#
# ChangeLog for tests
#
# Generated by Trac 1.4.4
# Mar 17, 2025, 3:52:19 PM

Fri, 06 Aug 2010 17:12:54 GMT Frederik Heber <heber@…> [1bab08]
	* tests/Tesselations/defs.in (modified)

	Tesselations now work directly on the xyz file and don't parse them ...


Fri, 06 Aug 2010 13:32:00 GMT Frederik Heber <heber@…> [6e5084]
	* src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp (modified)
	* src/Makefile.am (modified)
	* src/boundary.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_geometry.cpp (modified)
	* tests/regression/testsuite-molecules.at (modified)

	Fixed PrincipalAxisSystemAction.

	- ...


Thu, 05 Aug 2010 20:07:32 GMT Frederik Heber <heber@…> [6d587e]
	* tests/Tesselations/Makefile.am (modified)

	TEST: Removed heptan from Tesselations testsuite due to instability ...


Sun, 25 Jul 2010 22:01:08 GMT Frederik Heber <heber@…> [a8a010]
	* tests/Tesselations/defs.in (modified)
	* tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat (modified)

	TESTFIX: tests/Tesselations needed --select-molecule-by-id and ...


Sun, 25 Jul 2010 21:43:56 GMT Frederik Heber <heber@…> [e65de8]
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/analysis_correlation.cpp (modified)
	* src/analysis_correlation.hpp (modified)
	* src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified)
	* src/unittests/AnalysisCorrelationToPointUnitTest.hpp (modified)
	* src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified)
	* src/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp (modified)
	* src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/unittests/AnalysisPairCorrelationUnitTest.hpp (modified)
	* tests/regression/testsuite-analysis.at (modified)

	Fixed all correlations for new selected sets of molecules.

	- ...


Sun, 25 Jul 2010 19:41:08 GMT Frederik Heber <heber@…> [8d4aa1]
	* tests/regression/testsuite-filling.at (modified)

	TESTFIX: Filling/2 needed replacement of option --molecule-by-id by ...


Sun, 25 Jul 2010 19:39:22 GMT Frederik Heber <heber@…> [1d9b7d2]
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified)
	* tests/regression/testsuite-tesselation.at (modified)

	TESTFIX: Tesselation/* all needed replacement of option --molecule- ...


Sun, 25 Jul 2010 19:34:09 GMT Frederik Heber <heber@…> [898e0a]
	* tests/regression/testsuite-fragmentation.at (modified)

	TESTFIX: Fragmentation/* all needed replacement of option --molecule- ...


Sun, 25 Jul 2010 19:29:18 GMT Frederik Heber <heber@…> [5b5c4d]
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* tests/regression/testsuite-molecules.at (modified)

	TESTFIX: Molecules/* all needed replacement of option --molecule-by- ...


Sun, 25 Jul 2010 19:12:45 GMT Frederik Heber <heber@…> [120088]
	* src/Actions/MapOfActions.cpp (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)

	TESTFIX: Simple_configuration/5 needs select-atom-by-id in front of ...


Sun, 25 Jul 2010 19:10:44 GMT Frederik Heber <heber@…> [023971]
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)

	TESTFIX: Simple_configuration/4 now needs select-atom-by-id in front.


Sun, 25 Jul 2010 18:17:35 GMT Frederik Heber <heber@…> [33b750]
	* tests/regression/Simple_configuration/3/post/test2.conf (deleted)
	* tests/regression/Simple_configuration/3/post/test2.in (deleted)
	* tests/regression/Simple_configuration/3/post/test2.xyz (deleted)
	* tests/regression/testsuite-simple_configuration.at (modified)

	TESTFIX: Simple_configuration/3 now discards vector 0,0,-1 being ...


