# # ChangeLog for tests # # Generated by Trac 1.4.4 # Jan 10, 2025, 6:36:10 AM Fri, 14 Oct 2011 10:37:32 GMT Frederik Heber [e670e4] * src/Actions/WorldAction/BoundInBoxAction.cpp (modified) * src/Actions/WorldAction/BoundInBoxAction.def (modified) * tests/regression/Domain/BoundInBox/post/test-undo.conf (added) * tests/regression/Domain/BoundInBox/post/test.conf (added) * tests/regression/Domain/BoundInBox/pre/test.conf (added) * tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at (added) * tests/regression/Domain/testsuite-domain.at (modified) * tests/regression/Makefile.am (modified) Added Undo/Redo capabilities to BoundInBoxAction. - also added ... Fri, 14 Oct 2011 09:43:40 GMT Frederik Heber [9cd6bf] * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.def (modified) * tests/regression/Domain/AddEmptyBoundary/post/test-undo.conf (added) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) Added Undo/Redo capabilities to AddEmptyBoundaryAction. - adapted ... Wed, 12 Oct 2011 14:10:56 GMT Frederik Heber [c8b17b] * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.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/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (modified) DISTCHECKFIX: Added missing chmod u+w were appropriate. - This is ... Wed, 12 Oct 2011 14:10:51 GMT Frederik Heber [220cf64] * src/Actions/CommandAction/ElementDbAction.cpp (modified) * src/Actions/CommandAction/ElementDbAction.def (modified) * src/Actions/CommandAction/ElementDbAction.hpp (modified) * src/unittests/PeriodentafelUnitTest.hpp (modified) * tests/regression/Options/ElementsDb/pre/test.conf (added) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) Added Undo/Redo capability to ElementDbAction. - thanks to ... Mon, 10 Oct 2011 16:58:17 GMT Frederik Heber [78d5b2] * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.def (modified) * tests/regression/Parser/Mpqc/post/empty.in (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.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/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-with-conects.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) Added Undo/Redo capability to LoadAction. - Added cloning of ... Mon, 10 Oct 2011 14:27:06 GMT Frederik Heber [aa8cc2] * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Pcp/post/empty.conf (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pdb/post/empty.pdb (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Xyz/post/empty.xyz (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) TESTFIX: Regression tests for Parser load now correctly compares the ... 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. Fri, 07 Oct 2011 10:22:14 GMT Frederik Heber [35bf6b] * src/Parser/MpqcParser_Parameters.cpp (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) TESTFIX: Parser/Mpqc-SetParameters/set-theory working. - removed ... Thu, 06 Oct 2011 15:06:17 GMT Frederik Heber [5fa2ba] * src/Parser/PdbParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Pdb/post/testosterone.pdb (added) * tests/regression/Parser/Pdb/pre/testosterone.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load-various.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Enhanced PdbParser to read ill-formed pdbs. - conect entries may ... Thu, 06 Oct 2011 09:15:04 GMT Frederik Heber [81c980b] * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (added) * src/Actions/ParserAction/SetTremoloAtomdataAction.def (added) * src/Actions/ParserAction/SetTremoloAtomdataAction.hpp (added) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data (added) * tests/regression/Parser/Tremolo-SetAtomdata/pre/argon.data (added) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added new action to set the ATOMDATA in tremolo's .data output file. ... Thu, 06 Oct 2011 07:17:19 GMT Frederik Heber [8b8a5b] * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) FIX: Parser/Mpqc-SetParameters and redo/undo are working. - also ... Thu, 06 Oct 2011 07:11:55 GMT Frederik Heber [473237] * src/Parser/PdbParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Parser/Pdb/post/CONECTs_emptyspace.pdb (added) * tests/regression/Parser/Pdb/pre/CONECTs_emptyspace.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) FIX: PdbParser - CONECTs with full 80 chars were not parsed ... Thu, 06 Oct 2011 07:10:04 GMT Frederik Heber [8990879] * src/Parser/PdbParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Pdb/post/Symbol_CapitalLetters.pdb (added) * tests/regression/Parser/Pdb/pre/Symbol_CapitalLetters.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at (added) * tests/regression/Parser/testsuite-parser.at (modified) FIX: PdbParser - symbol is now parsed and written in capital letters. ... Wed, 05 Oct 2011 16:23:19 GMT Frederik Heber [f6ba43] * src/Actions/MoleculeAction/CreateMicelleAction.cpp (modified) * src/Actions/MoleculeAction/CreateMicelleAction.def (modified) * src/Shapes/BaseShapes.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/CreateMicelle/post/tensid.data (added) * tests/regression/Molecules/CreateMicelle/pre/tensid.data (added) * tests/regression/Molecules/CreateMicelle/pre/tensid.potentials (added) * tests/regression/Molecules/CreateMicelle/testsuite-molecules-create-micelle.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Many smaller changes to CreateMicelleAction to get it fully working ... Wed, 05 Oct 2011 09:18:21 GMT Frederik Heber [c521e1] * tests/regression/Makefile.am (modified) * tests/regression/Molecules/testsuite-molecules.at (modified) FIX: Shifted CopyMolecule in regression tests to alphabetical order. Wed, 05 Oct 2011 09:16:11 GMT Frederik Heber [e85333] * tests/Fragmentations/Makefile.am (modified) * tests/Fragmentations/molecuilder.in (modified) * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/molecuilder.in (modified) * tests/regression/Makefile.am (modified) * tests/regression/molecuilder.in (modified) DISTCHECKFIX: AUTOTEST_PATH is now used as path to moleculder in ... 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. ... Wed, 05 Oct 2011 09:16:04 GMT Frederik Heber [740d40] * configure.ac (modified) * tests/Fragmentations/1_2-dimethoxyethane.test (deleted) * tests/Fragmentations/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (moved) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at (added) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at (added) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at (added) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at (added) * tests/Fragmentations/1_2-dimethylbenzene.test (deleted) * tests/Fragmentations/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz (moved) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at (added) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at (added) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at (added) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at (added) * tests/Fragmentations/2-methylcyclohexanone.test (deleted) * tests/Fragmentations/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz (moved) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order5.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order6.at (added) * tests/Fragmentations/Makefile.am (modified) * tests/Fragmentations/N_N-dimethylacetamide.test (deleted) * tests/Fragmentations/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (moved) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at (added) * tests/Fragmentations/atlocal.in (added) * tests/Fragmentations/benzene.test (deleted) * tests/Fragmentations/benzene/pre/benzene.xyz (moved) * tests/Fragmentations/benzene/testsuite-benzene-order1.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order2.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order3.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order4.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order5.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order6.at (added) * tests/Fragmentations/cholesterol.test (deleted) * tests/Fragmentations/cholesterol/pre/cholesterol.xyz (moved) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order1.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order2.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order3.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order4.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order5.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order6.at (added) * tests/Fragmentations/cycloheptane.test (deleted) * tests/Fragmentations/cycloheptane/pre/cycloheptane.xyz (moved) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order1.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order2.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order3.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order4.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order5.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order6.at (added) * tests/Fragmentations/defs.in (deleted) * tests/Fragmentations/dimethyl_bromomalonate.test (deleted) * tests/Fragmentations/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (moved) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at (added) * tests/Fragmentations/glucose.test (deleted) * tests/Fragmentations/glucose/pre/glucose.xyz (moved) * tests/Fragmentations/glucose/testsuite-glucose-order1.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order2.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order3.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order4.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order5.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order6.at (added) * tests/Fragmentations/heptan.test (deleted) * tests/Fragmentations/heptan/pre/heptan.xyz (moved) * tests/Fragmentations/heptan/testsuite-heptan-order1.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order2.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order3.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order4.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order5.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order6.at (added) * tests/Fragmentations/isoleucine.test (deleted) * tests/Fragmentations/isoleucine/pre/isoleucine.xyz (moved) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order1.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order2.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order3.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order4.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order5.