# # ChangeLog for tests/regression/Analysis # # Generated by Trac 1.4.4 # Jan 6, 2025, 6:47:11 AM Sun, 17 Mar 2013 18:27:37 GMT Frederik Heber [e9bdef] * src/Analysis/analysis_correlation.cpp (modified) * src/Analysis/analysis_correlation.hpp (modified) * src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0001.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0003.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0007.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0008.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0013.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0018.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0027.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0028.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0030.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0033.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_values_Y.0035.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0001.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0003.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0007.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0008.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0013.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0018.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0027.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0028.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0030.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0033.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0035.dat (modified) TESTFIX: Analysis' DipoleAngularCorrelation() and BinData() suffered ... Fri, 14 Dec 2012 13:02:14 GMT Frederik Heber [0d97b4] * tests/regression/Analysis/CalculateBoundingBox/testsuite-analysis-calculate-bounding-box.at (modified) * tests/regression/Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at (modified) * tests/regression/Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at (modified) * tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) * 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/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at (modified) * tests/regression/Domain/testsuite-domain.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at (modified) * tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Graph/testsuite-graph.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/StretchBond/testsuite-molecules-stretch-bond.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Molecules/testsuite-molecules.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at (modified) * tests/regression/Options/Empty/testsuite-options-empty-configs.at (modified) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (modified) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (modified) * tests/regression/Options/Warranty/testsuite-options-warranty.at (modified) * tests/regression/Options/testsuite-options.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load-multiply.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-multiply.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-various.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-empty.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-save.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-none.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) * tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at (modified) * tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at (modified) * tests/regression/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-various.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/RandomNumbers/testsuite-randomnumbers.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id-multiple.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id-multiple.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at (modified) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.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) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at (modified) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * 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) * 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) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (modified) * tests/regression/Selection/testsuite-selection.at (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/testsuite-tesselation.at (modified) * tests/regression/testsuite.at (modified) FIX: Disclaimer appeared twice in each testsuite. Second time removed. Fri, 16 Nov 2012 11:10:27 GMT Frederik Heber [842aac] * src/Actions/FillAction/FillSurfaceAction.cpp (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/ShapeAction/CreateShapeAction.cpp (modified) * src/Actions/ShapeAction/CreateShapeAction.def (modified) * src/Actions/ShapeAction/SetShapeAction.cpp (deleted) * src/Actions/ShapeAction/SetShapeAction.def (deleted) * src/Actions/ShapeAction/SetShapeAction.hpp (deleted) * src/Shapes/ShapeFactory.cpp (modified) * src/Shapes/ShapeFactory.hpp (modified) * src/Shapes/unittests/ShapeFactoryUnitTest.cpp (modified) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.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) Refactoring: FillSurfaceAction uses ShapeRegistry Fri, 16 Nov 2012 11:10:07 GMT Frederik Heber [ff9e5a] * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (modified) * src/cleanUp.cpp (modified) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-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) Refactoring: AllAtomsInsideVolumeAction uses ShapeRegistry - ... Thu, 15 Nov 2012 17:31:07 GMT Frederik Heber [eff536] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.def (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (moved) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.def (added) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.hpp (added) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.def (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp (moved) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.def (added) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.hpp (added) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-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) AllAtomsInsideCuboid/SphereAction > AllAtomsInsideVolumeAction (using ... Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber [6253ed] * tests/CodeChecks/testsuite-config_h.at (modified) * tests/CodeChecks/testsuite-date_in_dox.at (modified) * tests/CodeChecks/testsuite-globallistofactions_hpp.at (modified) * tests/CodeChecks/testsuite-header-dist.at (modified) * tests/CodeChecks/testsuite-memdebug.at (modified) * tests/CodeChecks/testsuite-project-disclaimer.at (modified) * tests/CodeChecks/testsuite.at (modified) * tests/Fragmentations/Analyzing/heptan/testsuite-analyzing-heptan.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at (modified) * tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order5.at (modified) * tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order6.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at (modified) * tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at (modified) * tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order5.at (modified) * tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order6.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at (modified) * tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at (modified) * tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at (modified) * tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order5.at (modified) * tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order6.