#
# ChangeLog for src/atom_atominfo.cpp
#
# Generated by Trac 1.4.4
# Dec 28, 2024, 9:39:22 AM

Mon, 17 Oct 2011 20:17:51 GMT Frederik Heber <heber@…> [a9b86d]
	* src/Dynamics/LinearInterpolationBetweenSteps.hpp (modified)
	* src/Dynamics/MinimiseConstrainedPotential.cpp (modified)
	* src/Dynamics/VerletForceIntegration.hpp (modified)
	* src/Fragmentation/EnergyMatrix.cpp (added)
	* src/Fragmentation/EnergyMatrix.hpp (added)
	* src/Fragmentation/ForceMatrix.cpp (added)
	* src/Fragmentation/ForceMatrix.hpp (added)
	* src/Fragmentation/HessianMatrix.cpp (added)
	* src/Fragmentation/HessianMatrix.hpp (added)
	* src/Fragmentation/KeySetsContainer.cpp (added)
	* src/Fragmentation/KeySetsContainer.hpp (added)
	* src/Fragmentation/Makefile.am (added)
	* src/Fragmentation/MatrixContainer.cpp (added)
	* src/Fragmentation/MatrixContainer.hpp (added)
	* src/Fragmentation/analyzer.cpp (modified)
	* src/Fragmentation/datacreator.cpp (modified)
	* src/Fragmentation/defs.hpp (added)
	* src/Fragmentation/helpers.cpp (added)
	* src/Fragmentation/helpers.hpp (added)
	* src/Fragmentation/joiner.cpp (modified)
	* src/Fragmentation/parser.cpp (deleted)
	* src/Fragmentation/parser.hpp (deleted)
	* src/Graph/BondGraph.cpp (modified)
	* src/Makefile.am (modified)
	* src/UIElements/Makefile.am (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)

	Split up modules parser.[ch]pp into one module per class.

	- fixed ...


Mon, 17 Oct 2011 16:18:54 GMT Frederik Heber <heber@…> [3bdb6d]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified)
	* src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/CommandAction/ElementDbAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified)
	* src/Actions/ValueStorage.cpp (modified)
	* src/Analysis/analysis_bonds.cpp (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/unittests/AnalysisBondsUnitTest.cpp (modified)
	* src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified)
	* src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified)
	* src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/Analysis/unittests/CountBondsUnitTest.cpp (modified)
	* src/AtomicInfo.cpp (modified)
	* src/Bond/bond.cpp (modified)
	* src/Descriptors/AtomTypeDescriptor.cpp (modified)
	* src/Dynamics/MinimiseConstrainedPotential.cpp (modified)
	* src/Element/Hbondangle.db (moved)
	* src/Element/Hbonddistance.db (moved)
	* src/Element/Makefile.am (added)
	* src/Element/element.cpp (moved)
	* src/Element/element.hpp (moved)
	* src/Element/elements.db (moved)
	* src/Element/elements_db.cpp (moved)
	* src/Element/elements_db.hpp (moved)
	* src/Element/orbitals.db (moved)
	* src/Element/periodentafel.cpp (moved)
	* src/Element/periodentafel.hpp (moved)
	* src/Element/valence.db (moved)
	* src/Formula.cpp (modified)
	* src/Fragmentation/analyzer.cpp (modified)
	* src/Fragmentation/joiner.cpp (modified)
	* src/Graph/BondGraph.cpp (modified)
	* src/Graph/BondGraph.hpp (modified)
	* src/Graph/CyclicStructureAnalysis.cpp (modified)
	* src/Graph/unittests/BondGraphUnitTest.cpp (modified)
	* src/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PdbParser.cpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.cpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.cpp (modified)
	* src/Tesselation/boundary.cpp (modified)
	* src/Thermostats/Berendsen.cpp (modified)
	* src/Thermostats/GaussianThermostat.cpp (modified)
	* src/Thermostats/Langevin.cpp (modified)
	* src/Thermostats/NoseHoover.cpp (modified)
	* src/Thermostats/Woodcock.cpp (modified)
	* src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/TypeEnumContainer.cpp (modified)
	* src/UIElements/Makefile.am (modified)
	* src/UIElements/Qt4/Pipe/ElementQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/ElementsQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Query/ElementQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/ElementsQtQuery.cpp (modified)
	* src/UIElements/TextUI/Query/ElementTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/ElementsTextQuery.cpp (modified)
	* src/UIElements/TextUI/TextWindow.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified)
	* src/World.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_bondedparticle.cpp (modified)
	* src/builder_init.cpp (modified)
	* src/config.cpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_geometry.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/unittests/ElementUnitTest.cpp (modified)
	* src/unittests/LinkedCellUnitTest.cpp (modified)
	* src/unittests/ListOfBondsUnitTest.cpp (modified)
	* src/unittests/Makefile.am (modified)
	* src/unittests/PeriodentafelUnitTest.cpp (modified)

	Moved all stuff related to elements into own subfolder and has its ...