Tue, 20 Jul 2010 13:01:11 GMT Frederik Heber <heber@…> [be97a8]
	* src/Actions/ActionRegistry.hpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/AtomsCalculation_impl.hpp (modified)
	* src/Actions/ManipulateAtomsProcess.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MoleculeAction/BondFileAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified)
	* src/Actions/MoleculeAction/TranslateAction.cpp (modified)
	* 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/RemoveSphereOfAtomsAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Actions/WorldAction/ScaleBoxAction.cpp (modified)
	* src/Box.cpp (added)
	* src/Box.hpp (added)
	* src/ConfigFileBuffer.cpp (modified)
	* src/ConfigFileBuffer.hpp (modified)
	* src/Descriptors/AtomDescriptor.cpp (modified)
	* src/Descriptors/AtomDescriptor_impl.hpp (modified)
	* src/Descriptors/AtomIdDescriptor.cpp (modified)
	* src/Descriptors/AtomSelectionDescriptor.cpp (added)
	* src/Descriptors/AtomSelectionDescriptor.hpp (added)
	* src/Descriptors/AtomSelectionDescriptor_impl.hpp (added)
	* src/Descriptors/MoleculeDescriptor.cpp (modified)
	* src/Descriptors/MoleculeDescriptor_impl.hpp (modified)
	* src/Descriptors/MoleculeIdDescriptor.cpp (modified)
	* src/Descriptors/MoleculeSelectionDescriptor.cpp (added)
	* src/Descriptors/MoleculeSelectionDescriptor.hpp (added)
	* src/Descriptors/MoleculeSelectionDescriptor_impl.hpp (added)
	* src/Exceptions/CustomException.cpp (modified)
	* src/Exceptions/CustomException.hpp (modified)
	* src/Exceptions/NotInvertibleException.cpp (added)
	* src/Exceptions/NotInvertibleException.hpp (added)
	* src/Helpers/Assert.hpp (modified)
	* src/Helpers/MemDebug.cpp (modified)
	* src/Helpers/MemDebug.hpp (modified)
	* src/Line.cpp (modified)
	* src/Line.hpp (modified)
	* src/Makefile.am (modified)
	* src/Matrix.cpp (added)
	* src/Matrix.hpp (added)
	* src/MatrixContent.hpp (added)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser.hpp (modified)
	* src/Patterns/Cacheable.hpp (modified)
	* src/Patterns/ObservedContainer.hpp (added)
	* src/Patterns/ObservedContainer_impl.hpp (added)
	* src/Patterns/ObservedIterator.hpp (modified)
	* src/Patterns/Observer.hpp (modified)
	* src/Plane.hpp (modified)
	* src/Shapes/BaseShapes.cpp (added)
	* src/Shapes/BaseShapes.hpp (added)
	* src/Shapes/BaseShapes_impl.hpp (added)
	* src/Shapes/Shape.cpp (added)
	* src/Shapes/Shape.hpp (added)
	* src/Shapes/ShapeOps.cpp (added)
	* src/Shapes/ShapeOps.hpp (added)
	* src/Shapes/ShapeOps_impl.hpp (added)
	* src/Shapes/Shape_impl.hpp (added)
	* src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified)
	* src/UIElements/Dialog.cpp (modified)
	* src/UIElements/Dialog.hpp (modified)
	* src/UIElements/QT4/QTDialog.cpp (modified)
	* src/UIElements/QT4/QTDialog.hpp (modified)
	* src/UIElements/QT4/QTMainWindow.cpp (modified)
	* src/UIElements/TextUI/TextDialog.cpp (modified)
	* src/UIElements/TextUI/TextDialog.hpp (modified)
	* src/UIElements/TextUI/TextWindow.hpp (modified)
	* src/UIElements/Views/StreamStringView.hpp (modified)
	* src/VectorContent.hpp (added)
	* src/VectorSet.cpp (deleted)
	* src/VectorSet.hpp (modified)
	* src/World.cpp (modified)
	* src/World.hpp (modified)
	* src/analysis_bonds.cpp (modified)
	* src/analysis_correlation.cpp (modified)
	* src/analysis_correlation.hpp (modified)
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/atom_graphnodeinfo.cpp (modified)
	* src/atom_particleinfo.cpp (modified)
	* src/atom_particleinfo.hpp (modified)
	* src/atom_trajectoryparticle.hpp (modified)
	* src/bond.cpp (modified)
	* src/bondgraph.cpp (modified)
	* src/bondgraph.hpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)
	* src/defs.hpp (modified)
	* src/element.hpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/errorlogger.cpp (modified)
	* src/errorlogger.hpp (modified)
	* src/graph.cpp (modified)
	* src/graph.hpp (modified)
	* src/gslvector.cpp (modified)
	* src/gslvector.hpp (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/joiner.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/logger.cpp (modified)
	* src/logger.hpp (modified)
	* src/memoryallocator.cpp (deleted)
	* src/memoryallocator.hpp (deleted)
	* src/memoryusageobserver.cpp (deleted)
	* src/memoryusageobserver.hpp (deleted)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_dynamics.cpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_geometry.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/molecule_pointcloud.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/parser.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/stackclass.hpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/tesselationhelpers.hpp (modified)
	* src/triangleintersectionlist.cpp (modified)
	* src/unittests/ActOnAllUnitTest.cpp (modified)
	* src/unittests/LineUnittest.cpp (modified)
	* src/unittests/LineUnittest.hpp (modified)
	* src/unittests/Makefile.am (modified)
	* src/unittests/MatrixUnittest.cpp (added)
	* src/unittests/MatrixUnittest.hpp (added)
	* src/unittests/ObserverTest.cpp (modified)
	* src/unittests/ObserverTest.hpp (modified)
	* src/unittests/PlaneUnittest.cpp (modified)
	* src/unittests/ShapeUnittest.cpp (added)
	* src/unittests/ShapeUnittest.hpp (added)
	* src/unittests/linearsystemofequationsunittest.cpp (modified)
	* src/unittests/tesselation_insideoutsideunittest.cpp (modified)
	* src/unittests/vectorunittest.cpp (modified)
	* src/unittests/vectorunittest.hpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)
	* src/vector_ops.cpp (modified)
	* src/verbose.cpp (modified)
	* src/verbose.hpp (modified)
	* test_all.sh (modified)
	* tests/Tesselations/defs.in (modified)
	* tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat (modified)
	* tests/regression/Domain/4/post/test.conf (modified)
	* tests/regression/testsuite-analysis.at (modified)

	Merge branch 'StructureRefactoring' into stable

	Conflicts:
	        ...


Wed, 07 Jul 2010 16:08:32 GMT Tillmann Crueger <crueger@…> [4e10f5]
	* COPYING (added)
	* INSTALL (added)
	* README (modified)
	* config/config.guess (added)
	* config/config.sub (added)
	* config/depcomp (added)
	* config/install-sh (added)
	* config/missing (added)
	* configure.ac (modified)
	* m4/ax_lang_compiler_ms.m4 (added)
	* m4/cppunit.m4 (added)
	* src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/Makefile.am (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MapOfActions.hpp (modified)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified)
	* src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified)
	* src/Actions/WorldAction/OutputAction.cpp (modified)
	* src/Actions/WorldAction/SetOutputFormatsAction.cpp (added)
	* src/Actions/WorldAction/SetOutputFormatsAction.hpp (added)
	* src/CommandLineParser.cpp (modified)
	* src/Legacy/oldmenu.cpp (modified)
	* src/Makefile.am (modified)
	* src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified)
	* src/UIElements/Dialog.cpp (modified)
	* src/UIElements/Dialog.hpp (modified)
	* src/UIElements/QT4/QTDialog.cpp (modified)
	* src/UIElements/QT4/QTDialog.hpp (modified)
	* src/UIElements/TextUI/TextDialog.cpp (modified)
	* src/UIElements/TextUI/TextDialog.hpp (modified)
	* src/UIElements/TextUI/TextWindow.cpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_geometry.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/triangleintersectionlist.cpp (modified)
	* tests/Tesselations/defs.in (modified)
	* 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-specifics.at (modified)
	* tests/regression/testsuite-standard_options.at (modified)
	* tests/regression/testsuite-tesselation.at (modified)

	Merge branch 'stable' into StructureRefactoring

	Conflicts:
	        ...