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at (modified) * tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at (modified) * tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order1.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order2.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order3.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order4.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order5.at (modified) * tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order6.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at (modified) * tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at (modified) * tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at (modified) * tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at (modified) * tests/Fragmentations/testsuite.at (modified) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (modified) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (modified) * tests/JobMarket/testsuite-jobmarket-stand-in-mpqc.at (modified) * tests/JobMarket/testsuite-jobmarket.at (modified) * tests/JobMarket/testsuite.at (modified) * tests/Python/AllActions/testsuite-python-allactions.at (modified) * tests/Python/AllActions/testsuite-python-options_dat.at (modified) * tests/Python/BoxMaker/testsuite-python-boxmaker.at (modified) * tests/Python/CommandHelp/testsuite-python-commandhelp.at (modified) * tests/Python/ReturnValueActions/testsuite-python-returnvalueactions.at (modified) * tests/Python/testsuite.at (modified) * tests/Tesselations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (modified) * tests/Tesselations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (modified) * tests/Tesselations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (modified) * tests/Tesselations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (modified) * tests/Tesselations/benzene/testsuite-benzene.at (modified) * tests/Tesselations/cholesterol/testsuite-cholesterol.at (modified) * tests/Tesselations/cycloheptane/testsuite-cycloheptane.at (modified) * tests/Tesselations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (modified) * tests/Tesselations/glucose/testsuite-glucose.at (modified) * tests/Tesselations/heptan/testsuite-heptan.at (modified) * tests/Tesselations/isoleucine/testsuite-isoleucine.at (modified) * tests/Tesselations/neohexane/testsuite-neohexane.at (modified) * tests/Tesselations/proline/testsuite-proline.at (modified) * tests/Tesselations/putrescine/testsuite-putrescine.at (modified) * tests/Tesselations/tartaric_acid/testsuite-tartaric_acid.at (modified) * tests/Tesselations/testsuite.at (modified) * tests/disclaimer.at (added) * tests/regression/Analysis/CalculateBoundingBox/testsuite-analysis-calculate-bounding-box.at (modified) * tests/regression/Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at (modified) * tests/regression/Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at (modified) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/testsuite-analysis-dipole-angular-correlation-periodic-boundaries.at (modified) * tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) * 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/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at (modified) * tests/regression/Domain/testsuite-domain.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid-with-surface.at (modified) * tests/regression/Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at (modified) * tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Graph/testsuite-graph.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Molecules/testsuite-molecules.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at 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* tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-empty.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load-multiply.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-load.at (modified) * tests/regression/Parser/Psi3/testsuite-parser-psi3-save.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-none.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at (modified) * tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at (modified) * tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at (modified) * tests/regression/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at (modified) * tests/regression/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-multiply.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load-various.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/RandomNumbers/testsuite-randomnumbers.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at (modified) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.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) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at (modified) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * 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) * 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) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (modified) * tests/regression/Selection/testsuite-selection.at (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/testsuite-tesselation.at (modified) * tests/regression/testsuite.at (modified) FIX: Added license disclaimer to every testfile .at of the testsuite ... Wed, 13 Jun 2012 17:39:04 GMT Frederik Heber [97f9b9] * src/Actions/WorldAction/SetBoundaryConditionsAction.def (modified) * src/Box.cpp (modified) * src/Box.hpp (modified) * src/Box_BoundaryConditions.cpp (modified) * src/Box_BoundaryConditions.hpp (modified) * src/unittests/Box_BoundaryConditionsUnitTest.cpp (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at (modified) * tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at (modified) SetBoundaryConditionsAction requires vector instead of string ... Wed, 13 Jun 2012 17:39:01 GMT Frederik Heber [7951b9] * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.def (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) Rewrote SurfaceCorrelationAction such that selected atoms are used in ... Wed, 22 Feb 2012 11:29:05 GMT Frederik Heber [b49c5d] * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) Regression test Analysis/PairCorrelation sets BC explicitly to Wrap. ... Wed, 22 Feb 2012 11:29:05 GMT Frederik Heber [c1a9d6] * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Analysis/analysis_correlation.hpp (modified) * src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-10.csv (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-20.csv (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-5.csv (modified) Rewrote PairCorrelation() to make use of new LinkedCell construct. ... Wed, 22 Feb 2012 11:29:04 GMT Frederik Heber [a8ae6d] * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_X.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_Y.0000.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_Y.0001.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_Y.0002.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_Y.0003.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_Y.0004.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_Y.0005.