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order6.at (added) * tests/Fragmentations/molecuilder.in (added) * tests/Fragmentations/neohexane.test (deleted) * tests/Fragmentations/neohexane/pre/neohexane.xyz (moved) * tests/Fragmentations/neohexane/testsuite-neohexane-order1.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order2.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order3.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order4.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order5.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order6.at (added) * tests/Fragmentations/proline.test (deleted) * tests/Fragmentations/proline/pre/proline.xyz (moved) * tests/Fragmentations/proline/testsuite-proline-order1.at (added) * tests/Fragmentations/proline/testsuite-proline-order2.at (added) * tests/Fragmentations/proline/testsuite-proline-order3.at (added) * tests/Fragmentations/proline/testsuite-proline-order4.at (added) * tests/Fragmentations/proline/testsuite-proline-order5.at (added) * tests/Fragmentations/proline/testsuite-proline-order6.at (added) * tests/Fragmentations/putrescine.test (deleted) * tests/Fragmentations/putrescine/pre/putrescine.xyz (moved) * tests/Fragmentations/putrescine/testsuite-putrescine-order1.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order2.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order3.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order4.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order5.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order6.at (added) * tests/Fragmentations/tartaric_acid.test (deleted) * tests/Fragmentations/tartaric_acid/pre/tartaric_acid.xyz (moved) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order1.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order2.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order3.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order4.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order5.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order6.at (added) * tests/Fragmentations/testsuite.at (added) Rewrote tests/Fragmentations with autotest test driver. Wed, 05 Oct 2011 08:18:07 GMT Frederik Heber [689639] * LinearAlgebra/configure.ac (modified) * LinearAlgebra/tests/CodeChecks/Makefile.am (modified) * configure.ac (modified) * tests/CodeChecks/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) * tests/regression/Makefile.am (modified) DISTCHECKFIX: Smaller changes to tests/regression Makefile.am and in ... Wed, 05 Oct 2011 08:18:03 GMT Frederik Heber [a85f45] * configure.ac (modified) * tests/Tesselations/1_2-dimethoxyethane.test (deleted) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-1.5.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-2.5.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-2.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-25.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-3.5.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-3.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-4.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (moved) * tests/Tesselations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (added) * tests/Tesselations/1_2-dimethylbenzene.test (deleted) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-1.5.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-2.5.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-2.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-25.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-3.5.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-3.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-4.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz (moved) * tests/Tesselations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (added) * tests/Tesselations/2-methylcyclohexanone.test (deleted) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-1.5.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-2.5.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-2.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-25.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-3.5.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-3.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-4.dat (moved) * tests/Tesselations/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz (moved) * tests/Tesselations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (added) * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/N_N-dimethylacetamide.test (deleted) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-1.5.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-2.5.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-2.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-25.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-3.5.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-3.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-4.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (moved) * tests/Tesselations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (added) * tests/Tesselations/atlocal.in (added) * tests/Tesselations/benzene.test (deleted) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-1.5.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-2.5.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-2.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-25.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-3.5.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-3.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-4.dat (moved) * tests/Tesselations/benzene/pre/benzene.xyz (moved) * tests/Tesselations/benzene/testsuite-benzene.at (added) * tests/Tesselations/cholesterol.test (deleted) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-1.5.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-2.5.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-2.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-25.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-3.5.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-3.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-4.dat (moved) * tests/Tesselations/cholesterol/pre/cholesterol.xyz (moved) * tests/Tesselations/cholesterol/testsuite-cholesterol.at (added) * tests/Tesselations/cycloheptane.test (deleted) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-1.5.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-2.5.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-2.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-25.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-3.5.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-3.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-4.dat (moved) * tests/Tesselations/cycloheptane/pre/cycloheptane.xyz (moved) * tests/Tesselations/cycloheptane/testsuite-cycloheptane.at (added) * tests/Tesselations/defs.in (deleted) * tests/Tesselations/dimethyl_bromomalonate.test (deleted) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-1.5.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-2.5.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-2.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-25.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-3.5.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-3.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-4.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (moved) * tests/Tesselations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (added) * tests/Tesselations/glucose.test (deleted) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-1.5.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-2.5.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-2.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-25.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-3.5.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-3.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-4.dat (moved) * tests/Tesselations/glucose/pre/glucose.xyz (moved) * tests/Tesselations/glucose/testsuite-glucose.at (added) * tests/Tesselations/heptan.test (deleted) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-1.5.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-2.5.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-2.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-25.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-3.5.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-3.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-4.dat (moved) * tests/Tesselations/heptan/pre/heptan.xyz (moved) * tests/Tesselations/heptan/testsuite-heptan.at (added) * tests/Tesselations/isoleucine.test (deleted) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-1.5.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-2.5.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-2.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-25.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-3.5.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-3.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-4.dat (moved) * tests/Tesselations/isoleucine/pre/isoleucine.xyz (moved) * tests/Tesselations/isoleucine/testsuite-isoleucine.at (added) * tests/Tesselations/molecuilder.in (added) * tests/Tesselations/neohexane.test (deleted) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-1.5.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-2.5.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-2.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-25.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-3.5.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-3.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-4.dat (moved) * tests/Tesselations/neohexane/pre/neohexane.xyz (moved) * tests/Tesselations/neohexane/testsuite-neohexane.at (added) * tests/Tesselations/proline.test (deleted) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-1.5.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-2.5.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-2.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-25.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-3.5.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-3.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-4.dat (moved) * tests/Tesselations/proline/pre/proline.xyz (moved) * tests/Tesselations/proline/testsuite-proline.at (added) * tests/Tesselations/putrescine.test (deleted) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-1.5.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-2.5.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-2.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-25.