Wed, 07 Jul 2010 11:53:05 GMT Frederik Heber <heber@…> [86cff86]
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/WorldAction/InputAction.cpp (modified)
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/FormatParserStorage.hpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/unittests/ParserUnitTest.cpp (modified)
	* tests/regression/Domain/6/post/test-x.xyz (moved)
	* tests/regression/Domain/6/post/test-y.xyz (moved)
	* tests/regression/Domain/6/post/test-z.xyz (moved)
	* tests/regression/Domain/6/post/test.xyz (moved)
	* tests/regression/Fragmentation/2/post/BondFragment0.xyz (moved)
	* tests/regression/Fragmentation/2/post/BondFragment1.xyz (moved)
	* tests/regression/Fragmentation/2/post/BondFragment2.xyz (moved)
	* tests/regression/Fragmentation/2/post/BondFragment3.xyz (moved)
	* tests/regression/Fragmentation/2/post/BondFragment4.xyz (moved)
	* tests/regression/Molecules/6/post/test2.conf (moved)
	* tests/regression/Molecules/6/pre/test2.conf (added)
	* tests/regression/Simple_configuration/2/post/test.in (moved)
	* tests/regression/Simple_configuration/2/post/test.xyz (moved)
	* tests/regression/Simple_configuration/3/post/test.in (moved)
	* tests/regression/Simple_configuration/3/post/test.xyz (moved)
	* tests/regression/Simple_configuration/3/post/test2.conf (moved)
	* tests/regression/Simple_configuration/3/post/test2.in (added)
	* tests/regression/Simple_configuration/3/post/test2.xyz (added)
	* tests/regression/Simple_configuration/4/post/test.conf.xyz (deleted)
	* tests/regression/Simple_configuration/4/post/test.xyz (added)
	* tests/regression/Simple_configuration/4/pre/test.xyz (added)
	* tests/regression/Simple_configuration/5/post/test.in (moved)
	* tests/regression/Simple_configuration/5/post/test.xyz (moved)
	* tests/regression/Simple_configuration/8/post/test.xyz (moved)
	* tests/regression/Simple_configuration/8/post/test.xyz-sorted (added)
	* tests/regression/testsuite-domain.at (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)

	InputAction now parses all possible formats, not only pcp.

	- new ...


Wed, 07 Jul 2010 08:35:30 GMT Frederik Heber <heber@…> [192f6e]
	* src/CommandLineParser.cpp (modified)
	* 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-specifics.at (modified)
	* tests/regression/testsuite-standard_options.at (modified)
	* tests/regression/testsuite-tesselation.at (modified)

	FIX: Removed positional action "input".

	- BUG: This caused that ...


Tue, 06 Jul 2010 15:50:04 GMT Frederik Heber <heber@…> [b540f3]
	* src/Actions/MapOfActions.cpp (modified)
	* tests/regression/testsuite-analysis.at (modified)
	* tests/regression/testsuite-domain.at (modified)
	* tests/regression/testsuite-filling.at (modified)
	* tests/regression/testsuite-molecules.at (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)

	changed validate() for VectorValue, parsing not 10. 10. 10. but "10., ...


Mon, 05 Jul 2010 17:36:30 GMT Frederik Heber <heber@…> [f2e502]
	* tests/Tesselations/defs.in (modified)

	FIX: still wrong path given for tests/Tesselations/defs.in


Mon, 05 Jul 2010 17:23:47 GMT Frederik Heber <heber@…> [42c6483]
	* tests/Tesselations/defs.in (modified)

	BUGFIX: wrong absolute path was given instead of @srcdir@ in ...


Fri, 02 Jul 2010 13:44:23 GMT Frederik Heber <heber@…> [b9c847]
	* src/Actions/Makefile.am (modified)
	* src/Actions/MapOfActions.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)
	* src/Actions/WorldAction/SetOutputFormatsAction.cpp (added)
	* src/Actions/WorldAction/SetOutputFormatsAction.hpp (added)
	* src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified)
	* src/World.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-domain.at (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)
	* tests/regression/testsuite-tesselation.at (modified)

	New SetOutputFormatsAction introduced.

	Fixes:
	- World::setDomain() ...


Fri, 02 Jul 2010 09:51:01 GMT Tillmann Crueger <crueger@…> [5ec8e3]
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/TranslateAction.cpp (modified)
	* 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/RemoveSphereOfAtomsAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Actions/WorldAction/ScaleBoxAction.cpp (modified)
	* src/Box.cpp (added)
	* src/Box.hpp (added)
	* src/Exceptions/NotInvertibleException.cpp (added)
	* src/Exceptions/NotInvertibleException.hpp (added)
	* src/Line.cpp (modified)
	* src/Line.hpp (modified)
	* src/Makefile.am (modified)
	* src/Matrix.cpp (added)
	* src/Matrix.hpp (added)
	* src/Parser/PcpParser.cpp (modified)
	* src/Shapes/BaseShapes.cpp (added)
	* src/Shapes/BaseShapes.hpp (added)
	* src/Shapes/BaseShapes_impl.hpp (added)
	* src/Shapes/Shape.cpp (added)
	* src/Shapes/Shape.hpp (added)
	* src/Shapes/ShapeOps.cpp (added)
	* src/Shapes/ShapeOps.hpp (added)
	* src/Shapes/ShapeOps_impl.hpp (added)
	* src/Shapes/Shape_impl.hpp (added)
	* src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified)
	* src/UIElements/Dialog.cpp (modified)
	* src/UIElements/Dialog.hpp (modified)
	* src/UIElements/QT4/QTDialog.cpp (modified)
	* src/UIElements/QT4/QTDialog.hpp (modified)
	* src/UIElements/TextUI/TextDialog.cpp (modified)
	* src/UIElements/TextUI/TextDialog.hpp (modified)
	* src/VectorSet.hpp (modified)
	* src/World.cpp (modified)
	* src/World.hpp (modified)
	* src/analysis_correlation.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/boundary.cpp (modified)
	* src/config.cpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_geometry.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/unittests/LineUnittest.cpp (modified)
	* src/unittests/LineUnittest.hpp (modified)
	* src/unittests/Makefile.am (modified)
	* src/unittests/PlaneUnittest.cpp (modified)
	* src/unittests/ShapeUnittest.cpp (added)
	* src/unittests/ShapeUnittest.hpp (added)
	* src/unittests/linearsystemofequationsunittest.cpp (modified)
	* src/unittests/vectorunittest.cpp (modified)
	* src/unittests/vectorunittest.hpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)
	* src/vector_ops.cpp (modified)
	* tests/regression/Domain/4/post/test.conf (modified)

	Merge branch 'VectorRefactoring' into StructureRefactoring
 ...


Wed, 30 Jun 2010 13:57:31 GMT Tillmann Crueger <crueger@…> [4907a3]
	* tests/regression/Domain/4/post/test.conf (modified)

	TESTFIX: Repaired regression test that tried to produce a non- ...


Tue, 29 Jun 2010 15:37:58 GMT Frederik Heber <heber@…> [8e0c63]
	* src/parser.cpp (modified)
	* tests/regression/testsuite-molecules.at (modified)

	MEMFIX: MatrixContainer::MatrixContainer() made some initial ...