Thu, 13 Oct 2011 19:00:47 GMT Frederik Heber <heber@…> [bc28b0]
	* src/Dynamics/LinearInterpolationBetweenSteps.hpp (modified)
	* src/Dynamics/MinimiseConstrainedPotential.cpp (modified)
	* src/Dynamics/VerletForceIntegration.hpp (modified)
	* src/Fragmentation/analyzer.cpp (moved)
	* src/Fragmentation/datacreator.cpp (moved)
	* src/Fragmentation/datacreator.hpp (moved)
	* src/Fragmentation/joiner.cpp (moved)
	* src/Fragmentation/parser.cpp (moved)
	* src/Fragmentation/parser.hpp (moved)
	* src/Graph/BondGraph.cpp (modified)
	* src/Makefile.am (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)

	Moved modules associated with fragmentation into source subfolder ...


Wed, 12 Oct 2011 14:10:48 GMT Frederik Heber <heber@…> [35a25a]
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)

	AtomInfo does not store ref to element anymore but only atomic ...


Thu, 06 Oct 2011 16:06:10 GMT Frederik Heber <heber@…> [7188b1]
	* configure.ac (modified)
	* src/Makefile.am (modified)
	* src/UIElements/Makefile.am (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeScene.cpp (deleted)
	* src/UIElements/Views/Qt4/Qt3D/GLMoleculeScene.hpp (deleted)
	* src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified)
	* src/World.cpp (modified)
	* src/World.hpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)
	* src/atom_bondedparticleinfo.cpp (modified)
	* src/atom_bondedparticleinfo.hpp (modified)
	* src/atom_observable.cpp (added)
	* src/atom_observable.hpp (added)
	* src/atom_particleinfo.cpp (modified)
	* src/atom_particleinfo.hpp (modified)

	Introduced atom_observables and GLWorldView observes World, ...


Wed, 02 Mar 2011 21:48:20 GMT Frederik Heber <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 ...


Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber <heber@…> [e34254]
	* src/atom_atominfo.cpp (modified)

	Changed operator<< (AtomInfo), less verbose for single time step.


Thu, 24 Feb 2011 18:36:50 GMT Frederik Heber <heber@…> [fb9eba]
	* src/atom_atominfo.cpp (modified)

	Added verbosity to AppendTrajectoryStep() of AtomInfo.


Thu, 24 Feb 2011 18:36:33 GMT Frederik Heber <heber@…> [e2373df]
	* src/TesselPoint.cpp (modified)
	* src/TesselPoint.hpp (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)

	TesselPoint, Atom and AtomInfo have virtual UpdateSteps() to allow ...


Thu, 24 Feb 2011 18:31:34 GMT Frederik Heber <heber@…> [fb0b62]
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)

	AtomInfo: Commented-out operator* and *= with double.

	- this is ...


Thu, 24 Feb 2011 18:20:58 GMT Frederik Heber <heber@…> [b1a5d9]
	* src/atom_atominfo.cpp (modified)

	operator<< for AtomInfo now prints just start and end of timestep.


Thu, 24 Feb 2011 18:20:40 GMT Frederik Heber <heber@…> [1b558c]
	* src/atom_atominfo.cpp (modified)

	All Accessor to position, velocity or force use
	WorldTime::CurrentTime.


Thu, 24 Feb 2011 18:15:00 GMT Frederik Heber <heber@…> [6b020f]
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)

	AtomInfo::getter and setter's step is now unsigned int.