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-3.5.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-3.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-4.dat (moved) * tests/Tesselations/putrescine/pre/putrescine.xyz (moved) * tests/Tesselations/putrescine/testsuite-putrescine.at (added) * tests/Tesselations/tartaric_acid.test (deleted) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-1.5.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-2.5.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-2.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-25.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-3.5.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-3.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-4.dat (moved) * tests/Tesselations/tartaric_acid/pre/tartaric_acid.xyz (moved) * tests/Tesselations/tartaric_acid/testsuite-tartaric_acid.at (added) * tests/Tesselations/testsuite.at (added) Rewrote tests/Tesselations with autotest test driver. - this made ... Fri, 30 Sep 2011 08:19:37 GMT Frederik Heber [aba610] * tests/Fragmentations/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) FIX: EXTRA_DIST in tests/Tesselations and tests/Fragmentations lacked ... Thu, 22 Sep 2011 12:50:41 GMT Frederik Heber [a08d660] * LinearAlgebra/tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/Makefile.am (modified) * tests/regression/Makefile.am (modified) Fixed wrong version numbers in headers of testsuites. 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 ... Thu, 22 Sep 2011 12:50:41 GMT Frederik Heber [43a0ae] * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.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-unselect-atoms-molecules.at (modified) FIX: All Unselection actions now have keyword unselection instead of ... Thu, 22 Sep 2011 12:50:36 GMT Frederik Heber [f2872a] * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (added) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (added) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (moved) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (added) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (moved) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (added) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (deleted) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (added) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (added) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (added) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (added) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (moved) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) Split off Unselections from selections in Selection/Atoms. - each ... Thu, 22 Sep 2011 12:47:19 GMT Frederik Heber [d70fff] * tests/regression/Makefile.am (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (added) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (added) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (added) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (moved) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (added) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (added) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (added) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (added) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.at (deleted) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (moved) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (moved) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (moved) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (added) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (modified) Split off Unselections from selections in Selection/Molecules. - ... Wed, 21 Sep 2011 20:40:59 GMT Frederik Heber [7c958e] * tests/regression/CheckCommand.sh (deleted) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at (modified) Removed CheckCommand.sh in Selection/Molecules. - multiple ... Wed, 21 Sep 2011 20:40:59 GMT Frederik Heber [93eb00] * tests/regression/Selection/Atoms/AtomByElement/post/empty.xyz (added) * tests/regression/Selection/Atoms/AtomByElement/post/test-Be_present.xyz (added) * tests/regression/Selection/Atoms/AtomByElement/post/test-H_present.xyz (added) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (modified) FIX: Added forgotten regression test for unselect-atom-by-element. ... Wed, 21 Sep 2011 20:40:54 GMT Frederik Heber [520f93] * tests/regression/Makefile.am (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (moved) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (moved) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (moved) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (deleted) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (moved) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Split testsuite*.at files in regressions/Parser. - one test per ... 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, ... Thu, 21 Apr 2011 17:46:27 GMT Frederik Heber [61749d1] * LinearAlgebra/tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/Makefile.am (modified) * tests/regression/Makefile.am (modified) DISTFIX: package.m4 missing in several EXTRA_DISTS. - also, removed ... Thu, 21 Apr 2011 16:20:42 GMT Frederik Heber [c8cfe3] * tests/regression/Makefile.am (modified) DISTFIX: fixed typo in EXTRA_DIST. Thu, 21 Apr 2011 16:20:14 GMT Frederik Heber [768459] * LinearAlgebra/tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/Makefile.am (modified) * tests/regression/Makefile.am (modified) DISTFIX: replaced testsuite*.at by the filenames. Thu, 21 Apr 2011 13:51:13 GMT Frederik Heber [dac853c] * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/CommandAction/HelpAction.def (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) Rewrote HelpAction. - is currently only useful to ... Tue, 19 Apr 2011 11:51:40 GMT Frederik Heber [3bd460a] * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (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) All Actions on domain now state the final domain size. - default ... Mon, 18 Apr 2011 15:00:06 GMT Frederik Heber [7a1dd0] * src/Parser/PcpParser.cpp (modified) * src/config.cpp (modified) * tests/regression/Parser/Mpqc/pre/empty.in (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) * tests/regression/Parser/Pcp/pre/empty.conf (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Pdb/pre/empty.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) * tests/regression/Parser/Tremolo/pre/empty.data (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Parser/Xyz/pre/empty.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) Added regression tests on parsing present but empty files. - every ... Mon, 18 Apr 2011 12:45:06 GMT Frederik Heber [305e7e] * src/Parser/TremoloAtomInfoContainer.cpp (modified) * src/Parser/TremoloAtomInfoContainer.hpp (modified) * src/Parser/TremoloKey.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * tests/regression/Atoms/Add/post/test.data (modified) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/water.data (modified) * tests/regression/Molecules/Copy/post/tensid.data (modified) * tests/regression/Molecules/Copy/pre/tensid.data (modified) * tests/regression/Parser/Tremolo-Potentials/post/argon.data (modified) * tests/regression/Parser/Tremolo-Potentials/post/test.data (modified) * tests/regression/Parser/Tremolo-Potentials/pre/argon.data (modified) * tests/regression/Parser/Tremolo/post/argon.data (modified) * tests/regression/Parser/Tremolo/post/test.data (modified) * tests/regression/Parser/Tremolo/pre/argon.data (modified) * tests/regression/Parser/Tremolo/pre/test.data (modified) FIX: Type is actually spelled type with TREMOLO. - corrected in ... Mon, 18 Apr 2011 12:45:06 GMT Frederik Heber [4217e7] * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-Potentials/post/argon.data (added) * tests/regression/Parser/Tremolo-Potentials/post/test.data (added) * tests/regression/Parser/Tremolo-Potentials/pre/argon.data (added) * tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials (added) * tests/regression/Parser/Tremolo-Potentials/pre/test.xyz (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added regression test on --parse-tremolo-potentials. Wed, 02 Mar 2011 21:53:09 GMT Frederik Heber [2fa1dc] * tests/regression/Fragmentation/2ndOrder/post/BondFragment0.conf (deleted) * tests/regression/Fragmentation/MaxOrder/pre/test.conf (deleted) Removed regression folders Fragmentation/2ndOrder and ./MaxOrder. 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 ... Wed, 02 Mar 2011 21:48:20 GMT Frederik Heber [435065] * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (modified) * src/Dynamics/VerletForceIntegration.hpp (added) * src/Makefile.am (modified) * src/atom_atominfo.cpp (modified) * src/atom_atominfo.hpp (modified) * src/molecule.hpp (modified) * src/molecule_dynamics.cpp (modified) * tests/regression/Molecules/VerletIntegration/post/test.conf (moved) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) Rewrote VerletForceIntegration into a functor in Dynamics/. - we ... Wed, 02 Mar 2011 21:40:51 GMT Frederik Heber [eb33c4] * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def (modified) * src/Dynamics/LinearInterpolationBetweenSteps.hpp (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/post/teststep.conf (added) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) LinearInterpolationofTrajectoriesAction only interpolates, does not ... Tue, 01 Mar 2011 13:17:09 GMT Frederik Heber [fe6f20] * src/Actions/AtomAction/SaveSelectedAtomsAction.cpp (added) * src/Actions/AtomAction/SaveSelectedAtomsAction.def (added) * src/Actions/AtomAction/SaveSelectedAtomsAction.hpp (moved) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp (moved) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.def (moved) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.hpp (added) * tests/regression/Atoms/SaveSelectedAtoms/post/testsave.xyz (added) * tests/regression/Atoms/SaveSelectedAtoms/pre/test.xyz (added) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (added) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/SaveSelectedMolecules/post/testsave.xyz (added) * tests/regression/Molecules/SaveSelectedMolecules/pre/test.xyz (added) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) New Action SaveSelectedAtoms and renamed SaveAction -> ... Tue, 01 Mar 2011 13:17:09 GMT Frederik Heber [8009ce] * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.def (modified) * src/AtomSet.hpp (modified) * src/Dynamics/OutputTemperature.hpp (added) * src/Makefile.am (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) Rewrote OutputTemperature into a functor in Dynamics/ - formerly ... Tue, 01 Mar 2011 13:17:07 GMT Frederik Heber [0cbad2] * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.def (modified) * src/bondgraph.cpp (modified) * src/bondgraph.hpp (modified) * src/molecule.hpp (modified) * src/molecule_graph.cpp (modified) * tests/regression/Molecules/BondFile/post/test.pdb (added) * tests/regression/Molecules/BondFile/pre/silica.dbond.0000 (added) * tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb (added) * tests/regression/Molecules/BondFile/pre/test.dbond (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (modified) Moved molecule::CreateAdjacencyListFromDbondFile() over to BondGraph ... Tue, 01 Mar 2011 12:49:28 GMT Frederik Heber [3738f0] * src/Actions/FragmentationAction/CreateAdjacencyAction.cpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/AtomSet.hpp (modified) * src/bondgraph.cpp (modified) * src/bondgraph.hpp (modified) * src/linkedcell.cpp (modified) * src/linkedcell.