Mon, 28 Jun 2010 15:38:05 GMT Frederik Heber <heber@…> [bdb143]
	* src/Legacy/oldmenu.cpp (modified)
	* src/analysis_bonds.cpp (modified)
	* src/analysis_bonds.hpp (modified)
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselation.hpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/tesselationhelpers.hpp (modified)
	* src/unittests/CountBondsUnitTest.cpp (modified)
	* src/unittests/TestRunnerMain.cpp (modified)
	* src/unittests/UnitTestMain.cpp (modified)
	* tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat (modified)
	* tests/Tesselations/heptan/2.5/NonConvexEnvelope-heptan.dat (modified)
	* tests/Tesselations/heptan/2/NonConvexEnvelope-heptan.dat (modified)
	* tests/Tesselations/heptan/25/NonConvexEnvelope-heptan.dat (modified)
	* tests/Tesselations/heptan/3.5/NonConvexEnvelope-heptan.dat (modified)
	* tests/Tesselations/heptan/3/NonConvexEnvelope-heptan.dat (modified)
	* tests/Tesselations/heptan/4/NonConvexEnvelope-heptan.dat (modified)
	* tests/regression/Tesselation/1/post/NonConvexEnvelope.dat (modified)
	* tests/regression/Tesselation/2/post/ConvexEnvelope.dat (modified)
	* tests/regression/Tesselation/2/post/NonConvexEnvelope.dat (modified)
	* tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (modified)

	Merge branch 'StructureRefactoring' into stable

	Conflicts:
	        ...


Sun, 27 Jun 2010 00:52:31 GMT Frederik Heber <heber@…> [b2531f]
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MapOfActions.hpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified)
	* src/UIElements/QT4/QTMainWindow.cpp (modified)
	* src/UIElements/QT4/QTMainWindow.hpp (modified)
	* src/UIElements/TextUI/TextWindow.cpp (modified)
	* tests/regression/testsuite-filling.at (modified)
	* tests/regression/testsuite-molecules.at (modified)

	Introduced a MenuBar and Menus to the QT interface.

	- new map ...


Fri, 25 Jun 2010 08:11:20 GMT Frederik Heber <heber@…> [4f7f34e]
	* src/Actions/Makefile.am (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/WorldAction/InputAction.cpp (added)
	* src/Actions/WorldAction/InputAction.hpp (added)
	* src/Actions/WorldAction/OutputAction.cpp (added)
	* src/Actions/WorldAction/OutputAction.hpp (added)
	* src/CommandLineParser.cpp (modified)
	* src/Makefile.am (modified)
	* src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)
	* tests/regression/testsuite-standard_options.at (modified)

	ParseCommandLineOptions() is not used anymore.

	- new Actions ...


Wed, 23 Jun 2010 15:52:50 GMT Frederik Heber <heber@…> [35b698]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/Legacy/oldmenu.cpp (modified)
	* src/Makefile.am (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser.hpp (modified)
	* src/World.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_dynamics.cpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/unittests/Makefile.am (modified)
	* tests/regression/Domain/6/post/test-x.conf.xyz (modified)
	* tests/regression/Domain/6/post/test-y.conf.xyz (modified)
	* tests/regression/Domain/6/post/test-z.conf.xyz (modified)
	* tests/regression/Domain/6/post/test.conf.xyz (modified)
	* tests/regression/Filling/1/post/test.conf (modified)
	* tests/regression/Simple_configuration/2/post/test.conf.xyz (modified)
	* tests/regression/Simple_configuration/3/post/test.conf.xyz (modified)
	* tests/regression/Simple_configuration/4/post/test.conf (modified)
	* tests/regression/Simple_configuration/4/post/test.conf.xyz (modified)
	* tests/regression/Simple_configuration/5/post/test.conf (modified)
	* tests/regression/Simple_configuration/8/post/test.conf.xyz (modified)
	* tests/regression/testsuite-fragmentation.at (modified)

	BIG CHANGE: config::load and config::save in ...


Sat, 19 Jun 2010 15:54:47 GMT Frederik Heber <heber@…> [274d45]
	* src/Hbondangle.db (modified)
	* src/Hbonddistance.db (modified)
	* src/config.cpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_pointcloud.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/orbitals.db (modified)
	* src/periodentafel.cpp (modified)
	* src/valence.db (modified)
	* tests/regression/Domain/2/post/test.conf (modified)
	* tests/regression/Domain/3/post/test.conf (modified)
	* tests/regression/Domain/4/post/test.conf (modified)
	* tests/regression/Domain/5/post/test.conf (modified)
	* tests/regression/Filling/1/post/test.conf (modified)
	* tests/regression/Filling/1/pre/test.conf (modified)
	* tests/regression/Molecules/6/post/test.conf (modified)
	* tests/regression/Molecules/6/pre/test.conf (modified)
	* tests/regression/Molecules/7/post/test.conf (modified)
	* tests/regression/Molecules/7/pre/test.conf (modified)
	* tests/regression/Simple_configuration/2/post/test.conf (modified)
	* tests/regression/Simple_configuration/3/post/test.conf (modified)
	* tests/regression/Simple_configuration/4/post/test.conf (modified)
	* tests/regression/Simple_configuration/5/post/test.conf (modified)
	* tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (modified)
	* tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (modified)
	* tests/regression/testsuite-tesselation.at (modified)

	FIX: Atoms were stored not in the sequence they were loaded.

	1. The ...


Sat, 12 Jun 2010 10:34:14 GMT Frederik Heber <heber@…> [980dd6]
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified)
	* src/builder.cpp (modified)
	* tests/Tesselations/defs.in (modified)
	* tests/regression/testsuite-tesselation.at (modified)

	Case 'N' is now handled by CommandLineUI.

	- TESTFIX: Tesselation/1 ...


Fri, 11 Jun 2010 19:22:37 GMT Frederik Heber <heber@…> [f6bd32]
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-tesselation.at (modified)

	Case 'o' is now handled by CommandLineUI.

	- As of now, multiple ...


Fri, 11 Jun 2010 15:52:44 GMT Frederik Heber <heber@…> [a307af]
	* src/Actions/MapOfActions.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-molecules.at (modified)

	Case 'S' is now handled by CommandLineUI.


Fri, 11 Jun 2010 15:48:32 GMT Frederik Heber <heber@…> [a02462]
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-molecules.at (modified)

	Case 'L' is now handled by CommandLineUI.