Thu, 24 Feb 2011 17:56:03 GMT Frederik Heber <heber@…> [056e70]
	* src/AtomSet.hpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Thermostats/Berendsen.cpp (modified)
	* src/Thermostats/GaussianThermostat.cpp (modified)
	* src/Thermostats/Langevin.cpp (modified)
	* src/Thermostats/NoseHoover.cpp (modified)
	* src/Thermostats/Woodcock.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)
	* src/config.cpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule_dynamics.cpp (modified)
	* src/molecule_geometry.cpp (modified)

	Suffixed getters and setters for AtomInfo trajecories with AtStep.
 ...


Thu, 24 Feb 2011 17:46:46 GMT Frederik Heber <heber@…> [6625c3]
	* src/AtomSet.hpp (modified)
	* src/Makefile.am (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Thermostats/Berendsen.cpp (modified)
	* src/Thermostats/GaussianThermostat.cpp (modified)
	* src/Thermostats/Langevin.cpp (modified)
	* src/Thermostats/Langevin.hpp (modified)
	* src/Thermostats/NoseHoover.cpp (modified)
	* src/Thermostats/Woodcock.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)
	* src/atom_trajectoryparticle.cpp (deleted)
	* src/atom_trajectoryparticle.hpp (deleted)
	* src/atom_trajectoryparticleinfo.cpp (deleted)
	* src/atom_trajectoryparticleinfo.hpp (deleted)
	* src/config.cpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule_dynamics.cpp (modified)
	* src/molecule_geometry.cpp (modified)

	Removed atom_trajectoryparticle*, replaced by AtomInfo class now ...


Thu, 24 Feb 2011 16:35:59 GMT Frederik Heber <heber@…> [54b42e]
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)

	AtomInfo::AtomicPosition, ::AtomicVelocity, ::AtomicForce are now a ...


Thu, 24 Feb 2011 16:30:56 GMT Frederik Heber <heber@…> [bce72c]
	* src/AtomicInfo.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)
	* src/config.cpp (modified)
	* src/molecule.cpp (modified)

	AtomicInfo::AtomicVelocity and ::AtomicForce are now private.

	- ...