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation-PeriodicBoundaries/post/water_histogram_Y.0006.dat (added) * 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tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Makefile.am (modified) TESTFIX: Separated regression test Analysis/DipoleAngularCorrelation. ... Mon, 07 Nov 2011 16:13:18 GMT Frederik Heber [f89b45] * src/Actions/AnalysisAction/CalculateBoundingBoxAction.cpp (added) * src/Actions/AnalysisAction/CalculateBoundingBoxAction.def (added) * src/Actions/AnalysisAction/CalculateBoundingBoxAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/pyMoleCuilder.cpp (modified) * tests/regression/Analysis/CalculateBoundingBox/testsuite-analysis-calculate-bounding-box.at (added) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Python/AllActions/listcmds.py (added) * tests/regression/Python/AllActions/moltest.py (modified) * tests/regression/Python/AllActions/options.dat (modified) * tests/regression/Python/AllActions/testsuite-python-allactions.at (modified) Added Reaction CalculateBoundingBoxAction. - calculate bounding box ... Mon, 07 Nov 2011 16:13:18 GMT Frederik Heber [55f299] * src/Actions/AnalysisAction/CalculateMolarMassAction.cpp (added) * src/Actions/AnalysisAction/CalculateMolarMassAction.def (added) * src/Actions/AnalysisAction/CalculateMolarMassAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz (added) * tests/regression/Analysis/CalculateMolarMass/pre/water.xyz (added) * tests/regression/Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at (added) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Python/AllActions/options.dat (modified) Added Reaction CalculateMolarMassAction. - calculate molar mass ... Mon, 07 Nov 2011 12:24:07 GMT Frederik Heber [54088a] * src/Actions/AnalysisAction/CalculateCellVolumeAction.cpp (modified) * src/Actions/AnalysisAction/CalculateCellVolumeAction.def (modified) * src/Actions/AnalysisAction/CalculateCellVolumeAction.hpp (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/regression/Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at (added) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Python/ReturnValueActions/testsuite-python-returnvalueactions.at (added) * tests/regression/Python/testsuite-python.at (modified) Added first Reaction named CalculateCellVolumeAction. - this sets ... Wed, 02 Nov 2011 01:29:33 GMT Frederik Heber [c3a70d] * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.def (modified) * tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) Added time-step-zero option to dipole-angular-correlation. - this ... Mon, 31 Oct 2011 11:48:46 GMT Frederik Heber [505d05] * src/Analysis/analysis_correlation.cpp (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0000.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0001.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0002.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0003.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0004.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0005.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0006.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0007.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0008.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0009.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0010.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0011.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0012.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0013.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0014.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0015.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0016.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0017.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0018.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0019.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0020.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0021.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0022.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0023.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0024.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0025.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0026.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0027.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0028.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0029.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0030.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0031.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0032.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0033.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0034.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0035.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) DipoleAngularCorrelation: output now contains name _and position_ of ... Mon, 31 Oct 2011 11:48:38 GMT Frederik Heber [a860a1] * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0000.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0001.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0002.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0003.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0004.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0005.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0006.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0007.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0008.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0009.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0010.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0011.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0012.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0013.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0014.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0015.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0016.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0017.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0018.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0019.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0020.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0021.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0022.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0023.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0024.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0025.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0026.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0027.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0028.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0029.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0030.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0031.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0032.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0033.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0034.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0035.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.dat (deleted) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0000.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0001.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0002.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0003.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0004.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0005.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0006.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0007.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0008.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0009.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0010.