Fri, 11 Jun 2010 15:27:20 GMT Frederik Heber <heber@…> [aacce8]
	* src/Actions/MapOfActions.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-molecules.at (modified)

	Case 'P' is now handled by CommandLineUI.

	- TESTFIX: ...


Fri, 11 Jun 2010 15:21:51 GMT Frederik Heber <heber@…> [77b2d7]
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MoleculeAction/TranslateAction.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-molecules.at (modified)

	Cases 't' and 'T' are now handled by CommandLineUI.

	- TESTFIX: both ...


Fri, 11 Jun 2010 15:07:11 GMT Frederik Heber <heber@…> [e2b47c]
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)

	Case 'R' is now handled by CommandLineUI.

	- again, for each atom to ...


Fri, 11 Jun 2010 14:38:34 GMT Frederik Heber <heber@…> [f4bd01]
	* src/Actions/MapOfActions.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-molecules.at (modified)

	Case 'A' is now handled by CommandLineUI.

	- TESTFIX: ...


Fri, 11 Jun 2010 14:20:11 GMT Frederik Heber <heber@…> [77de81]
	* src/Actions/MapOfActions.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-molecules.at (modified)

	Cases 'J' and 'j' are now handled by CommandLineUI.

	- TESTFIX: ...


Fri, 11 Jun 2010 12:20:08 GMT Frederik Heber <heber@…> [54b953]
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)

	Case 'E' is now handled by CommandLineUI.

	- TESTFIX: --element is ...


Fri, 11 Jun 2010 12:19:50 GMT Frederik Heber <heber@…> [f0a3ec]
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)

	Case 'a' is now handled by CommandLineUI.

	- NOTE: atom has still to ...


Fri, 11 Jun 2010 12:19:18 GMT Frederik Heber <heber@…> [f821d6]
	* src/Actions/MapOfActions.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-standard_options.at (modified)

	Case 'n' is now handled by CommandLineUI.

	- TESTFIX: fastparsing ...


Fri, 11 Jun 2010 10:44:46 GMT Frederik Heber <heber@…> [48c338]
	* tests/regression/testsuite-fragmentation.at (modified)

	Merge branch 'FixTestSuiteMaxOrderFail2' into stable


Fri, 11 Jun 2010 10:43:16 GMT Frederik Heber <heber@…> [0bcd11]
	* tests/regression/testsuite-fragmentation.at (modified)

	TESTFIX: Deactivated check of return code for MaxOrder, is declared ...


Thu, 10 Jun 2010 16:25:42 GMT Frederik Heber <heber@…> [756b53]
	* tests/regression/testsuite-fragmentation.at (modified)

	TESTFIX: Fragmentation/3 is set to BROKEN.

	- somehow sequence of ...


Wed, 09 Jun 2010 15:10:51 GMT Frederik Heber <heber@…> [2b5574]
	* src/Actions/MapOfActions.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-analysis.at (modified)

	Case 'm' is now handled by CommandLineUI.

	- TESTCHANGE: Analysis/5 ...


Wed, 09 Jun 2010 15:08:46 GMT Frederik Heber <heber@…> [58bbd3]
	* src/Actions/MapOfActions.cpp (modified)
	* src/analysis_correlation.cpp (modified)
	* src/builder.cpp (modified)
	* src/moleculelist.cpp (modified)
	* tests/regression/Analysis/3/post/bin_output.csv (modified)
	* tests/regression/testsuite-analysis.at (modified)

	Cases 'C' are now handled by CommandLineUI.

	- TESTFIX: ...


Wed, 09 Jun 2010 14:09:46 GMT Frederik Heber <heber@…> [1e6913]
	* src/Actions/ActionRegistry.cpp (modified)
	* src/Actions/ActionRegistry.hpp (modified)
	* src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified)
	* tests/regression/testsuite-fragmentation.at (modified)

	Order of actions called did not conincide with order on command line. ...


Tue, 08 Jun 2010 13:49:27 GMT Frederik Heber <heber@…> [e4b5de]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified)
	* src/World.cpp (modified)
	* src/World.hpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/Fragmentation/3/pre/BondFragment0.conf (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragment0.conf.xyz (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragment1.conf (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragment1.conf.xyz (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragment2.conf (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragment2.conf.xyz (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragment3.conf (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragment3.conf.xyz (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragment4.conf (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragment4.conf.xyz (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragmentAdjacency.dat (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragmentForces-Factors.dat (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragmentKeySets.dat (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragmentOrderAtSite.dat (deleted)
	* tests/regression/Fragmentation/3/pre/BondFragmentTE-Factors.dat (deleted)
	* tests/regression/testsuite-fragmentation.at (modified)

	Case 'f' is now handled by CommandLineUI.

	- ...


Mon, 07 Jun 2010 23:55:30 GMT Frederik Heber <heber@…> [9907e7]
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite-filling.at (modified)

	Case '-F' is now handled by CommandLineUI.

	- FIX: ...


Wed, 02 Jun 2010 16:31:10 GMT Frederik Heber <heber@…> [3610bb]
	* tests/regression/Simple_configuration/5/post/test.conf.in (added)

	test.conf.in was missing for test Simple_configuration/5.
 ...


Wed, 02 Jun 2010 08:37:17 GMT Frederik Heber <heber@…> [98a8b4]
	* tests/regression/Analysis/1/post/bin_output.csv (modified)
	* tests/regression/Analysis/2/post/bin_output-10.csv (modified)
	* tests/regression/Analysis/2/post/bin_output-20.csv (modified)
	* tests/regression/Analysis/2/post/bin_output-5.csv (modified)
	* tests/regression/testsuite-analysis.at (modified)

	TESTFIX: Analysis/... no more diff of output.csv (nameing dependent)
 ...


Tue, 01 Jun 2010 21:04:17 GMT Frederik Heber <heber@…> [e0aee2b]
	* src/boundary.cpp (modified)
	* tests/regression/Filling/1/post/test.conf (modified)

	Bugfix of FillBoxWithMolecule() and Testfix of Filling/1

	- BUGFIX: ...


Tue, 01 Jun 2010 20:25:36 GMT Frederik Heber <heber@…> [15b670]
	* src/molecule_geometry.cpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* tests/regression/Tesselation/1/post/NonConvexEnvelope.r3d (modified)
	* tests/regression/Tesselation/2/post/ConvexEnvelope.r3d (modified)
	* tests/regression/Tesselation/2/post/NonConvexEnvelope.r3d (modified)
	* tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (modified)
	* tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (modified)

	Testfixes for Tesselations/1-3 and bugfixes for ...