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_graph.cpp (modified) * src/unittests/AnalysisBondsUnitTest.cpp (modified) * src/unittests/BondGraphUnitTest.cpp (modified) * src/unittests/CountBondsUnitTest.cpp (modified) * tests/Fragmentations/defs.in (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) Moved molecule::CreateAdjacencyList over to class BondGraph. to ... Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [d4a44c] * src/Actions/FragmentationAction/CreateAdjacencyAction.cpp (moved) * src/Actions/FragmentationAction/CreateAdjacencyAction.def (moved) * src/Actions/FragmentationAction/CreateAdjacencyAction.hpp (moved) * src/Actions/Makefile.am (modified) * tests/regression/Graph/1/pre/test2.conf (deleted) Renamed ConstructBondGraphAction -> CreateAdjacencyAction. Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [caa06ef] * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/IPointCloud.hpp (modified) * src/PointCloudAdaptor.hpp (modified) * src/boundary.cpp (modified) * src/molecule_graph.cpp (modified) * src/tesselation.cpp (modified) * src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/unittests/LinkedCellUnitTest.cpp (modified) * src/unittests/TesselationUnitTest.cpp (modified) * src/unittests/Tesselation_InsideOutsideUnitTest.cpp (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) Added name to PointCloudAdaptor, set by constructor. - name is used ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [34c43a] * configure.ac (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/IPointCloud.hpp (added) * src/Makefile.am (modified) * src/PointCloud.cpp (deleted) * src/PointCloud.hpp (deleted) * src/PointCloudAdaptor.hpp (added) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/ellipsoid.cpp (modified) * src/linkedcell.cpp (modified) * src/linkedcell.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_graph.cpp (modified) * src/molecule_pointcloud.cpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) * src/tesselationhelpers.cpp (modified) * src/tesselationhelpers.hpp (modified) * src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/unittests/LinkedCellUnitTest.cpp (modified) * src/unittests/TesselationUnitTest.cpp (modified) * src/unittests/TesselationUnitTest.hpp (modified) * src/unittests/Tesselation_BoundaryTriangleUnitTest.hpp (modified) * src/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified) * src/unittests/Tesselation_InsideOutsideUnitTest.hpp (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) Bigger change: Replaced PointCloud by PointCloudAdaptor. - ... Tue, 01 Mar 2011 10:16:37 GMT Frederik Heber [0180d6] * src/Parser/XyzParser.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.hpp (modified) * tests/regression/Parser/Xyz/post/testmulti.xyz (added) * tests/regression/Parser/Xyz/pre/testmulti.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) Enhanced XyzParser to load and save multiple time steps. - Extended ... Thu, 24 Feb 2011 20:22:51 GMT Frederik Heber [c6aeb1] * tests/regression/Parser/Pdb/post/test_conect.pdb (added) * tests/regression/Parser/Pdb/pre/test_conect.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) Added regression test for Parser/Pdb for PDB files with CONECT entries. Thu, 24 Feb 2011 19:55:15 GMT Frederik Heber [9dba5f] * src/Parser/PdbAtomInfoContainer.cpp (modified) * src/Parser/PdbAtomInfoContainer.hpp (modified) * src/Parser/PdbKey.hpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/PdbParser.hpp (modified) * tests/regression/Parser/Pdb/post/testmulti.pdb (added) * tests/regression/Parser/Pdb/post/testmulti2.pdb (added) * tests/regression/Parser/Pdb/pre/testmulti.pdb (added) * tests/regression/Parser/Pdb/pre/testmulti2.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) PdbParser can now load and save multiple time steps. - WARNING: ... Thu, 24 Feb 2011 19:48:13 GMT Frederik Heber [fcac72] * src/Parser/PcpParser.cpp (modified) * src/config.cpp (modified) * tests/regression/Parser/Pcp/post/testmulti.conf (added) * tests/regression/Parser/Pcp/pre/testmulti.conf (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) Added multiple time steps to PcpParser::OutputAtoms(). - removed ... Thu, 24 Feb 2011 19:47:41 GMT Frederik Heber [6a465e] * src/ConfigFileBuffer.cpp (modified) * src/Parser/unittests/ParserPcpUnitTest.cpp (modified) * src/config.cpp (modified) * tests/regression/Molecules/SaveTemperature/post/test.ekin (modified) Rewrote LoadMolecule() for PcpParser. - LoadMolecule() rewritten as ... Thu, 24 Feb 2011 16:01:50 GMT Frederik Heber [aa04ae] * src/Actions/Makefile.am (modified) * src/Actions/WorldAction/SetWorldTimeAction.cpp (added) * src/Actions/WorldAction/SetWorldTimeAction.def (added) * src/Actions/WorldAction/SetWorldTimeAction.hpp (added) * tests/regression/Makefile.am (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (added) * tests/regression/Options/testsuite-options.at (modified) Implemented SetWorldTimeAction and regression test on that. - ... Fri, 11 Feb 2011 21:37:26 GMT Frederik Heber [7a51be] * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.def (modified) * src/Parser/FormatParserStorage.cpp (modified) * src/Parser/FormatParserStorage.hpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/water.data (modified) * tests/regression/Filling/FillWithMolecule/post/empty.xyz (added) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) new function FormatParserStorage::get to obtain specialized ... Fri, 11 Feb 2011 20:55:44 GMT Frederik Heber [170ba6] * configure.ac (modified) * src/Descriptors/MoleculeOrderDescriptor.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (added) * tests/regression/Selection/Molecules/MoleculeByOrder/post/empty.xyz (added) * tests/regression/Selection/Molecules/MoleculeByOrder/post/twowater.xyz (added) * tests/regression/Selection/Molecules/MoleculeByOrder/post/water_id0.xyz (added) * tests/regression/Selection/Molecules/MoleculeByOrder/post/water_id1.xyz (added) * tests/regression/Selection/Molecules/MoleculeByOrder/pre/twowater.xyz (added) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (added) * tests/regression/Selection/testsuite-selection.at (modified) BUGFIX: MoleculeOrderDescription was not working in reverse because ... Thu, 10 Feb 2011 19:09:31 GMT Frederik Heber [23d7ff] * src/Actions/Action.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified) Added default rotation angles to (Not)AllAtomsInsideCuboidAction. - ... Wed, 09 Feb 2011 20:04:56 GMT Frederik Heber [acd638] * src/Parser/TremoloParser.cpp (modified) * tests/regression/Molecules/Copy/post/tensid.data (added) * tests/regression/Molecules/Copy/pre/tensid.data (added) * tests/regression/Molecules/Copy/pre/tensid.potentials (added) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) BUGFIX: copied atoms were not correctly stored with respect to Type, ... Mon, 07 Feb 2011 10:45:43 GMT Frederik Heber [4cbca0] * src/Parser/MpqcParser.cpp (modified) * tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in (added) * tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/post/testCLHF.in (added) * tests/regression/Parser/Mpqc/post/testCLKS.in (added) * tests/regression/Parser/Mpqc/post/testMBPT2.in (moved) * tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (added) * tests/regression/Parser/Mpqc/pre/testCLHF.in (added) * tests/regression/Parser/Mpqc/pre/testCLKS.in (added) * tests/regression/Parser/Mpqc/pre/testMBPT2.in (added) * tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) Implemented full MpqcParser::load(). - regression tests for four ... Mon, 07 Feb 2011 10:43:50 GMT Frederik Heber [963321a] * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SetGaussianBasisAction.cpp (deleted) * src/Actions/ParserAction/SetMpqcParametersAction.cpp (added) * src/Actions/ParserAction/SetMpqcParametersAction.def (moved) * src/Actions/ParserAction/SetMpqcParametersAction.hpp (moved) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at (deleted) * tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Converted SetGaussianBasisAction into SetMpqcParametersAction. - ... Mon, 07 Feb 2011 10:43:35 GMT Frederik Heber [61d69a4] * src/Parser/Makefile.am (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/MpqcParser_Parameters.cpp (added) * src/Parser/MpqcParser_Parameters.hpp (added) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.hpp (modified) * tests/regression/Atoms/Add/post/test.in (modified) * tests/regression/Atoms/Remove/post/test.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) Added MpqcParser_Parameter class to MpqcParser. - contains all ... Mon, 07 Feb 2011 10:27:18 GMT Frederik Heber [bb74ba] * src/Parser/MpqcParser.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * tests/regression/Atoms/Add/post/test.in (modified) * tests/regression/Atoms/Remove/post/test.