#
# ChangeLog for tests/regression/Fragmentation/FragmentMolecule
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# Generated by Trac 1.4.4
# Apr 13, 2025, 8:00:30 PM

Wed, 27 Apr 2011 08:59:00 GMT Frederik Heber <heber@…> [23b0c2]
	* tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified)
	* tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified)
	* tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified)
	* tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified)
	* tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified)
	* tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified)
	* tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified)
	* tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified)
	* tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (modified)
	* tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (modified)
	* tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified)
	* tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified)
	* tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified)
	* tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified)
	* tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified)
	* tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified)
	* tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified)
	* tests/regression/Filling/FillVoidWithMolecule/post/empty.xyz (deleted)
	* tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz (added)
	* tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified)
	* tests/regression/Filling/FillWithMolecule/post/empty.xyz (deleted)
	* tests/regression/Filling/FillWithMolecule/post/propane.xyz (added)
	* tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified)
	* tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified)
	* tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified)
	* tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified)
	* tests/regression/Fragmentation/testsuite-fragmentation-2nd-order.at (deleted)
	* tests/regression/Fragmentation/testsuite-fragmentation-config-check.at (deleted)
	* tests/regression/Fragmentation/testsuite-fragmentation-maxorder.at (deleted)
	* tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified)
	* tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified)
	* tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (modified)
	* tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified)
	* tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified)
	* tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified)
	* tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified)
	* tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified)
	* tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified)
	* tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified)
	* tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified)
	* tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified)
	* tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified)
	* tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified)
	* tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified)
	* tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified)
	* tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified)
	* tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified)
	* tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified)
	* tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified)
	* tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified)
	* tests/regression/Selection/Atoms/AllAtoms/post/box.xyz (added)
	* tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at (modified)
	* tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz (added)
	* tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified)
	* tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (modified)
	* tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified)
	* tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified)
	* tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at (modified)
	* tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified)
	* tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified)
	* tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified)
	* tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified)
	* tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified)

	Restructured test*.at files: 3-step-rule.

	- three-step rule: setup, ...


Wed, 02 Mar 2011 21:53:08 GMT Frederik Heber <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 ...


Tue, 01 Mar 2011 12:49:28 GMT Frederik Heber <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 ...


Fri, 04 Feb 2011 19:09:04 GMT Frederik Heber <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 ...