Tue, 01 Jun 2010 19:59:25 GMT Frederik Heber <heber@…> [0de7e8]
	* src/helpers.hpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* tests/regression/testsuite-fragmentation.at (modified)

	FIX: Test Fragmentation is at MaxOrder was broken.

	- BUGFIX: ...


Tue, 01 Jun 2010 08:02:48 GMT Frederik Heber <heber@…> [acf800]
	* src/molecule_graph.cpp (modified)
	* tests/regression/Molecules/2/post/test.adj (modified)
	* tests/regression/Molecules/2/post/test.dbond (modified)
	* tests/regression/Molecules/2/pre/test.conf (modified)

	TESTFIX: Wrong (old) ordering of conf files (IonTyp2 before IonType1) ...


Tue, 01 Jun 2010 07:28:15 GMT Frederik Heber <heber@…> [bd6bfa]
	* src/bondgraph.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/moleculelist.cpp (modified)
	* tests/regression/Molecules/6/post/test.conf (modified)
	* tests/regression/Molecules/7/post/test.conf (modified)

	Fixes after first,last removal.

	- BUGFIX: ...


Mon, 31 May 2010 19:46:59 GMT Frederik Heber <heber@…> [1b9321]
	* tests/regression/Domain/6/post/test.conf.xyz (added)

	Added missing test.conf.xyz for Domain/6.

	Signed-off-by: Frederik ...


Mon, 31 May 2010 17:32:27 GMT Frederik Heber <heber@…> [1024cb]
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Helpers/Assert.cpp (modified)
	* src/Helpers/MemDebug.cpp (modified)
	* src/Helpers/MemDebug.hpp (modified)
	* src/Legacy/oldmenu.cpp (modified)
	* src/Makefile.am (modified)
	* src/Patterns/Cacheable.hpp (modified)
	* src/Patterns/ObservedIterator.hpp (added)
	* src/Patterns/Observer.cpp (modified)
	* src/Patterns/Observer.hpp (modified)
	* src/Plane.cpp (modified)
	* src/Plane.hpp (modified)
	* src/analysis_bonds.cpp (modified)
	* src/analysis_correlation.cpp (modified)
	* src/atom.cpp (modified)
	* src/bondgraph.cpp (modified)
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/lists.cpp (deleted)
	* src/lists.hpp (modified)
	* src/memoryallocator.cpp (added)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_dynamics.cpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_geometry.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/molecule_pointcloud.cpp (modified)
	* src/molecule_template.hpp (modified)
	* src/moleculelist.cpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselation.hpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified)
	* src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified)
	* src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/unittests/CountBondsUnitTest.cpp (modified)
	* src/unittests/LinkedCellUnitTest.cpp (modified)
	* src/unittests/Makefile.am (modified)
	* src/unittests/ObserverTest.cpp (modified)
	* src/unittests/ObserverTest.hpp (modified)
	* src/unittests/analysisbondsunittest.cpp (modified)
	* src/unittests/bondgraphunittest.cpp (modified)
	* src/unittests/bondgraphunittest.hpp (modified)
	* src/unittests/listofbondsunittest.cpp (modified)
	* src/unittests/listofbondsunittest.hpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)
	* tests/regression/Domain/5/post/test.conf (modified)
	* tests/regression/Domain/5/pre/test.conf (modified)
	* tests/regression/Domain/6/post/test-x.conf (deleted)
	* tests/regression/Domain/6/post/test-x.conf.xyz (added)
	* tests/regression/Domain/6/post/test-y.conf (deleted)
	* tests/regression/Domain/6/post/test-y.conf.xyz (added)
	* tests/regression/Domain/6/post/test-z.conf (deleted)
	* tests/regression/Domain/6/post/test-z.conf.xyz (added)
	* tests/regression/Domain/6/post/test.conf (deleted)
	* tests/regression/Domain/6/pre/test.conf (modified)
	* tests/regression/Simple_configuration/8/post/test.conf (deleted)
	* tests/regression/Simple_configuration/8/post/test.conf.xyz (added)
	* tests/regression/testsuite-domain.at (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)

	Merge commit 'jupiter/MoleculeStartEndSwitch' into ...


Mon, 31 May 2010 14:33:11 GMT Frederik Heber <heber@…> [42af9e]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/periodentafel.cpp (modified)
	* tests/regression/testsuite-simple_configuration.at (modified)

	MEMFIXES: no more default saving/loading of element's db, ...


Mon, 31 May 2010 08:34:52 GMT Frederik Heber <heber@…> [87b597]
	* tests/regression/testsuite-analysis.at (modified)

	TESTFIX: Removed diff of output.csv for surface correlation as this ...


Mon, 31 May 2010 08:34:09 GMT Frederik Heber <heber@…> [5ddb8a]
	* tests/regression/Makefile.am (modified)
	* tests/regression/testsuite (deleted)

	Added out-sourced testsuite files to Makefile.am such that they are ...


Sun, 30 May 2010 20:55:12 GMT Frederik Heber <heber@…> [8c574b]
	* tests/regression/testsuite (added)
	* tests/regression/testsuite-analysis.at (added)
	* tests/regression/testsuite-domain.at (added)
	* tests/regression/testsuite-filling.at (added)
	* tests/regression/testsuite-fragmentation.at (added)
	* tests/regression/testsuite-graph.at (added)
	* tests/regression/testsuite-molecules.at (added)
	* tests/regression/testsuite-simple_configuration.at (added)
	* tests/regression/testsuite-specifics.at (added)
	* tests/regression/testsuite-standard_options.at (added)
	* tests/regression/testsuite-tesselation.at (added)
	* tests/regression/testsuite.at (modified)

	Split up testsuite into several at-scripts.

	- the testsuite has ...


Sun, 30 May 2010 19:40:32 GMT Frederik Heber <heber@…> [afd01c]
	* tests/regression/Domain/6/post/test-x.conf (added)
	* tests/regression/Domain/6/post/test-y.conf (added)
	* tests/regression/Domain/6/post/test-z.conf (added)
	* tests/regression/Domain/6/post/test.conf (added)
	* tests/regression/Domain/6/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-d' (duplicate box) to testsuite.


Sun, 30 May 2010 19:05:43 GMT Frederik Heber <heber@…> [746c57]
	* tests/regression/Filling/2/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-u' (suspend in water) to testsuite.