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0011.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0012.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0013.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0014.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0015.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0016.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0017.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0018.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0019.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0020.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0021.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0022.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0023.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0024.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0025.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0026.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0027.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0028.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0029.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0030.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0031.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0032.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0033.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0034.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0035.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) TESTFIX: Regression test Analysis/DipoleAngularCorrelation now also ... Thu, 27 Oct 2011 16:45:47 GMT Frederik Heber [cda81d] * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Analysis/analysis_correlation.hpp (modified) * tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) DipoleAngularCorrelation is now calculated per time step not over all ... Tue, 25 Oct 2011 15:31:54 GMT Frederik Heber [4b8630] * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Analysis/analysis_correlation.hpp (modified) * src/World.cpp (modified) * tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz (added) * tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz (added) * tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified) World::setTime() now updates bond structure of system and related ... Tue, 25 Oct 2011 15:28:27 GMT Frederik Heber [4fc828] * src/Analysis/analysis_correlation.cpp (modified) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.dat (added) * tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb (added) * tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb (added) * tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (added) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Makefile.am (modified) DipoleAngularCorrelation working with multi-timestep PDBs with CONECT ... Tue, 25 Oct 2011 15:28:27 GMT Frederik Heber [df8759] * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat (moved) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat (moved) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz (moved) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (moved) * tests/regression/Analysis/DipoleCorrelation-Empty/post/emptybox_histogram.dat (moved) * tests/regression/Analysis/DipoleCorrelation-Empty/post/hydrogenbox_histogram.dat (moved) * tests/regression/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at (moved) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Makefile.am (modified) Renamed test dirs Analysis/AngularDipoleCorrelation-... ... Mon, 10 Oct 2011 14:27:05 GMT Frederik Heber [e611dc] * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at (modified) * tests/regression/Options/Empty/testsuite-options-empty-configs.at (modified) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (modified) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (modified) * tests/regression/Options/Warranty/testsuite-options-warranty.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-various.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.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-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * 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) * 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) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (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) FIX: AT_KEYWORDS requires _space_-separated list of keywords. Wed, 05 Oct 2011 09:16:10 GMT Frederik Heber [7db9bd] * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at (modified) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at (modified) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at (modified) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order5.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order6.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order1.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order2.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order3.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order4.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order5.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order6.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order1.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order2.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order3.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order4.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order5.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order6.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order1.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order2.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order3.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order4.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order5.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order6.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order1.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order2.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order3.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order4.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order5.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order6.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order1.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order2.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order3.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order4.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order5.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order6.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order1.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order2.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order3.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order4.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order5.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order6.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order1.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order2.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order3.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order4.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order5.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order6.at (modified) * tests/Fragmentations/proline/testsuite-proline-order1.at (modified) * tests/Fragmentations/proline/testsuite-proline-order2.at (modified) * tests/Fragmentations/proline/testsuite-proline-order3.at (modified) * tests/Fragmentations/proline/testsuite-proline-order4.at (modified) * tests/Fragmentations/proline/testsuite-proline-order5.at (modified) * tests/Fragmentations/proline/testsuite-proline-order6.