:15:18 GMT Frederik Heber [a61dbb] * src/Actions/ActionQueue.cpp (modified) * src/Actions/ActionQueue.hpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.cpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) * tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf (added) * tests/regression/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) In CommandLineUI actions are skipped after failing action. - ... Mon, 14 Jul 2014 01:20:04 GMT Frederik Heber [abfc95] * Makefile.am (modified) * configure.ac (modified) * tests/Calculations/Makefile.am (added) * tests/Calculations/atlocal.in (added) * tests/Calculations/molecuilder.in (added) * tests/Calculations/testsuite-calculations-1_2-dimethoxyethane.at (added) * tests/Calculations/testsuite-calculations-1_2-dimethylbenzene.at (added) * tests/Calculations/testsuite-calculations-2-methylcyclohexanone.at (added) * tests/Calculations/testsuite-calculations-N_N-dimethylacetamide.at (added) * tests/Calculations/testsuite-calculations-anthracene.at (added) * tests/Calculations/testsuite-calculations-benzene.at (added) * tests/Calculations/testsuite-calculations-cholesterol.at (added) * tests/Calculations/testsuite-calculations-coronene.at (added) * tests/Calculations/testsuite-calculations-cycloheptane.at (added) * tests/Calculations/testsuite-calculations-dimethyl_bromomalonate.at (added) * tests/Calculations/testsuite-calculations-glucose.at (added) * tests/Calculations/testsuite-calculations-heptan.at (added) * tests/Calculations/testsuite-calculations-isoleucine.at (added) * tests/Calculations/testsuite-calculations-mpqc.at (added) * tests/Calculations/testsuite-calculations-naphthalene.at (added) * tests/Calculations/testsuite-calculations-neohexane.at (added) * tests/Calculations/testsuite-calculations-phenanthrene.at (added) * tests/Calculations/testsuite-calculations-proline.at (added) * tests/Calculations/testsuite-calculations-putrescine.at (added) * tests/Calculations/testsuite-calculations-tartaric_acid.at (added) * tests/Calculations/testsuite.at (added) * tests/Makefile.am (modified) Added test for mpqc and fragmentation calculations in target ... Sun, 13 Jul 2014 07:41:14 GMT Frederik Heber [2e584e] * configure.ac (modified) * src/Fragmentation/analyzer.cpp (deleted) * src/Fragmentation/datacreator.cpp (deleted) * src/Fragmentation/datacreator.hpp (deleted) * src/Fragmentation/joiner.cpp (deleted) * src/Makefile.am (modified) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaForces-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.dat (deleted) * 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tests/Fragmentations/Joining/heptan/pre/BondFragmentKeySets.dat (deleted) * tests/Fragmentations/Joining/heptan/pre/pcp.energy.all (deleted) * tests/Fragmentations/Joining/heptan/pre/pcp.forces.all (deleted) * tests/Fragmentations/Joining/heptan/pre/pcp.speed (deleted) * tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at (deleted) * tests/Fragmentations/Makefile.am (modified) * tests/Fragmentations/analyzer.in (deleted) * tests/Fragmentations/joiner.in (deleted) * tests/Fragmentations/testsuite.at (modified) Removed (very) old joiner and analyzer programs. - they are not ... Fri, 27 Jun 2014 11:45:16 GMT Frederik Heber [1b1fa5] * tests/regression/Selection/Molecules/InvertMolecules/post/mol0_missing.xyz (modified) * tests/regression/Selection/Molecules/InvertMolecules/pre/box.xyz (modified) TESTFIX: Reduced size of loaded file for regression test ... Fri, 27 Jun 2014 11:45:16 GMT Frederik Heber [89604a] * tests/regression/Selection/Molecules/AllMolecules/post/box.xyz (modified) * tests/regression/Selection/Molecules/AllMolecules/pre/box.xyz (modified) TESTFIX: Changed size of loaded file for unselection AllMolecules ... Fri, 27 Jun 2014 11:45:15 GMT Frederik Heber [f678fc4] * tests/regression/Filling/RegularGrid/post/double_sles-undo.data (modified) * tests/regression/Filling/RegularGrid/post/solved_double_sles.data (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at (modified) TESTFIX: Reduced box size in FillRegularGrid to speed up regression test.