	- this is broken ...


Sun, 30 May 2010 18:28:14 GMT Frederik Heber <heber@…> [d6d6c1]
	* tests/regression/Analysis/5/pre/test.conf (added)
	* tests/regression/Molecules/8/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-m' (principal axis system) to testsuite.


Sun, 30 May 2010 17:31:15 GMT Frederik Heber <heber@…> [8048a4]
	* tests/regression/Domain/5/post/test.conf (added)
	* tests/regression/Domain/5/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-s' (scaling box) to testsuite.


Sun, 30 May 2010 17:29:38 GMT Frederik Heber <heber@…> [eddea2]
	* src/molecule.hpp (modified)
	* src/molecule_geometry.cpp (modified)
	* src/vector.cpp (modified)
	* tests/regression/Molecules/7/post/test.conf (added)
	* tests/regression/Molecules/7/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-T' (periodic translation) to testsuite.

	- BUGFIX: ...


Sun, 30 May 2010 16:55:04 GMT Frederik Heber <heber@…> [5d12d2]
	* tests/regression/Molecules/6/post/test.conf (added)
	* tests/regression/Molecules/6/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-t' (translation) to testsuite.


Sun, 30 May 2010 16:51:45 GMT Frederik Heber <heber@…> [9b7db1]
	* src/builder.cpp (modified)
	* tests/regression/Simple_configuration/8/post/test.conf (added)
	* tests/regression/Simple_configuration/8/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-R' (removing atoms outside of sphere) to testsuite.

	- ...


Sun, 30 May 2010 16:09:06 GMT Frederik Heber <heber@…> [c7a473]
	* src/atom_trajectoryparticle.cpp (modified)
	* src/molecule_dynamics.cpp (modified)
	* tests/regression/Molecules/5/pre/test.conf (added)
	* tests/regression/Molecules/5/pre/test.forces (added)
	* tests/regression/testsuite.at (modified)

	Added cased '-P' (force integration) to testsuite.

	- this is ...


Sun, 30 May 2010 15:38:38 GMT Frederik Heber <heber@…> [f8f14d]
	* src/builder.cpp (modified)
	* tests/regression/Molecules/4/post/test.conf (added)
	* tests/regression/Molecules/4/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-L' (linear interpolation) to testsuite.

	- this just ...


Sun, 30 May 2010 15:30:32 GMT Frederik Heber <heber@…> [13bfeb]
	* tests/regression/Molecules/3/post/test.ekin (added)
	* tests/regression/Molecules/3/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-S' (storing temperature) to testsuite.

	- made three ...


Sun, 30 May 2010 15:24:29 GMT Frederik Heber <heber@…> [72e36f]
	* tests/regression/Molecules/2/post/test.adj (added)
	* tests/regression/Molecules/2/post/test.dbond (added)
	* tests/regression/Molecules/2/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added cases '-j' (storing bonds) and '-J' (storing adjacency) to ...


Sun, 30 May 2010 15:18:50 GMT Frederik Heber <heber@…> [c68c90]
	* src/builder.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* tests/regression/Molecules/1/pre/test.conf (added)
	* tests/regression/Molecules/1/pre/test.dbond (added)
	* tests/regression/testsuite.at (modified)

	Added case '-A' (parsing bonds) to testsuite.

	- ...


Sun, 30 May 2010 14:46:39 GMT Frederik Heber <heber@…> [1325ba]
	* tests/regression/Filling/1/post/test.conf (added)
	* tests/regression/Filling/1/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-F' (filling with molecule) to testsuite.


Sun, 30 May 2010 13:58:31 GMT Frederik Heber <heber@…> [ef2b39]
	* tests/regression/Analysis/4/post/bin_output.csv (added)
	* tests/regression/Analysis/4/post/output.csv (added)
	* tests/regression/Analysis/4/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-C S' (correlation to surface) to testsuite.

	- created ...


Sun, 30 May 2010 13:42:26 GMT Frederik Heber <heber@…> [08f6ff]
	* src/builder.cpp (modified)
	* tests/regression/Analysis/3/post/bin_output.csv (added)
	* tests/regression/Analysis/3/post/output.csv (added)
	* tests/regression/Analysis/3/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-C P' (correlation to point) to testsuite.

	- DOCUFIX: ...


Sun, 30 May 2010 13:41:37 GMT Frederik Heber <heber@…> [06f8ee]
	* src/builder.cpp (modified)
	* tests/regression/Analysis/1/post/bin_output.csv (added)
	* tests/regression/Analysis/1/post/output.csv (added)
	* tests/regression/Analysis/1/pre/test.conf (added)
	* tests/regression/Analysis/2/post/bin_output-10.csv (added)
	* tests/regression/Analysis/2/post/bin_output-20.csv (added)
	* tests/regression/Analysis/2/post/bin_output-5.csv (added)
	* tests/regression/Analysis/2/post/output-10.csv (added)
	* tests/regression/Analysis/2/post/output-20.csv (added)
	* tests/regression/Analysis/2/post/output-5.csv (added)
	* tests/regression/Analysis/2/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-C E' (pair correlation analysis) to testsuite.

	- ...


Sun, 30 May 2010 11:51:28 GMT Frederik Heber <heber@…> [046a1e]
	* tests/regression/Graph/2/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-I' (subgraph dissection) to testsuite.

	- constructed ...


Sun, 30 May 2010 11:32:05 GMT Frederik Heber <heber@…> [5188f5]
	* src/builder.cpp (modified)
	* tests/regression/testsuite.at (modified)

	Added case '-M' (MPQC basis) to testsuite.

	- ...


Sun, 30 May 2010 11:05:54 GMT Frederik Heber <heber@…> [93d732b]
	* src/World.cpp (modified)
	* src/builder.cpp (modified)
	* tests/regression/testsuite.at (modified)

	Added case '-X' (default mol name) to testsuite and bugfix.

	- ...


Sun, 30 May 2010 10:57:14 GMT Frederik Heber <heber@…> [e8e48ab]
	* tests/regression/testsuite.at (modified)

	Added case '-n' (fast parsing) to testsuite.


Sun, 30 May 2010 10:57:01 GMT Frederik Heber <heber@…> [403637]
	* tests/regression/testsuite.at (modified)

	Added case '-g' (load bond table) to testsuite.