Thu, 23 Dec 2010 17:40:13 GMT Frederik Heber <heber@…> [ad011c]
	* m4/ax_codepatterns.m4 (modified)
	* src/Actions/Action.cpp (modified)
	* src/Actions/ActionHistory.cpp (modified)
	* src/Actions/ActionHistory.hpp (modified)
	* src/Actions/ActionRegistry.cpp (modified)
	* src/Actions/ActionRegistry.hpp (modified)
	* src/Actions/ActionSequence.cpp (modified)
	* src/Actions/ActionTraits.cpp (modified)
	* src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified)
	* src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/AtomAction/RemoveAction.cpp (modified)
	* src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (modified)
	* src/Actions/AtomAction/TranslateAction.cpp (modified)
	* src/Actions/CommandAction/BondLengthTableAction.cpp (modified)
	* src/Actions/CommandAction/ElementDbAction.cpp (modified)
	* src/Actions/CommandAction/FastParsingAction.cpp (modified)
	* src/Actions/CommandAction/HelpAction.cpp (modified)
	* src/Actions/CommandAction/VerboseAction.cpp (modified)
	* src/Actions/CommandAction/VersionAction.cpp (modified)
	* src/Actions/CommandAction/WarrantyAction.cpp (modified)
	* src/Actions/ErrorAction.cpp (modified)
	* src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified)
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/MakroAction.cpp (modified)
	* src/Actions/ManipulateAtomsProcess.cpp (modified)
	* src/Actions/MethodAction.cpp (modified)
	* src/Actions/MoleculeAction/BondFileAction.cpp (modified)
	* src/Actions/MoleculeAction/ChangeNameAction.cpp (modified)
	* src/Actions/MoleculeAction/CopyAction.cpp (modified)
	* src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified)
	* src/Actions/MoleculeAction/LoadAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified)
	* src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified)
	* src/Actions/OptionRegistry.cpp (modified)
	* src/Actions/OptionRegistry.hpp (modified)
	* src/Actions/OptionTrait.cpp (modified)
	* src/Actions/Process.cpp (modified)
	* src/Actions/Process.hpp (modified)
	* src/Actions/RedoAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/NotAllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified)
	* 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)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified)
	* src/Actions/UndoAction.cpp (modified)
	* src/Actions/ValueStorage.cpp (modified)
	* src/Actions/ValueStorage.hpp (modified)
	* src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified)
	* src/Actions/WorldAction/BoundInBoxAction.cpp (modified)
	* src/Actions/WorldAction/CenterInBoxAction.cpp (modified)
	* src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified)
	* src/Actions/WorldAction/ChangeBoxAction.cpp (modified)
	* src/Actions/WorldAction/InputAction.cpp (modified)
	* src/Actions/WorldAction/OutputAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Actions/WorldAction/ScaleBoxAction.cpp (modified)
	* src/Actions/WorldAction/SetDefaultNameAction.cpp (modified)
	* src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified)
	* src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified)
	* src/AtomicInfo.cpp (modified)
	* src/BoundaryLineSet.cpp (modified)
	* src/BoundaryPointSet.cpp (modified)
	* src/BoundaryPolygonSet.cpp (modified)
	* src/BoundaryTriangleSet.cpp (modified)
	* src/Box.cpp (modified)
	* src/CandidateForTesselation.cpp (modified)
	* src/ConfigFileBuffer.cpp (modified)
	* src/Descriptors/AtomDescriptor.cpp (modified)
	* src/Descriptors/AtomIdDescriptor.cpp (modified)
	* src/Descriptors/AtomOfMoleculeSelectionDescriptor.cpp (modified)
	* src/Descriptors/AtomSelectionDescriptor.cpp (modified)
	* src/Descriptors/AtomShapeDescriptor.cpp (modified)
	* src/Descriptors/AtomTypeDescriptor.cpp (modified)
	* src/Descriptors/MoleculeDescriptor.cpp (modified)
	* src/Descriptors/MoleculeFormulaDescriptor.cpp (modified)
	* src/Descriptors/MoleculeIdDescriptor.cpp (modified)
	* src/Descriptors/MoleculeNameDescriptor.cpp (modified)
	* src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp (modified)
	* src/Descriptors/MoleculeOrderDescriptor.cpp (modified)
	* src/Descriptors/MoleculePtrDescriptor.cpp (modified)
	* src/Descriptors/MoleculeSelectionDescriptor.cpp (modified)
	* src/Exceptions/CustomException.cpp (modified)
	* src/Exceptions/IllegalTypeException.cpp (modified)
	* src/Exceptions/LinearDependenceException.cpp (modified)
	* src/Exceptions/MathException.cpp (modified)
	* src/Exceptions/MissingValueException.cpp (modified)
	* src/Exceptions/NotInvertibleException.cpp (modified)
	* src/Exceptions/NotOnSurfaceException.cpp (modified)
	* src/Exceptions/ParseError.cpp (modified)
	* src/Exceptions/ShapeException.cpp (modified)
	* src/Exceptions/SkewException.cpp (modified)
	* src/Exceptions/ZeroVectorException.cpp (modified)
	* src/Formula.cpp (modified)
	* src/Formula.hpp (modified)
	* src/Helpers/defs.cpp (modified)
	* src/Helpers/helpers.cpp (modified)
	* src/Helpers/helpers.hpp (modified)
	* src/LinearAlgebra/BoxVector.cpp (modified)
	* src/LinearAlgebra/Eigenspace.cpp (modified)
	* src/LinearAlgebra/Line.cpp (modified)
	* src/LinearAlgebra/LineSegment.cpp (modified)
	* src/LinearAlgebra/LineSegmentSet.cpp (modified)
	* src/LinearAlgebra/LinearSystemOfEquations.cpp (modified)