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) * tests/regression/Parser/Mpqc/pre/test.in (modified) MpqcParser now writes correct MP2 configuration. - while the ... Mon, 07 Feb 2011 10:25:52 GMT Frederik Heber [881c05] * tests/regression/Makefile.am (modified) * tests/regression/Tesselation/BigConvex/post/NonConvexEnvelope.dat (moved) * tests/regression/Tesselation/BigConvex/post/NonConvexEnvelope.r3d (moved) * tests/regression/Tesselation/BigConvex/post/test.conf (moved) * tests/regression/Tesselation/BigConvex/pre/test.conf (moved) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (added) * tests/regression/Tesselation/BigNonConvex/post/NonConvexEnvelope.dat (moved) * tests/regression/Tesselation/BigNonConvex/post/NonConvexEnvelope.r3d (moved) * tests/regression/Tesselation/BigNonConvex/post/tecplot.phy (moved) * tests/regression/Tesselation/BigNonConvex/post/test.conf (moved) * tests/regression/Tesselation/BigNonConvex/pre/test.conf (moved) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (added) * tests/regression/Tesselation/Convex/post/ConvexEnvelope.dat (moved) * tests/regression/Tesselation/Convex/post/ConvexEnvelope.r3d (moved) * tests/regression/Tesselation/Convex/post/NonConvexEnvelope.dat (moved) * tests/regression/Tesselation/Convex/post/NonConvexEnvelope.r3d (moved) * tests/regression/Tesselation/Convex/post/test.conf (moved) * tests/regression/Tesselation/Convex/pre/test.conf (moved) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (added) * tests/regression/Tesselation/NonConvex/post/NonConvexEnvelope.dat (moved) * tests/regression/Tesselation/NonConvex/post/NonConvexEnvelope.r3d (moved) * tests/regression/Tesselation/NonConvex/post/test.conf (moved) * tests/regression/Tesselation/NonConvex/pre/test.conf (moved) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (added) * tests/regression/Tesselation/testsuite-tesselation.at (added) * tests/regression/testsuite-tesselation.at (deleted) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Tesselation. - all ... Mon, 07 Feb 2011 10:25:51 GMT Frederik Heber [b5ad39] * tests/regression/Makefile.am (modified) * tests/regression/Simple_configuration/1/post/test.xyz (deleted) * tests/regression/testsuite-simple_configuration.at (deleted) * tests/regression/testsuite.at (modified) Removed Simple_configuration testsuite. - removed test on creation ... Mon, 07 Feb 2011 10:25:51 GMT Frederik Heber [2700983] * tests/regression/Makefile.am (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (added) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (added) * tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at (added) * tests/regression/Options/Empty/pre/empty.conf (moved) * tests/regression/Options/Empty/testsuite-options-empty-configs.at (added) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (added) * tests/regression/Options/Help/testsuite-options-help.at (added) * tests/regression/Options/InvalidCommands/pre/test.conf (moved) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (added) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (added) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (added) * tests/regression/Options/Warranty/testsuite-options-warranty.at (added) * tests/regression/Options/testsuite-options.at (modified) * tests/regression/testsuite-simple_configuration.at (modified) Extended regression testsuite structure of Options from ... Mon, 07 Feb 2011 10:25:38 GMT Frederik Heber [d445e4] * tests/regression/Atoms/Add/post/empty.conf (moved) * tests/regression/Atoms/Add/post/test.conf (moved) * tests/regression/Atoms/Add/post/test.data (added) * tests/regression/Atoms/Add/post/test.in (moved) * tests/regression/Atoms/Add/post/test.pdb (added) * tests/regression/Atoms/Add/post/test.xyz (moved) * tests/regression/Atoms/Add/testsuite-atoms-add.at (added) * tests/regression/Atoms/ChangeElement/post/test.xyz (moved) * tests/regression/Atoms/ChangeElement/pre/test.xyz (moved) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (added) * tests/regression/Atoms/Remove/post/test.conf (moved) * tests/regression/Atoms/Remove/post/test.in (moved) * tests/regression/Atoms/Remove/post/test.xyz (moved) * tests/regression/Atoms/Remove/pre/test.conf (moved) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (added) * tests/regression/Atoms/RemoveInsideCuboid/post/test-cuboid.xyz-sorted (moved) * tests/regression/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted (moved) * tests/regression/Atoms/RemoveInsideCuboid/post/test.xyz-sorted (moved) * tests/regression/Atoms/RemoveInsideCuboid/pre/test.xyz (moved) * tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (added) * tests/regression/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted (moved) * tests/regression/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted (moved) * tests/regression/Atoms/RemoveInsideSphere/post/test.xyz-sorted (added) * tests/regression/Atoms/RemoveInsideSphere/pre/test.xyz (added) * tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (added) * tests/regression/Atoms/Translation/post/test-shifted.xyz (moved) * tests/regression/Atoms/Translation/post/test.xyz (moved) * tests/regression/Atoms/Translation/pre/test.xyz (moved) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (added) * tests/regression/Atoms/testsuite-atoms.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Atoms. - All atom-related ... Mon, 07 Feb 2011 10:15:38 GMT Frederik Heber [f2230e] * tests/regression/Makefile.am (modified) * tests/regression/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at (moved) * tests/regression/Parser/Mpqc/post/test.in (moved) * tests/regression/Parser/Mpqc/pre/test.in (added) * tests/regression/Parser/Mpqc/pre/test.xyz (moved) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (added) * tests/regression/Parser/Pcp/post/test.conf (moved) * tests/regression/Parser/Pcp/pre/test.conf (moved) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (added) * tests/regression/Parser/Pdb/post/test.pdb (moved) * tests/regression/Parser/Pdb/pre/test.pdb (moved) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (added) * tests/regression/Parser/Tremolo/post/argon.data (added) * tests/regression/Parser/Tremolo/post/test.data (added) * tests/regression/Parser/Tremolo/pre/argon.data (added) * tests/regression/Parser/Tremolo/pre/test.data (added) * tests/regression/Parser/Tremolo/pre/test.xyz (moved) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (added) * tests/regression/Parser/Xyz/post/test.xyz (added) * tests/regression/Parser/Xyz/pre/test.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (added) * tests/regression/Parser/testsuite-parser.at (added) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Parser. - specifics ... Fri, 04 Feb 2011 19:11:51 GMT Frederik Heber [0a2b34] * tests/regression/Makefile.am (modified) * tests/regression/Options/testsuite-options.at (moved) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Options. - ... 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 19:10:27 GMT Frederik Heber [70269a] * src/Actions/FragmentationAction/SubgraphDissectionAction.def (modified) * tests/regression/Graph/DepthFirstSearch/post/test.conf (moved) * tests/regression/Graph/DepthFirstSearch/pre/test.conf (moved) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (added) * tests/regression/Graph/SubgraphDissection/pre/test.conf (moved) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (added) * tests/regression/Graph/testsuite-graph.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite-graph.at (deleted) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Graph. - all numbered ... Fri, 04 Feb 2011 19:09:04 GMT Frederik Heber [7811bf] * src/Actions/FragmentationAction/FragmentationAction.def (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/pre/test.conf (moved) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (added) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment0.conf (added) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment0.xyz (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment1.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment1.xyz (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment2.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment2.xyz (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment3.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment3.xyz (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment4.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment4.xyz (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragmentAdjacency.dat (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragmentForces-Factors.dat (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragmentKeySets.dat (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragmentOrderAtSite.dat (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragmentTE-Factors.dat (moved) * tests/regression/Fragmentation/FragmentMolecule/post/test.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/pre/test.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Changed regression testsuite structure of Fragmentation. - all ... Fri, 04 Feb 2011 19:00:02 GMT Frederik Heber [08e6c8] * tests/regression/Filling/FillVoidWithMolecule/post/empty.xyz (moved) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (moved) * tests/regression/Filling/FillVoidWithMolecule/post/test.conf (moved) * tests/regression/Filling/FillVoidWithMolecule/post/test.xyz (moved) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (moved) * tests/regression/Filling/FillVoidWithMolecule/pre/test.conf (moved) * tests/regression/Filling/FillVoidWithMolecule/pre/water.data (moved) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (moved) * tests/regression/Filling/FillWithMolecule/post/test.conf (moved) * tests/regression/Filling/FillWithMolecule/pre/test.conf (moved) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (moved) * tests/regression/Filling/SuspendInWater/pre/test.conf (moved) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (added) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Filling/testsuite-suspend-in-water.at (deleted) * tests/regression/Makefile.am (modified) Changed regression testsuite structure of Filling. - all numbered ... Fri, 04 Feb 2011 18:57:41 GMT Frederik Heber [8a957e] * src/Actions/WorldAction/AddEmptyBoundaryAction.def (modified) * tests/regression/Domain/AddEmptyBoundary/post/test.conf (moved) * tests/regression/Domain/AddEmptyBoundary/pre/test.conf (moved) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (added) * tests/regression/Domain/CenterInBox/post/test.conf (moved) * tests/regression/Domain/CenterInBox/pre/test.conf (moved) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (added) * tests/regression/Domain/CenterOnEdge/post/test.conf (moved) * tests/regression/Domain/CenterOnEdge/pre/test.conf (moved) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (added) * tests/regression/Domain/ChangeBox/post/test.conf (moved) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (added) * tests/regression/Domain/RepeatBox/post/test-x.xyz (moved) * tests/regression/Domain/RepeatBox/post/test-y.xyz (moved) * tests/regression/Domain/RepeatBox/post/test-z.xyz (moved) * tests/regression/Domain/RepeatBox/post/test.xyz (moved) * tests/regression/Domain/RepeatBox/pre/test.conf (moved) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (added) * tests/regression/Domain/ScaleBox/post/test.conf (moved) * tests/regression/Domain/ScaleBox/pre/test.conf (moved) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (added) * tests/regression/Domain/testsuite-domain.