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order1.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order2.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order3.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order4.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order5.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order6.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order1.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order2.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order3.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order4.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order5.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order6.at (modified) * tests/Tesselations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (modified) * tests/Tesselations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (modified) * tests/Tesselations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (modified) * tests/Tesselations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (modified) * tests/Tesselations/benzene/testsuite-benzene.at (modified) * tests/Tesselations/cholesterol/testsuite-cholesterol.at (modified) * tests/Tesselations/cycloheptane/testsuite-cycloheptane.at (modified) * tests/Tesselations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (modified) * tests/Tesselations/glucose/testsuite-glucose.at (modified) * tests/Tesselations/heptan/testsuite-heptan.at (modified) * tests/Tesselations/isoleucine/testsuite-isoleucine.at (modified) * tests/Tesselations/neohexane/testsuite-neohexane.at (modified) * tests/Tesselations/proline/testsuite-proline.at (modified) * tests/Tesselations/putrescine/testsuite-putrescine.at (modified) * tests/Tesselations/tartaric_acid/testsuite-tartaric_acid.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.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-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * 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) * 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) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (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) DISTCHECKFIX: Replaced AUTOTEST_PATH by real path (e.g. ... Thu, 22 Sep 2011 12:50:41 GMT Frederik Heber [718542] * src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp (modified) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/post/test-undo.conf (added) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at (modified) * tests/regression/Options/Empty/testsuite-options-empty-configs.at (modified) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (modified) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (modified) * tests/regression/Options/Warranty/testsuite-options-warranty.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.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-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * 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) * 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) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (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) Filled action's token as keyword in each test. - also all keywords ... Wed, 21 Sep 2011 20:04:30 GMT Frederik Heber [e69c87] * src/Actions/Action.cpp (modified) * src/Actions/ActionExceptions.hpp (added) * src/Actions/ActionHistory.cpp (modified) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/boundary.cpp (modified) * src/builder_init.cpp (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted (moved) * tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted (moved) * tests/regression/Atoms/RemoveCuboid/post/test.xyz-sorted (moved) * tests/regression/Atoms/RemoveCuboid/pre/test.xyz (moved) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (moved) * tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted (moved) * tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted (moved) * tests/regression/Atoms/RemoveSphere/post/test.xyz-sorted (moved) * tests/regression/Atoms/RemoveSphere/pre/test.xyz (moved) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (moved) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (added) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (deleted) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (added) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (added) * tests/regression/Molecules/Copy/post/tensid-undo.data (added) * tests/regression/Molecules/Copy/post/test-undo.xyz (added) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/Translation-Periodic/post/test-undo.conf (added) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/post/test-undo.conf (added) * tests/regression/Molecules/Translation/post/test2-undo.conf (added) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Molecules/testsuite-molecules.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (modified) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) * tests/regression/Parser/Pcp/post/empty.conf (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Pdb/post/empty.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) * tests/regression/Parser/Tremolo/post/empty.data (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Parser/Xyz/post/empty.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) Splitted off Undo and Redo parts into own tests (3-step rule). - ... Wed, 27 Apr 2011 09:16:03 GMT Frederik Heber [caeeb8] * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/post/test-undo.xyz (added) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (modified) * tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Selection/Atoms/AtomById/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified) Changes to regression tests: replaced all $file in ".../post/$file" ... Wed, 27 Apr 2011 08:59:00 GMT Frederik Heber [23b0c2] * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (modified) * tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/post/empty.xyz (deleted) * tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz (added) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/post/empty.xyz (deleted) * tests/regression/Filling/FillWithMolecule/post/propane.xyz (added) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Fragmentation/testsuite-fragmentation-2nd-order.at (deleted) * tests/regression/Fragmentation/testsuite-fragmentation-config-check.at (deleted) * tests/regression/Fragmentation/testsuite-fragmentation-maxorder.at (deleted) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) * tests/regression/Selection/Atoms/AllAtoms/post/box.xyz (added) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz (added) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (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) Restructured test*.at files: 3-step-rule. - three-step rule: setup, ... Wed, 02 Mar 2011 21:53:08 GMT Frederik Heber [49c059] * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/Graph/DepthFirstSearchAnalysis.cpp (added) * src/Graph/DepthFirstSearchAnalysis.hpp (added) * src/Graph/Makefile.am (modified) * src/molecule.hpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_graph.cpp (modified) * tests/Fragmentations/defs.in (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Molecules/MoleculeById/post/id4_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/post/water_id4.