	* src/LinearAlgebra/MatrixContent.cpp (modified)
	* src/LinearAlgebra/MatrixVector_ops.cpp (modified)
	* src/LinearAlgebra/Plane.cpp (modified)
	* src/LinearAlgebra/RealSpaceMatrix.cpp (modified)
	* src/LinearAlgebra/Space.cpp (modified)
	* src/LinearAlgebra/Subspace.cpp (modified)
	* src/LinearAlgebra/Vector.cpp (modified)
	* src/LinearAlgebra/VectorContent.cpp (modified)
	* src/LinearAlgebra/VectorInterface.cpp (modified)
	* src/LinearAlgebra/leastsquaremin.cpp (modified)
	* src/LinearAlgebra/unittests/VectorUnitTest.cpp (modified)
	* src/LinearAlgebra/vector_ops.cpp (modified)
	* src/Parser/ChangeTracker.cpp (modified)
	* src/Parser/ChangeTracker.hpp (modified)
	* src/Parser/FormatParser.cpp (modified)
	* src/Parser/FormatParser.hpp (modified)
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/FormatParserStorage.hpp (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PdbAtomInfoContainer.cpp (modified)
	* src/Parser/PdbParser.cpp (modified)
	* src/Parser/TremoloAtomInfoContainer.cpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/PointCloud.cpp (modified)
	* src/Shapes/BaseShapes.cpp (modified)
	* src/Shapes/Shape.cpp (modified)
	* src/Shapes/ShapeOps.cpp (modified)
	* src/SubspaceFactorizer.cpp (modified)
	* src/TesselPoint.cpp (modified)
	* src/ThermoStatContainer.cpp (modified)
	* src/Thermostats/Berendsen.cpp (modified)
	* src/Thermostats/GaussianThermostat.cpp (modified)
	* src/Thermostats/Langevin.cpp (modified)
	* src/Thermostats/NoThermostat.cpp (modified)
	* src/Thermostats/NoseHoover.cpp (modified)
	* src/Thermostats/Thermostat.cpp (modified)
	* src/Thermostats/Woodcock.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineParser.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineParser.hpp (modified)
	* src/UIElements/CommandLineUI/CommandLineParser_validate.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineStatusIndicator.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineStatusIndicator.hpp (modified)
	* src/UIElements/CommandLineUI/CommandLineUIFactory.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified)
	* src/UIElements/CommandLineUI/Query/AtomCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/AtomsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/BooleanCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/BoxCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/DoubleCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/DoublesCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/EmptyCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/FileCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/IntCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/IntsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/MoleculeCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/MoleculesCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/StringCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/StringsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/VectorCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/Query/VectorsCommandLineQuery.cpp (modified)
	* src/UIElements/CommandLineUI/TypeEnumContainer.cpp (modified)
	* src/UIElements/Dialog.cpp (modified)
	* src/UIElements/MainWindow.cpp (modified)
	* src/UIElements/Menu/Menu.cpp (modified)
	* src/UIElements/Menu/MenuDescription.cpp (modified)
	* src/UIElements/Menu/MenuDescription.hpp (modified)
	* src/UIElements/Menu/MenuInterface.cpp (modified)
	* src/UIElements/Menu/Qt4/QtMenuPipe.cpp (modified)
	* src/UIElements/Menu/TextMenu/ActionMenuItem.cpp (modified)
	* src/UIElements/Menu/TextMenu/DisplayMenuItem.cpp (modified)
	* src/UIElements/Menu/TextMenu/MenuItem.cpp (modified)
	* src/UIElements/Menu/TextMenu/SeparatorMenuItem.cpp (modified)
	* src/UIElements/Menu/TextMenu/SubMenuItem.cpp (modified)
	* src/UIElements/Menu/TextMenu/TextMenu.hpp (modified)
	* src/UIElements/Menu/TextMenu/TxMenu.cpp (modified)
	* src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp (modified)
	* src/UIElements/Qt4/Pipe/AtomQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/AtomsQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/BooleanQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/BoxQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/DoubleQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/ElementQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/ElementsQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/EmptyQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/FileQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/IntQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/MoleculeQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/MoleculesQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/QtQueryPipe.hpp (modified)
	* src/UIElements/Qt4/Pipe/StringQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/VectorQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/Pipe/VectorsQtQueryPipe.cpp (modified)
	* src/UIElements/Qt4/QtDialog.cpp (modified)
	* src/UIElements/Qt4/QtMainWindow.cpp (modified)
	* src/UIElements/Qt4/QtUIFactory.cpp (modified)