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite-domain.at (deleted) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Domain. - 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 ... Fri, 04 Feb 2011 18:56:38 GMT Frederik Heber [f0d1f0] * tests/regression/testsuite.at (modified) Inserted manner how to avoid warning about muplitply included ... Fri, 04 Feb 2011 18:56:38 GMT Frederik Heber [15f6e9] * tests/Fragmentations/1_2-dimethoxyethane.test (modified) * tests/Fragmentations/1_2-dimethylbenzene.test (modified) * tests/Fragmentations/2-methylcyclohexanone.test (modified) * tests/Fragmentations/N_N-dimethylacetamide.test (modified) * tests/Fragmentations/benzene.test (modified) * tests/Fragmentations/cholesterol.test (modified) * tests/Fragmentations/cycloheptane.test (modified) * tests/Fragmentations/dimethyl_bromomalonate.test (modified) * tests/Fragmentations/glucose.test (modified) * tests/Fragmentations/heptan.test (modified) * tests/Fragmentations/isoleucine.test (modified) * tests/Fragmentations/neohexane.test (modified) * tests/Fragmentations/proline.test (modified) * tests/Fragmentations/putrescine.test (modified) * tests/Fragmentations/tartaric_acid.test (modified) Extended Fragmentations tests by check for number of fragments per ... Fri, 04 Feb 2011 18:56:38 GMT Frederik Heber [038713] * configure.ac (modified) * tests/Fragmentations/1_2-dimethoxyethane.test (added) * tests/Fragmentations/1_2-dimethoxyethane/1_2-dimethoxyethane.xyz (added) * tests/Fragmentations/1_2-dimethylbenzene.test (added) * tests/Fragmentations/1_2-dimethylbenzene/1_2-dimethylbenzene.xyz (added) * tests/Fragmentations/2-methylcyclohexanone.test (added) * tests/Fragmentations/2-methylcyclohexanone/2-methylcyclohexanone.xyz (added) * tests/Fragmentations/Makefile.am (added) * tests/Fragmentations/N_N-dimethylacetamide.test (added) * tests/Fragmentations/N_N-dimethylacetamide/N_N-dimethylacetamide.xyz (added) * tests/Fragmentations/benzene.test (added) * tests/Fragmentations/benzene/benzene.xyz (added) * tests/Fragmentations/cholesterol.test (added) * tests/Fragmentations/cholesterol/cholesterol.xyz (added) * tests/Fragmentations/cycloheptane.test (added) * tests/Fragmentations/cycloheptane/cycloheptane.xyz (added) * tests/Fragmentations/defs.in (added) * tests/Fragmentations/dimethyl_bromomalonate.test (added) * tests/Fragmentations/dimethyl_bromomalonate/dimethyl_bromomalonate.xyz (added) * tests/Fragmentations/glucose.test (added) * tests/Fragmentations/glucose/glucose.xyz (added) * tests/Fragmentations/heptan.test (added) * tests/Fragmentations/heptan/heptan.xyz (added) * tests/Fragmentations/isoleucine.test (added) * tests/Fragmentations/isoleucine/isoleucine.xyz (added) * tests/Fragmentations/neohexane.test (added) * tests/Fragmentations/neohexane/neohexane.xyz (added) * tests/Fragmentations/proline.test (added) * tests/Fragmentations/proline/proline.xyz (added) * tests/Fragmentations/putrescine.test (added) * tests/Fragmentations/putrescine/putrescine.xyz (added) * tests/Fragmentations/tartaric_acid.test (added) * tests/Fragmentations/tartaric_acid/tartaric_acid.xyz (added) * tests/Makefile.am (modified) Added Fragmentations test in the spirit of the Tesselations test. - ... Fri, 04 Feb 2011 18:56:38 GMT Frederik Heber [17f3cd] * tests/regression/Fragmentation/2ndOrder/post/BondFragment0.conf (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragment0.xyz (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragment1.conf (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragment1.xyz (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragment2.conf (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragment2.xyz (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragment3.conf (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragment3.xyz (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragment4.conf (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragment4.xyz (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragmentAdjacency.dat (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragmentForces-Factors.dat (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragmentKeySets.dat (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragmentOrderAtSite.dat (moved) * tests/regression/Fragmentation/2ndOrder/post/BondFragmentTE-Factors.dat (moved) * tests/regression/Fragmentation/2ndOrder/post/test.conf (moved) * tests/regression/Fragmentation/2ndOrder/pre/test.conf (moved) * tests/regression/Fragmentation/ConfigCheck/pre/test.conf (moved) * tests/regression/Fragmentation/MaxOrder/pre/test.conf (moved) * tests/regression/Fragmentation/testsuite-fragmentation-2nd-order.at (added) * tests/regression/Fragmentation/testsuite-fragmentation-config-check.at (added) * tests/regression/Fragmentation/testsuite-fragmentation-maxorder.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite-fragmentation.at (deleted) * tests/regression/testsuite.at (modified) Placed regression tests Fragmentation into own folder and one file ... Fri, 04 Feb 2011 18:56:38 GMT Frederik Heber [4e855e] * src/Actions/CommandAction/BondLengthTableAction.cpp (modified) * src/Actions/CommandAction/BondLengthTableAction.def (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/bondgraph.cpp (modified) * src/bondgraph.hpp (modified) * src/builder_init.cpp (modified) * src/molecule_dynamics.cpp (modified) * src/molecule_graph.cpp (modified) * src/parser.cpp (modified) * src/parser.hpp (modified) * src/unittests/AnalysisBondsUnitTest.cpp (modified) * src/unittests/BondGraphUnitTest.cpp (modified) * src/unittests/BondGraphUnitTest.hpp (modified) * tests/regression/Graph/1/pre/test2.conf (added) * tests/regression/testsuite-graph.at (modified) BondGraph::LoadBondLengthTable() now accepts istream instead of const ... Thu, 03 Feb 2011 09:59:58 GMT Frederik Heber [fd3788] * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/defs.in (modified) Corrected CLEANUP use for Tesselations tests. - CLEANUP wrongly ... Thu, 03 Feb 2011 09:59:58 GMT Frederik Heber [5817ef] * tests/regression/Selection/Atoms/testsuite-selection-atom-by-id.at (modified) FIX: regression test Selections/Atoms/6 did not use /bin/cp. - if ... Thu, 03 Feb 2011 09:59:57 GMT Frederik Heber [0275ad] * configure.ac (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.def (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.def (modified) * src/Actions/ValueStorage.cpp (modified) * src/Actions/ValueStorage.hpp (modified) * src/RandomNumbers/Makefile.am (modified) * src/RandomNumbers/RandomNumberDistribution.hpp (modified) * src/RandomNumbers/RandomNumberDistributionFactory.cpp (modified) * src/RandomNumbers/RandomNumberDistributionFactory.def (modified) * src/RandomNumbers/RandomNumberDistributionFactory.hpp (modified) * src/RandomNumbers/RandomNumberDistributionFactory.undef (modified) * src/RandomNumbers/RandomNumberDistribution_Encapsulation.cpp (modified) * src/RandomNumbers/RandomNumberDistribution_Encapsulation.hpp (modified) * src/RandomNumbers/RandomNumberDistribution_Parameters.cpp (added) * src/RandomNumbers/RandomNumberDistribution_Parameters.hpp (added) * src/RandomNumbers/RandomNumberEngine.hpp (modified) * src/RandomNumbers/RandomNumberEngineFactory.cpp (modified) * src/RandomNumbers/RandomNumberEngineFactory.def (modified) * src/RandomNumbers/RandomNumberEngineFactory.hpp (modified) * src/RandomNumbers/RandomNumberEngineFactory.undef (modified) * src/RandomNumbers/RandomNumberEngine_Encapsulation.hpp (modified) * src/RandomNumbers/RandomNumberEngine_Parameters.cpp (added) * src/RandomNumbers/RandomNumberEngine_Parameters.hpp (added) * src/RandomNumbers/RandomNumberGeneratorFactory.def (modified) * src/RandomNumbers/unittests/RandomNumberDistributionFactoryUnitTest.cpp (modified) * src/RandomNumbers/unittests/RandomNumberDistributionFactoryUnitTest.hpp (modified) * src/RandomNumbers/unittests/RandomNumberEngineFactoryUnitTest.cpp (modified) * src/RandomNumbers/unittests/RandomNumberEngineFactoryUnitTest.hpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/CommandLineUI/Query/RandomNumberDistribution_ParametersCommandLineQuery.cpp (added) * src/UIElements/CommandLineUI/TypeEnumContainer.cpp (modified) * src/UIElements/CommandLineUI/TypeEnumContainer.hpp (modified) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/Pipe/RandomNumberDistribution_ParametersQtQueryPipe.cpp (added) * src/UIElements/Qt4/Pipe/RandomNumberDistribution_ParametersQtQueryPipe.hpp (added) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/RandomNumberDistribution_ParametersQtQuery.cpp (added) * src/UIElements/Query/RandomNumberDistribution_ParametersQuery.cpp (added) * src/UIElements/TextUI/Query/RandomNumberDistribution_ParametersTextQuery.cpp (added) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * src/unittests/DummyUI.hpp (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) Final step in Random numbers is done ... - requires CodePatterns ... Thu, 03 Feb 2011 09:51:19 GMT Frederik Heber [3f9eba] * configure.ac (modified) * src/Actions/Makefile.am (modified) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (added) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.def (added) * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.hpp (added) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp (added) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.def (added) * src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.hpp (added) * src/Makefile.am (modified) * src/RandomNumbers/RandomNumberDistribution.hpp (added) * src/RandomNumbers/RandomNumberDistribution_Encapsulation.hpp (added) * src/RandomNumbers/RandomNumberEngine.hpp (added) * src/RandomNumbers/RandomNumberEngine_Encapsulation.hpp (added) * src/RandomNumbers/RandomNumberGenerator.cpp (added) * src/RandomNumbers/RandomNumberGenerator.hpp (added) * src/RandomNumbers/RandomNumberGeneratorFactory.cpp (added) * src/RandomNumbers/RandomNumberGeneratorFactory.def (added) * src/RandomNumbers/RandomNumberGeneratorFactory.hpp (added) * src/RandomNumbers/RandomNumberGeneratorFactory.undef (added) * src/RandomNumbers/RandomNumberGenerator_Encapsulation.hpp (added) * src/RandomNumbers/TemplatePowerSetGenerator.hpp (added) * src/RandomNumbers/unittests/Makefile.am (added) * src/RandomNumbers/unittests/RandomNumberGeneratorFactoryUnitTest.cpp (added) * src/RandomNumbers/unittests/RandomNumberGeneratorFactoryUnitTest.hpp (added) * src/builder_init.cpp (modified) * src/unittests/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (added) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (added) * tests/regression/RandomNumbers/testsuite-randomnumbers.at (added) * tests/regression/testsuite.at (modified) New classes for random number generation. - we use boost::random as ... 