Sun, 30 May 2010 10:53:16 GMT Frederik Heber <heber@…> [ff73a2]
	* src/periodentafel.cpp (modified)
	* tests/regression/testsuite.at (modified)

	Refined check for case '-e' of testsuite and some found bugfixes of ...


Sun, 30 May 2010 10:00:41 GMT Frederik Heber <heber@…> [2f0c42]
	* tests/regression/testsuite.at (modified)

	Added test for parsing specified element database to testsuite.


Sun, 30 May 2010 09:54:26 GMT Frederik Heber <heber@…> [a97f55]
	* tests/regression/testsuite.at (modified)

	Extended standard options part of testsuite to include further tests.


Sun, 30 May 2010 09:49:37 GMT Frederik Heber <heber@…> [745874]
	* tests/regression/Domain/4/post/test.conf (added)
	* tests/regression/Domain/4/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-O' to testsuite.


Sun, 30 May 2010 09:45:41 GMT Frederik Heber <heber@…> [0335a2]
	* tests/regression/Domain/3/post/test.conf (added)
	* tests/regression/Domain/3/pre/test.conf (added)
	* tests/regression/testsuite.at (modified)

	Added case '-c' to testsuite.


Sun, 30 May 2010 09:21:01 GMT Frederik Heber <heber@…> [318cea]
	* tests/Tesselations/defs.in (modified)

	FIX: Tesselations test failed on first.

	- defs.in would go into ...


Sun, 30 May 2010 09:18:14 GMT Frederik Heber <heber@…> [b2b47f]
	* configure.ac (modified)
	* tests/Makefile.am (modified)
	* tests/regression/Makefile.am (added)
	* tests/regression/atlocal.in (moved)
	* tests/regression/molecuilder.in (moved)
	* tests/regression/testsuite.at (moved)

	Shifted regression testsuite into folder regression.

	This is to ...


Sat, 29 May 2010 18:57:36 GMT Frederik Heber <heber@…> [e3989a]
	* tests/regression/Domain/2/post/test.conf (added)
	* tests/regression/Domain/2/pre/test.conf (added)
	* tests/testsuite.at (modified)

	Added case '-b' to testsuite.


Sat, 29 May 2010 18:29:33 GMT Frederik Heber <heber@…> [c82720]
	* tests/regression/Domain/1/post/test.conf (added)
	* tests/testsuite.at (modified)

	Added case '-B' to testsuite.

	- added new set of tests 'Domain'


Sat, 29 May 2010 15:13:36 GMT Frederik Heber <heber@…> [d8c0ed]
	* tests/regression/Tesselation/1/post/NonConvexEnvelope.r3d (modified)
	* tests/regression/Tesselation/2/post/ConvexEnvelope.r3d (modified)
	* tests/regression/Tesselation/2/post/NonConvexEnvelope.r3d (modified)
	* tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (modified)

	Merge branch 'FixTestsuiteDetermineCenterOfAllBug' into ...


Sat, 29 May 2010 15:12:43 GMT Frederik Heber <heber@…> [f37746]
	* tests/regression/Tesselation/1/post/NonConvexEnvelope.r3d (modified)
	* tests/regression/Tesselation/2/post/ConvexEnvelope.r3d (modified)
	* tests/regression/Tesselation/2/post/NonConvexEnvelope.r3d (modified)
	* tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (modified)

	FIX: As molecule::DetermineCenterOfAll() was broken, centers used in ...


Sat, 29 May 2010 14:00:12 GMT Frederik Heber <heber@…> [9757d9]
	* tests/testsuite.at (modified)

	Merge branch 'FixTestsuiteCode134onElementsDB' into ...


Sat, 29 May 2010 13:52:51 GMT Frederik Heber <heber@…> [6670a97]
	* src/Actions/MapOfActions.cpp (modified)
	* tests/testsuite.at (modified)

	Change to testsuite as verbosity is now defined as (-v 3) not as ...


Sat, 29 May 2010 13:24:29 GMT Frederik Heber <heber@…> [60f50a]
	* tests/testsuite.at (modified)

	TESTFIX: Testuite expected return code 134 instead of 255 for wrong ...


Tue, 18 May 2010 15:58:58 GMT Frederik Heber <heber@…> [673c7f]
	* src/molecule_geometry.cpp (modified)
	* tests/regression/Simple_configuration/2/post/test.conf.in (added)
	* tests/regression/Simple_configuration/3/post/test.conf.in (added)

	BUGFIX: molecule::DetermineCenterOfAll() was broken for single atom.
 ...


Tue, 18 May 2010 15:20:52 GMT Frederik Heber <heber@…> [4eb4fe]
	* src/analysis_bonds.cpp (modified)
	* src/analysis_bonds.hpp (modified)
	* src/builder.cpp (modified)
	* src/elements.db (modified)
	* src/elements_db.cpp (added)
	* src/elements_db.hpp (added)
	* src/periodentafel.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified)
	* src/unittests/AnalysisCorrelationToPointUnitTest.hpp (modified)
	* src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified)
	* src/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp (modified)
	* src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/unittests/AnalysisPairCorrelationUnitTest.hpp (modified)
	* src/unittests/CountBondsUnitTest.cpp (modified)
	* src/unittests/CountBondsUnitTest.hpp (modified)
	* src/unittests/LinkedCellUnitTest.cpp (modified)
	* src/unittests/LinkedCellUnitTest.hpp (modified)
	* src/unittests/Makefile.am (modified)
	* src/unittests/ParserUnitTest.cpp (modified)
	* src/unittests/analysisbondsunittest.cpp (modified)
	* src/unittests/analysisbondsunittest.hpp (modified)
	* src/unittests/bondgraphunittest.cpp (modified)
	* src/unittests/bondgraphunittest.hpp (modified)
	* src/unittests/listofbondsunittest.cpp (modified)
	* src/unittests/listofbondsunittest.hpp (modified)
	* src/unittests/periodentafelTest.cpp (added)
	* src/unittests/periodentafelTest.hpp (added)
	* tests/testsuite.at (modified)

	"-e <db path>" not necessary anymore.

	Removed necessity of ...


Mon, 17 May 2010 17:32:33 GMT Frederik Heber <heber@…> [2a5eb7]
	* tests/testsuite.at (modified)

	TESTFIX: Changed return code on wrong arguments from 255 to 134.

	- ...


Sat, 15 May 2010 22:11:50 GMT Frederik Heber <heber@…> [12872d]
	* tests/Tesselations/defs.in (modified)

	FIX: Don't compare tesselation files directly but rather sorted list ...