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at (modified) Moved DepthFirstSearchAnalysis into functor in Graph/. Smaller ... Fri, 04 Feb 2011 19:11:51 GMT Frederik Heber [b9bfa6] * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.def (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/AllAtoms/post/allatoms.xyz (moved) * tests/regression/Selection/Atoms/AllAtoms/post/id0_missing.xyz (moved) * tests/regression/Selection/Atoms/AllAtoms/pre/box.xyz (moved) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (moved) * tests/regression/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomByElement/post/test-H_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomByElement/post/test.xyz (moved) * tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz (moved) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (moved) * tests/regression/Selection/Atoms/AtomById/post/empty.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id0_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id0_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id1_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id1_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id2_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id2_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id3_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id3_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id4_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id4_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id5_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id5_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id6_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id6_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id7_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id7_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/pre/test.xyz (moved) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/post/box.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/empty.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/inversesphere.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/sphere.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/test.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at (moved) * tests/regression/Selection/Atoms/ClearAtoms/post/id0_missing.xyz (moved) * tests/regression/Selection/Atoms/ClearAtoms/pre/box.xyz (moved) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (moved) * tests/regression/Selection/Molecules/AllMolecules/post/box.xyz (moved) * tests/regression/Selection/Molecules/AllMolecules/post/empty.xyz (moved) * tests/regression/Selection/Molecules/AllMolecules/pre/box.xyz (moved) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at (moved) * tests/regression/Selection/Molecules/ClearMolecules/post/box.xyz (moved) * tests/regression/Selection/Molecules/ClearMolecules/post/empty.xyz (moved) * tests/regression/Selection/Molecules/ClearMolecules/pre/box.xyz (moved) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/benzene.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/benzene_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/empty.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/ethanol.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/ethanol_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/mix.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/water.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/water_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/pre/mix.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at (moved) * tests/regression/Selection/Molecules/MoleculeById/post/box.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/post/empty.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/post/id5_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/post/water_id5.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/pre/box.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at (moved) * tests/regression/Selection/Molecules/MoleculeByName/post/empty.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByName/post/water.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByName/pre/test.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/post/box.xyz (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/post/empty.xyz (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/post/water.xyz (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/post/water_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/pre/box.xyz (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at (moved) * tests/regression/Selection/testsuite-selection.at (modified) Changed regression testsuite structure of Selection/Atoms and ... Fri, 04 Feb 2011 19:11:51 GMT Frederik Heber [967b3c] * src/Actions/AtomAction/RotateAroundOriginByAngleAction.def (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (modified) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/BondFile/pre/test.conf (moved) * tests/regression/Molecules/BondFile/pre/test.dbond (moved) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (added) * tests/regression/Molecules/Copy/post/test-copy.xyz (moved) * tests/regression/Molecules/Copy/pre/test.xyz (moved) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (added) * tests/regression/Molecules/LinearInterpolationofTrajectories/post/test.conf (moved) * tests/regression/Molecules/LinearInterpolationofTrajectories/pre/test.conf (moved) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (added) * tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz (moved) * tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz (moved) * tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz (moved) * tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz (moved) * tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz (moved) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (added) * tests/regression/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz (moved) * tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz (moved) * tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz (moved) * tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz (moved) * tests/regression/Molecules/RotateAroundSelf/pre/test.xyz (moved) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (added) * tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (added) * tests/regression/Molecules/SaveAdjacency/post/test.adj (moved) * tests/regression/Molecules/SaveAdjacency/pre/test.conf (moved) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (added) * tests/regression/Molecules/SaveBonds/post/test.dbond (moved) * tests/regression/Molecules/SaveBonds/pre/test.conf (added) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (added) * tests/regression/Molecules/SaveTemperature/post/test.ekin (moved) * tests/regression/Molecules/SaveTemperature/pre/test.conf (moved) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (added) * tests/regression/Molecules/Translation-Periodic/post/test.conf (moved) * tests/regression/Molecules/Translation-Periodic/pre/test.conf (moved) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (added) * tests/regression/Molecules/Translation/post/test.conf (moved) * tests/regression/Molecules/Translation/post/test2.conf (moved) * tests/regression/Molecules/Translation/pre/test.conf (moved) * tests/regression/Molecules/Translation/pre/test2.conf (moved) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (added) * tests/regression/Molecules/VerletIntegration/pre/test.conf (moved) * tests/regression/Molecules/VerletIntegration/pre/test.forces (moved) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (added) * tests/regression/Molecules/testsuite-molecules.at (added) * tests/regression/testsuite-molecules.at (deleted) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Molecules. - all numbered ... Fri, 04 Feb 2011 18:57:41 GMT Frederik Heber [ad28ef] * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat (moved) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat (moved) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz (moved) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (moved) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/post/emptybox_histogram.dat (moved) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/post/hydrogenbox_histogram.dat (moved) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-10.