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 ... Thu, 03 Feb 2011 09:51:18 GMT Frederik Heber [9df680] * src/atom.cpp (modified) * src/boundary.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * tests/regression/Filling/3/post/tensid.data (modified) * tests/regression/Filling/3/post/test.xyz (modified) FIX: FillVoidWithMolecule() now centers filler molecule at its center ... Thu, 03 Feb 2011 09:51:18 GMT Frederik Heber [d6f886] * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.def (modified) * tests/regression/Filling/testsuite-fill-void-with-molecule.at (moved) * tests/regression/Filling/testsuite-fill-with-molecule.at (added) * tests/regression/Filling/testsuite-filling.at (added) * tests/regression/Filling/testsuite-suspend-in-water.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite.at (modified) changed stupid --lengths parameter of fill...-with-molecule into ... Thu, 03 Feb 2011 09:51:18 GMT Frederik Heber [66fd49] * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def (modified) * src/Box.cpp (modified) * src/Box.hpp (modified) * src/LinearAlgebra/RealSpaceMatrix.cpp (modified) * src/LinearAlgebra/RealSpaceMatrix.hpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * tests/regression/Filling/3/post/empty.xyz (added) * tests/regression/Filling/3/post/tensid.data (modified) * tests/regression/Filling/3/post/test.xyz (modified) * tests/regression/testsuite-filling.at (modified) Rewrite of FillVoidWithMoleculeAction. FillVoidWithMoleculeAction: ... Thu, 03 Feb 2011 09:51:18 GMT Frederik Heber [cb9de4] * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def (modified) * tests/regression/testsuite-molecules.at (modified) Parameter for rotate-around-self axis is now called 'axis' not ... Thu, 23 Dec 2010 17:40:13 GMT Frederik Heber [56f73b] * src/Actions/Action.hpp (modified) * src/Actions/ActionHistory.hpp (modified) * src/Actions/ActionRegistry.hpp (modified) * src/Actions/ActionSequence.hpp (modified) * src/Actions/Action_impl_header.hpp (modified) * src/Actions/Action_impl_pre.hpp (modified) * src/Actions/AnalysisAction/PrincipalAxisSystemAction.hpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.hpp (modified) * src/Actions/AtomAction/AddAction.hpp (modified) * src/Actions/AtomAction/ChangeElementAction.hpp (modified) * src/Actions/AtomAction/RemoveAction.hpp (modified) * src/Actions/AtomAction/RotateAroundOriginByAngleAction.hpp (modified) * src/Actions/AtomAction/TranslateAction.hpp (modified) * src/Actions/AtomsCalculation.hpp (modified) * src/Actions/AtomsCalculation_impl.hpp (modified) * src/Actions/Calculation.hpp (modified) * src/Actions/Calculation_impl.hpp (modified) * src/Actions/CommandAction/BondLengthTableAction.hpp (modified) * src/Actions/CommandAction/ElementDbAction.hpp (modified) * src/Actions/CommandAction/FastParsingAction.hpp (modified) * src/Actions/CommandAction/HelpAction.hpp (modified) * src/Actions/CommandAction/VerboseAction.hpp (modified) * src/Actions/CommandAction/VersionAction.hpp (modified) * src/Actions/CommandAction/WarrantyAction.hpp (modified) * src/Actions/ErrorAction.hpp (modified) * src/Actions/FragmentationAction/ConstructBondGraphAction.hpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.hpp (modified) * src/Actions/FragmentationAction/FragmentationAction.hpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.hpp (modified) * src/Actions/MakroAction.hpp (modified) * src/Actions/ManipulateAtomsProcess.hpp (modified) * src/Actions/MethodAction.hpp (modified) * src/Actions/MoleculeAction/BondFileAction.hpp (modified) * src/Actions/MoleculeAction/ChangeNameAction.hpp (modified) * src/Actions/MoleculeAction/CopyAction.hpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.hpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp (modified) * src/Actions/MoleculeAction/LoadAction.hpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp (modified) * src/Actions/MoleculeAction/SaveAction.hpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.hpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.hpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.hpp (modified) * src/Actions/MoleculeAction/SuspendInWaterAction.hpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.hpp (modified) * src/Actions/OptionRegistry.hpp (modified) * src/Actions/OptionTrait.hpp (modified) * src/Actions/Process.hpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsAction.hpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.hpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.hpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.hpp (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.hpp (modified) * src/Actions/SelectionAction/Atoms/AtomByIdAction.hpp (modified) * src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.hpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsAction.hpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.hpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.hpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.hpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.hpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByIdAction.hpp (modified) * src/Actions/SelectionAction/Molecules/AllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.hpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.hpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.hpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.hpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.hpp (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.hpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.hpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.hpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.hpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.hpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.hpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.hpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.hpp (modified) * src/Actions/ValueStorage.hpp (modified) * src/Actions/Values.hpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.hpp (modified) * src/Actions/WorldAction/BoundInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterInBoxAction.hpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.hpp (modified) * src/Actions/WorldAction/ChangeBoxAction.hpp (modified) * src/Actions/WorldAction/InputAction.hpp (modified) * src/Actions/WorldAction/OutputAction.hpp (modified) * src/Actions/WorldAction/RepeatBoxAction.hpp (modified) * src/Actions/WorldAction/ScaleBoxAction.hpp (modified) * src/Actions/WorldAction/SetDefaultNameAction.hpp (modified) * src/Actions/WorldAction/SetGaussianBasisAction.hpp (modified) * src/Actions/WorldAction/SetOutputFormatsAction.hpp (modified) * src/Actions/unittests/ActionRegistryUnitTest.hpp (modified) * src/Actions/unittests/ActionSequenceUnitTest.hpp (modified) * src/Actions/unittests/AtomsCalculationUnitTest.hpp (modified) * src/Actions/unittests/ManipulateAtomsUnitTest.hpp (modified) * src/AtomSet.hpp (modified) * src/AtomicInfo.hpp (modified) * src/BoundaryLineSet.hpp (modified) * src/BoundaryMaps.hpp (modified) * src/BoundaryPointSet.hpp (modified) * src/BoundaryPolygonSet.hpp (modified) * src/BoundaryTriangleSet.hpp (modified) * src/Box.hpp (modified) * src/CandidateForTesselation.hpp (modified) * src/Descriptors/AtomDescriptor.hpp (modified) * src/Descriptors/AtomDescriptor_impl.hpp (modified) * src/Descriptors/AtomIdDescriptor.hpp (modified) * src/Descriptors/AtomIdDescriptor_impl.hpp (modified) * src/Descriptors/AtomOfMoleculeSelectionDescriptor.hpp (modified) * src/Descriptors/AtomOfMoleculeSelectionDescriptor_impl.hpp (modified) * src/Descriptors/AtomSelectionDescriptor.hpp (modified) * src/Descriptors/AtomSelectionDescriptor_impl.hpp (modified) * src/Descriptors/AtomShapeDescriptor.hpp (modified) * src/Descriptors/AtomShapeDescriptor_impl.hpp (modified) * src/Descriptors/AtomTypeDescriptor.hpp (modified) * src/Descriptors/AtomTypeDescriptor_impl.hpp (modified) * src/Descriptors/DescriptorBase.hpp (modified) * src/Descriptors/DescriptorBase_impl.hpp (modified) * src/Descriptors/MoleculeDescriptor.hpp (modified) * src/Descriptors/MoleculeDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeFormulaDescriptor.hpp (modified) * src/Descriptors/MoleculeFormulaDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeIdDescriptor.hpp (modified) * src/Descriptors/MoleculeIdDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeNameDescriptor.hpp (modified) * src/Descriptors/MoleculeNameDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeOfAtomSelectionDescriptor.hpp (modified) * src/Descriptors/MoleculeOfAtomSelectionDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeOrderDescriptor.hpp (modified) * src/Descriptors/MoleculeOrderDescriptor_impl.hpp (modified) * src/Descriptors/MoleculePtrDescriptor.hpp (modified) * src/Descriptors/MoleculePtrDescriptor_impl.hpp (modified) * src/Descriptors/MoleculeSelectionDescriptor.hpp (modified) * src/Descriptors/MoleculeSelectionDescriptor_impl.hpp (modified) * src/Descriptors/SelectiveIterator.hpp (modified) * src/Descriptors/SelectiveIterator_impl.hpp (modified) * src/Descriptors/unittests/AtomDescriptorUnitTest.hpp (modified) * src/Descriptors/unittests/MoleculeDescriptorUnitTest.hpp (modified) * src/Exceptions/CustomException.hpp (modified) * src/Exceptions/IllegalTypeException.hpp (modified) * src/Exceptions/LinearDependenceException.hpp (modified) * src/Exceptions/MathException.hpp (modified) * src/Exceptions/MissingValueException.hpp (modified) * src/Exceptions/MultipleSolutionsException.hpp (modified) * src/Exceptions/NotInvertibleException.hpp (modified) * src/Exceptions/NotOnSurfaceException.hpp (modified) * src/Exceptions/ParseError.hpp (modified) * src/Exceptions/ShapeException.hpp (modified) * src/Exceptions/SkewException.hpp (modified) * src/Exceptions/ZeroVectorException.hpp (modified) * src/Formula.hpp (modified) * src/Helpers/defs.hpp (modified) * src/Helpers/fast_functions.hpp (modified) * src/LinearAlgebra/BoxVector.hpp (modified) * src/LinearAlgebra/Eigenspace.hpp (modified) * src/LinearAlgebra/Line.hpp (modified) * src/LinearAlgebra/LineSegment.hpp (modified) * src/LinearAlgebra/LineSegmentSet.hpp (modified) * src/LinearAlgebra/MatrixContent.hpp (modified) * src/LinearAlgebra/MatrixVector_ops.hpp (modified) * src/LinearAlgebra/Plane.hpp (modified) * src/LinearAlgebra/RealSpaceMatrix.hpp (modified) * src/LinearAlgebra/Space.hpp (modified) * src/LinearAlgebra/Subspace.hpp (modified) * src/LinearAlgebra/VectorContent.hpp (modified) * src/LinearAlgebra/VectorInterface.hpp (modified) * src/LinearAlgebra/VectorSet.hpp (modified) * src/LinearAlgebra/unittests/LineUnitTest.hpp (modified) * src/LinearAlgebra/unittests/LinearSystemOfEquationsUnitTest.hpp (modified) * src/LinearAlgebra/unittests/MatrixContentSymmetricUnitTest.hpp (modified) * src/LinearAlgebra/unittests/MatrixContentUnitTest.hpp (modified) * src/LinearAlgebra/unittests/MatrixUnitTest.hpp (modified) * src/LinearAlgebra/unittests/PlaneUnitTest.hpp (modified) * src/LinearAlgebra/unittests/VectorContentUnitTest.hpp (modified) * src/LinearAlgebra/unittests/VectorUnitTest.hpp (modified) * src/LinearAlgebra/vector_ops.hpp (modified) * src/Parser/ChangeTracker.hpp (modified) * src/Parser/FormatParser.hpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/PcpParser.hpp (modified) * src/Parser/PdbAtomInfoContainer.hpp (modified) * src/Parser/PdbKey.hpp (modified) * src/Parser/PdbParser.hpp (modified) * src/Parser/TremoloAtomInfoContainer.hpp (modified) * src/Parser/TremoloKey.hpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/XyzParser.hpp (modified) * src/Parser/unittests/ParserCommonUnitTest.hpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.hpp (modified) * src/PointCloud.hpp (modified) * src/Shapes/BaseShapes.hpp (modified) * src/Shapes/BaseShapes_impl.hpp (modified) * src/Shapes/Shape.hpp (modified) * src/Shapes/ShapeOps.hpp (modified) * src/Shapes/ShapeOps_impl.hpp (modified) * src/Shapes/Shape_impl.hpp (modified) * src/Shapes/unittests/ShapeUnitTest.hpp (modified) * src/SubspaceFactorizer.cpp (modified) * src/TesselPoint.hpp (modified) * src/Thermostats/Berendsen.hpp (modified) * src/Thermostats/GaussianThermostat.hpp (modified) * src/Thermostats/Langevin.hpp (modified) * src/Thermostats/NoThermostat.hpp (modified) * src/Thermostats/NoseHoover.hpp (modified) * src/Thermostats/Thermostat.hpp (modified) * src/Thermostats/Woodcock.hpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) * src/UIElements/CommandLineUI/CommandLineParser_validate.hpp (modified) * src/UIElements/CommandLineUI/CommandLineStatusIndicator.hpp (modified) * src/UIElements/CommandLineUI/CommandLineUIFactory.hpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.hpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/CommandLineUI/TypeEnumContainer.hpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/MainWindow.hpp (modified) * src/UIElements/Menu/Menu.hpp (modified) * src/UIElements/Menu/MenuDescription.hpp (modified) * src/UIElements/Menu/MenuInterface.hpp (modified) * src/UIElements/Menu/Qt4/QtMenu.hpp (modified) * src/UIElements/Menu/Qt4/QtMenuPipe.hpp (modified) * src/UIElements/Menu/TextMenu/ActionMenuItem.hpp (modified) * src/UIElements/Menu/TextMenu/DisplayMenuItem.hpp (modified) * src/UIElements/Menu/TextMenu/MenuItem.hpp (modified) * src/UIElements/Menu/TextMenu/SeparatorMenuItem.hpp (modified) * src/UIElements/Menu/TextMenu/SubMenuItem.hpp (modified) * src/UIElements/Menu/TextMenu/TextMenu.hpp (modified) * src/UIElements/Menu/TextMenu/TxMenu.hpp (modified) * src/UIElements/Menu/TextMenu/TxMenuLeaveAction.hpp (modified) * src/UIElements/Menu/unittests/MenuDescriptionUnitTest.hpp (modified) * src/UIElements/Qt4/Pipe/AtomQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/AtomsQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/BoxQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/DoubleQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/ElementQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/ElementsQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/EmptyQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/FileQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/IntQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/MoleculeQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/MoleculesQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/QtQueryListPipe.hpp (modified) * src/UIElements/Qt4/Pipe/QtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/StringQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/VectorQtQueryPipe.hpp (modified) * src/UIElements/Qt4/Pipe/VectorsQtQueryPipe.hpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Qt4/QtUIFactory.hpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * src/UIElements/TextUI/TextStatusIndicator.hpp (modified) * src/UIElements/TextUI/TextUIFactory.hpp (modified) * src/UIElements/TextUI/TextWindow.hpp (modified) * src/UIElements/UIFactory.hpp (modified) * src/UIElements/Views/MethodStringView.hpp (modified) * src/UIElements/Views/Qt4/GLMoleculeView.hpp (modified) * src/UIElements/Views/Qt4/QtMoleculeView.hpp (modified) * src/UIElements/Views/Qt4/QtStatusBar.hpp (modified) * src/UIElements/Views/Qt4/QtWorldView.hpp (modified) * src/UIElements/Views/StreamStringView.hpp (modified) * src/UIElements/Views/StringView.hpp (modified) * src/UIElements/Views/View.hpp (modified) * src/World_calculations.hpp (modified) * src/builder_init.hpp (modified) * src/datacreator.hpp (modified) * src/elements_db.hpp (modified) * src/lists.hpp (modified) * src/types.hpp (modified) * src/unittests/AnalysisBondsUnitTest.hpp (modified) * src/unittests/AnalysisCorrelationToPointUnitTest.hpp (modified) * src/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp (modified) * src/unittests/AnalysisPairCorrelationUnitTest.hpp (modified) * src/unittests/BondGraphUnitTest.hpp (modified) * src/unittests/BoxUnitTest.hpp (modified) * src/unittests/CountBondsUnitTest.hpp (modified) * src/unittests/DummyUI.hpp (modified) * src/unittests/FormulaUnitTest.hpp (modified) * src/unittests/LinkedCellUnitTest.hpp (modified) * src/unittests/ListOfBondsUnitTest.hpp (modified) * src/unittests/PeriodentafelUnitTest.hpp (modified) * src/unittests/SubspaceFactorizerUnitTest.hpp (modified) * src/unittests/TesselationUnitTest.hpp (modified) * src/unittests/Tesselation_BoundaryTriangleUnitTest.hpp (modified) * src/unittests/Tesselation_InsideOutsideUnitTest.hpp (modified) * tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/testsuite-config_h.at (added) * tests/CodeChecks/testsuite-memdebug.at (added) * tests/CodeChecks/testsuite.at (modified) Added config.h also to all header files, code check test ascertain ... Fri, 17 Dec 2010 14:46:59 GMT Frederik Heber [e6f9c5] * tests/regression/testsuite-analysis.at (modified) * tests/regression/testsuite-domain.at (modified) * tests/regression/testsuite-filling.at (modified) * tests/regression/testsuite-fragmentation.at (modified) * tests/regression/testsuite-graph.at (modified) * tests/regression/testsuite-molecules.at (modified) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite-tesselation.at (modified) Removed all -e ${abs_top_srcdir} from regression tests. - Now only ... Fri, 17 Dec 2010 14:17:44 GMT Frederik Heber [d0a719] * configure.ac (modified) * tests/CodeChecks/Makefile.am (added) * tests/CodeChecks/atlocal.in (added) * tests/CodeChecks/testsuite.at (added) * tests/Makefile.am (modified) Added new testsuite called CodeChecks. - this testsuite is meant to ... Thu, 16 Dec 2010 17:32:23 GMT Frederik Heber [ad7270] * src/Actions/CommandAction/BondLengthTableAction.cpp (modified) * src/Helpers/MemDebug.cpp (modified) * src/ThermoStatContainer.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) * src/UIElements/CommandLineUI/TypeEnumContainer.cpp (modified) * src/UIElements/Menu/Menu.cpp (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * src/UIElements/Menu/Qt4/QtMenu.hpp (modified) * src/builder_init.cpp (modified) * src/periodentafel.cpp (modified) * tests/regression/testsuite-standard_options.at (modified) Reduced initial verbosity of code. FIX: - initUI() - no more ... Thu, 16 Dec 2010 17:32:23 GMT Frederik Heber [c77ac8] * tests/regression/CheckCommand.sh (added) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Molecules/1/post/box.xyz (added) * tests/regression/Selection/Molecules/1/post/empty.xyz (added) * tests/regression/Selection/Molecules/1/pre/box.xyz (added) * tests/regression/Selection/Molecules/2/post/box.xyz (added) * tests/regression/Selection/Molecules/2/post/empty.xyz (added) * tests/regression/Selection/Molecules/2/pre/box.xyz (added) * tests/regression/Selection/Molecules/3/post/benzene.xyz (added) * tests/regression/Selection/Molecules/3/post/benzene_missing.xyz (added) * tests/regression/Selection/Molecules/3/post/empty.xyz (added) * tests/regression/Selection/Molecules/3/post/ethanol.xyz (added) * tests/regression/Selection/Molecules/3/post/ethanol_missing.xyz (added) * tests/regression/Selection/Molecules/3/post/mix.xyz (added) * tests/regression/Selection/Molecules/3/post/water.xyz (added) * tests/regression/Selection/Molecules/3/post/water_missing.xyz (added) * tests/regression/Selection/Molecules/3/pre/mix.xyz (added) * tests/regression/Selection/Molecules/4/post/box.xyz (added) * tests/regression/Selection/Molecules/4/post/empty.xyz (added) * tests/regression/Selection/Molecules/4/post/id5_missing.xyz (added) * tests/regression/Selection/Molecules/4/post/water_id5.xyz (added) * tests/regression/Selection/Molecules/4/pre/box.xyz (added) * tests/regression/Selection/Molecules/5/post/empty.xyz (added) * tests/regression/Selection/Molecules/5/post/water.xyz (added) * tests/regression/Selection/Molecules/5/pre/test.xyz (added) * tests/regression/Selection/Molecules/6/post/box.xyz (added) * tests/regression/Selection/Molecules/6/post/empty.xyz (added) * tests/regression/Selection/Molecules/6/post/water.xyz (added) * tests/regression/Selection/Molecules/6/post/water_missing.xyz (added) * tests/regression/Selection/Molecules/6/pre/box.xyz (added) * tests/regression/Selection/Molecules/testsuite-selection-all-molecules.at (added) * tests/regression/Selection/Molecules/testsuite-selection-clear-molecules.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecule-by-id.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules-by-formula.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules-by-name.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules-of-atoms.at (added) * tests/regression/Selection/testsuite-selection.at (modified) Added regression test for each SelectionAction on molecules. - new ...