	* src/UIElements/Qt4/Query/AtomQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/AtomsQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/BooleanQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/BoxQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/DoubleQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/DoublesQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/ElementQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/ElementsQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/EmptyQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/FileQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/IntQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/IntsQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/MoleculeQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/MoleculesQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/StringQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/StringsQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/VectorQtQuery.cpp (modified)
	* src/UIElements/Qt4/Query/VectorsQtQuery.cpp (modified)
	* src/UIElements/Query/AtomQuery.cpp (modified)
	* src/UIElements/Query/AtomsQuery.cpp (modified)
	* src/UIElements/Query/BooleanQuery.cpp (modified)
	* src/UIElements/Query/BoxQuery.cpp (modified)
	* src/UIElements/Query/DoubleQuery.cpp (modified)
	* src/UIElements/Query/DoublesQuery.cpp (modified)
	* src/UIElements/Query/ElementQuery.cpp (modified)
	* src/UIElements/Query/ElementsQuery.cpp (modified)
	* src/UIElements/Query/EmptyQuery.cpp (modified)
	* src/UIElements/Query/FileQuery.cpp (modified)
	* src/UIElements/Query/IntQuery.cpp (modified)
	* src/UIElements/Query/IntsQuery.cpp (modified)
	* src/UIElements/Query/MoleculeQuery.cpp (modified)
	* src/UIElements/Query/MoleculesQuery.cpp (modified)
	* src/UIElements/Query/Query.cpp (modified)
	* src/UIElements/Query/StringQuery.cpp (modified)
	* src/UIElements/Query/StringsQuery.cpp (modified)
	* src/UIElements/Query/VectorQuery.cpp (modified)
	* src/UIElements/Query/VectorsQuery.cpp (modified)
	* src/UIElements/TextUI/Query/AtomTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/AtomsTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/BooleanTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/BoxTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/DoubleTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/DoublesTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/ElementTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/ElementsTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/EmptyTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/FileTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/IntTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/IntsTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/MoleculeTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/MoleculesTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/StringTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/StringsTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/VectorTextQuery.cpp (modified)
	* src/UIElements/TextUI/Query/VectorsTextQuery.cpp (modified)
	* src/UIElements/TextUI/TextDialog.cpp (modified)
	* src/UIElements/TextUI/TextStatusIndicator.cpp (modified)
	* src/UIElements/TextUI/TextStatusIndicator.hpp (modified)
	* src/UIElements/TextUI/TextUIFactory.cpp (modified)
	* src/UIElements/TextUI/TextWindow.cpp (modified)
	* src/UIElements/UIFactory.cpp (modified)
	* src/UIElements/UIFactory.hpp (modified)
	* src/UIElements/Views/MethodStringView.cpp (modified)
	* src/UIElements/Views/Qt4/GLMoleculeView.cpp (modified)
	* src/UIElements/Views/Qt4/QtMoleculeView.cpp (modified)
	* src/UIElements/Views/Qt4/QtMoleculeView.hpp (modified)
	* src/UIElements/Views/Qt4/QtStatusBar.cpp (modified)
	* src/UIElements/Views/Qt4/QtStatusBar.hpp (modified)
	* src/UIElements/Views/Qt4/QtWorldView.cpp (modified)
	* src/UIElements/Views/Qt4/QtWorldView.hpp (modified)
	* src/UIElements/Views/StreamStringView.cpp (modified)
	* src/UIElements/Views/StringView.cpp (modified)
	* src/UIElements/Views/View.cpp (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_atominfo.cpp (modified)
	* src/atom_bondedparticle.cpp (modified)
	* src/atom_bondedparticleinfo.cpp (modified)
	* src/atom_graphnode.cpp (modified)
	* src/atom_graphnodeinfo.cpp (modified)
	* src/atom_particleinfo.cpp (modified)
	* src/atom_trajectoryparticle.cpp (modified)
	* src/atom_trajectoryparticleinfo.cpp (modified)
	* src/bond.cpp (modified)
	* src/bondgraph.cpp (modified)
	* src/boundary.cpp (modified)
	* src/builder_init.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/element.cpp (modified)
	* src/elements_db.cpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/graph.cpp (modified)
	* src/joiner.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/linkedcell.hpp (modified)
	* 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.cpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/triangleintersectionlist.cpp (modified)
	* src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified)
	* src/unittests/BondGraphUnitTest.cpp (modified)
	* src/unittests/BoxUnitTest.cpp (modified)
	* src/unittests/CountBondsUnitTest.cpp (modified)
	* src/unittests/PeriodentafelUnitTest.cpp (modified)
	* src/unittests/SubspaceFactorizerUnitTest.cpp (modified)
	* src/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified)