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-20.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-5.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/output-10.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/output-20.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/output-5.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (moved) * tests/regression/Analysis/PairCorrelation/post/bin_output.csv (moved) * tests/regression/Analysis/PairCorrelation/post/output.csv (moved) * tests/regression/Analysis/PairCorrelation/pre/test.conf (moved) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (added) * tests/regression/Analysis/PointCorrelation/post/bin_output.csv (moved) * tests/regression/Analysis/PointCorrelation/post/output.csv (moved) * tests/regression/Analysis/PointCorrelation/pre/test.conf (moved) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (moved) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/post/bin_output.csv (moved) * tests/regression/Analysis/SurfaceCorrelation/post/output.csv (moved) * tests/regression/Analysis/SurfaceCorrelation/pre/test.conf (moved) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (moved) * tests/regression/Analysis/testsuite-analysis-angular-dipole-correlation-random-distribution.at (deleted) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Makefile.am (modified) Changed regression testsuite structure of Analysis. - all numbered ... Thu, 03 Feb 2011 09:51:19 GMT Frederik Heber [4782599] * src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified) * tests/regression/Analysis/PrincipalAxisSystem/pre/water.xyz (moved) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (moved) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/testsuite.at (modified) FIX: new regression test for PrincipalAxisSystemAction is prone to ... Thu, 03 Feb 2011 09:51:19 GMT Frederik Heber [b25fa3] * tests/regression/Analysis/7/post/waterbox-mirrored_histogram.dat (added) * tests/regression/Analysis/7/post/waterbox_histogram.dat (added) * tests/regression/Analysis/7/pre/water.xyz (added) * tests/regression/Analysis/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) Added Angular Dipole Correlation - Discrete angles test suite part. ... Thu, 03 Feb 2011 09:51:19 GMT Frederik Heber [92e5cb] * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/analysis_correlation.cpp (modified) * src/analysis_correlation.hpp (modified) * src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * tests/regression/Analysis/1/post/bin_output.csv (modified) * tests/regression/Analysis/1/post/output.csv (modified) * tests/regression/Analysis/2/post/bin_output-10.csv (modified) * tests/regression/Analysis/2/post/bin_output-20.csv (modified) * tests/regression/Analysis/2/post/bin_output-5.csv (modified) * tests/regression/Analysis/3/post/bin_output.csv (modified) * tests/regression/Analysis/4/post/bin_output.csv (modified) * tests/regression/Analysis/6/post/emptybox_histogram.dat (modified) * tests/regression/Analysis/6/post/hydrogenbox_histogram.dat (modified) Refactored Output..Correlation...() code into a single templated one. ... Thu, 03 Feb 2011 09:51:19 GMT Frederik Heber [cd7a87] * tests/regression/Analysis/5/pre/test.conf (deleted) * tests/regression/Analysis/5/pre/water.xyz (added) * tests/regression/Analysis/6/post/emptybox_histogram.dat (added) * tests/regression/Analysis/6/post/hydrogenbox_histogram.dat (added) * tests/regression/Analysis/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (added) * tests/regression/Analysis/testsuite-analysis-angular-dipole-correlation-empty.at (added) * tests/regression/Analysis/testsuite-analysis-angular-dipole-correlation-random-distribution.at (added) * tests/regression/Analysis/testsuite-analysis-pair-correlation.at (added) * tests/regression/Analysis/testsuite-analysis-point-correlation.at (added) * tests/regression/Analysis/testsuite-analysis-principal-axis-system.at (added) * tests/regression/Analysis/testsuite-analysis-surface-correlation.at (added) * tests/regression/Analysis/testsuite-analysis.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite-analysis.at (deleted) * tests/regression/testsuite.at (modified) Refactored Analysis regression tests, added angular dipole ... Wed, 09 Jun 2010 15:08:46 GMT Frederik Heber [58bbd3] * src/Actions/MapOfActions.cpp (modified) * src/analysis_correlation.cpp (modified) * src/builder.cpp (modified) * src/moleculelist.cpp (modified) * tests/regression/Analysis/3/post/bin_output.csv (modified) * tests/regression/testsuite-analysis.at (modified) Cases 'C' are now handled by CommandLineUI. - TESTFIX: ... Wed, 02 Jun 2010 08:37:17 GMT Frederik Heber [98a8b4] * tests/regression/Analysis/1/post/bin_output.csv (modified) * tests/regression/Analysis/2/post/bin_output-10.csv (modified) * tests/regression/Analysis/2/post/bin_output-20.csv (modified) * tests/regression/Analysis/2/post/bin_output-5.csv (modified) * tests/regression/testsuite-analysis.at (modified) TESTFIX: Analysis/... no more diff of output.csv (nameing dependent) ... Sun, 30 May 2010 18:28:14 GMT Frederik Heber [d6d6c1] * tests/regression/Analysis/5/pre/test.conf (added) * tests/regression/Molecules/8/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-m' (principal axis system) to testsuite. Sun, 30 May 2010 13:58:31 GMT Frederik Heber [ef2b39] * tests/regression/Analysis/4/post/bin_output.csv (added) * tests/regression/Analysis/4/post/output.csv (added) * tests/regression/Analysis/4/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-C S' (correlation to surface) to testsuite. - created ... Sun, 30 May 2010 13:42:26 GMT Frederik Heber [08f6ff] * src/builder.cpp (modified) * tests/regression/Analysis/3/post/bin_output.csv (added) * tests/regression/Analysis/3/post/output.csv (added) * tests/regression/Analysis/3/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-C P' (correlation to point) to testsuite. - DOCUFIX: ... Sun, 30 May 2010 13:41:37 GMT Frederik Heber [06f8ee] * src/builder.cpp (modified) * tests/regression/Analysis/1/post/bin_output.csv (added) * tests/regression/Analysis/1/post/output.csv (added) * tests/regression/Analysis/1/pre/test.conf (added) * tests/regression/Analysis/2/post/bin_output-10.csv (added) * tests/regression/Analysis/2/post/bin_output-20.csv (added) * tests/regression/Analysis/2/post/bin_output-5.csv (added) * tests/regression/Analysis/2/post/output-10.csv (added) * tests/regression/Analysis/2/post/output-20.csv (added) * tests/regression/Analysis/2/post/output-5.csv (added) * tests/regression/Analysis/2/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-C E' (pair correlation analysis) to testsuite. - ...