	CodePatterns places all includes now in subfolder CodePatterns/.

	- ...


Wed, 25 Aug 2010 13:41:56 GMT Tillmann Crueger <crueger@…> [1f8337]
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)
	* src/atom_trajectoryparticle.cpp (modified)

	Moved AtomInfo::getMass() method to class atom to avoid problems with ...


Wed, 25 Aug 2010 12:58:02 GMT Tillmann Crueger <crueger@…> [9184bd]
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)

	Added a method that allows querying the mass of an atom directly

	-  ...


Tue, 17 Aug 2010 13:14:22 GMT Frederik Heber <heber@…> [bcf653]
	* src/Actions/Action.cpp (modified)
	* src/Actions/ActionHistory.cpp (modified)
	* src/Actions/ActionRegistry.cpp (modified)
	* src/Actions/ActionSequence.cpp (modified)
	* src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified)
	* src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/AtomAction/RemoveAction.cpp (modified)
	* src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (modified)
	* src/Actions/AtomAction/TranslateAction.cpp (modified)
	* src/Actions/CmdAction/BondLengthTableAction.cpp (modified)
	* src/Actions/CmdAction/ElementDbAction.cpp (modified)
	* src/Actions/CmdAction/FastParsingAction.cpp (modified)
	* src/Actions/CmdAction/HelpAction.cpp (modified)
	* src/Actions/CmdAction/VerboseAction.cpp (modified)
	* src/Actions/CmdAction/VersionAction.cpp (modified)
	* src/Actions/ErrorAction.cpp (modified)
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/MakroAction.cpp (modified)
	* src/Actions/ManipulateAtomsProcess.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MethodAction.cpp (modified)
	* src/Actions/MoleculeAction/BondFileAction.cpp (modified)
	* src/Actions/MoleculeAction/ChangeNameAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified)
	* src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified)
	* src/Actions/ParserAction/LoadXyzAction.cpp (modified)
	* src/Actions/ParserAction/SaveXyzAction.cpp (modified)
	* src/Actions/Process.cpp (modified)
	* src/Actions/SelectionAction/AllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/AllAtomsInsideCuboidAction.cpp (modified)
	* src/Actions/SelectionAction/AllAtomsInsideSphereAction.cpp (modified)
	* src/Actions/SelectionAction/AllAtomsOfMoleculeAction.cpp (modified)
	* src/Actions/SelectionAction/AllMoleculesAction.cpp (modified)
	* src/Actions/SelectionAction/AtomByElementAction.cpp (modified)
	* src/Actions/SelectionAction/AtomByIdAction.cpp (modified)
	* src/Actions/SelectionAction/ClearAllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/ClearAllMoleculesAction.cpp (modified)
	* src/Actions/SelectionAction/MoleculeByFormulaAction.cpp (modified)
	* src/Actions/SelectionAction/MoleculeByIdAction.cpp (modified)
	* src/Actions/SelectionAction/MoleculeOfAtomAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllAtomsInsideCuboidAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllAtomsInsideSphereAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllAtomsOfMoleculeAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllMoleculesAction.cpp (modified)
	* src/Actions/SelectionAction/NotAtomByElementAction.cpp (modified)
	* src/Actions/SelectionAction/NotAtomByIdAction.cpp (modified)
	* src/Actions/SelectionAction/NotMoleculeByFormulaAction.cpp (modified)
	* src/Actions/SelectionAction/NotMoleculeByIdAction.cpp (modified)
	* src/Actions/SelectionAction/NotMoleculeOfAtomAction.cpp (modified)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified)
	* src/Actions/ValueStorage.cpp (modified)
	* src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified)
	* src/Actions/WorldAction/BoundInBoxAction.cpp (modified)
	* src/Actions/WorldAction/CenterInBoxAction.cpp (modified)
	* src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified)
	* src/Actions/WorldAction/ChangeBoxAction.cpp (modified)
	* src/Actions/WorldAction/InputAction.cpp (modified)
	* src/Actions/WorldAction/OutputAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Actions/WorldAction/ScaleBoxAction.cpp (modified)
	* src/Actions/WorldAction/SetDefaultNameAction.cpp (modified)
	* src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified)
	* src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified)
	* src/AtomicInfo.cpp (modified)
	* src/BoundaryLineSet.cpp (modified)
	* src/BoundaryPointSet.cpp (modified)
	* src/BoundaryPolygonSet.cpp (modified)
	* src/BoundaryTriangleSet.cpp (modified)
	* src/Box.cpp (modified)
	* src/CandidateForTesselation.cpp (modified)
	* src/CommandLineParser.cpp (modified)
	* src/ConfigFileBuffer.cpp (modified)
	* src/Descriptors/AtomDescriptor.cpp (modified)
	* src/Descriptors/AtomIdDescriptor.cpp (modified)
	* src/Descriptors/AtomSelectionDescriptor.cpp (modified)
	* src/Descriptors/AtomShapeDescriptor.cpp (modified)
	* src/Descriptors/AtomTypeDescriptor.cpp (modified)
	* src/Descriptors/MoleculeDescriptor.cpp (modified)
	* src/Descriptors/MoleculeFormulaDescriptor.cpp (modified)
	* src/Descriptors/MoleculeIdDescriptor.cpp (modified)
	* src/Descriptors/MoleculeNameDescriptor.cpp (modified)
	* src/Descriptors/MoleculePtrDescriptor.cpp (modified)
	* src/Descriptors/MoleculeSelectionDescriptor.cpp (modified)
	* src/Exceptions/CustomException.cpp (modified)
	* src/Exceptions/IllegalTypeException.cpp (modified)
	* src/Exceptions/LinearDependenceException.cpp (modified)
	* src/Exceptions/MathException.cpp (modified)
	* src/Exceptions/MissingValueException.cpp (modified)
	* src/Exceptions/NotInvertibleException.cpp (modified)
	* src/Exceptions/ParseError.cpp (modified)
	* src/Exceptions/SkewException.cpp (modified)
	* src/Exceptions/ZeroVectorException.cpp (modified)
	* src/Formula.cpp (modified)
	* src/Helpers/Assert.cpp (modified)
	* src/Helpers/Info.cpp (modified)
	* src/Helpers/Log.cpp (modified)
	* src/Helpers/MemDebug.cpp (modified)
	* src/Helpers/Verbose.cpp (modified)
	* src/Helpers/errorlogger.cpp (modified)
	* src/Helpers/helpers.cpp (modified)
	* src/Helpers/logger.cpp (modified)
	* src/LinearAlgebra/Line.cpp (modified)
	* src/LinearAlgebra/Matrix.cpp (modified)
	* src/LinearAlgebra/Plane.cpp (modified)
	* src/LinearAlgebra/Space.cpp (modified)
	* src/LinearAlgebra/Vector.cpp (modified)
	* src/LinearAlgebra/VectorInterface.cpp (modified)
	* src/LinearAlgebra/gslmatrix.cpp (modified)
	* src/LinearAlgebra/gslvector.cpp (modified)
	* src/LinearAlgebra/linearsystemofequations.cpp (modified)
	* src/LinearAlgebra/vector_ops.cpp (modified)
	* src/Parser/ChangeTracker.cpp (modified)
	* src/Parser/FormatParser.cpp (modified)
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Patterns/Observer.cpp (modified)
	* src/PointCloud.cpp (modified)
	* src/Shapes/BaseShapes.cpp (modified)
	* src/Shapes/Shape.cpp (modified)
	* src/Shapes/ShapeOps.cpp (modified)
	* src/TesselPoint.cpp (modified)
	* src/ThermoStatContainer.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineStatusIndicator.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineUIFactory.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified)
	* src/UIElements/Dialog.cpp (modified)
	* src/UIElements/MainWindow.cpp (modified)
	* src/UIElements/Menu/ActionMenuItem.cpp (modified)
	* src/UIElements/Menu/DisplayMenuItem.cpp (modified)
	* src/UIElements/Menu/Menu.cpp (modified)
	* src/UIElements/Menu/MenuItem.cpp (modified)
	* src/UIElements/Menu/QT4/QTMenu.cpp (modified)
	* src/UIElements/Menu/SeperatorItem.cpp (modified)
	* src/UIElements/Menu/SubMenuItem.cpp (modified)
	* src/UIElements/Menu/TextMenu.cpp (modified)
	* src/UIElements/QT4/QTDialog.cpp (modified)
	* src/UIElements/QT4/QTMainWindow.cpp (modified)
	* src/UIElements/QT4/QTUIFactory.cpp (modified)
	* src/UIElements/TextUI/TextDialog.cpp (modified)
	* src/UIElements/TextUI/TextStatusIndicator.cpp (modified)
	* src/UIElements/TextUI/TextUIFactory.cpp (modified)
	* src/UIElements/TextUI/TextWindow.cpp (modified)
	* src/UIElements/UIFactory.cpp (modified)
	* src/UIElements/Views/MethodStringView.cpp (modified)
	* src/UIElements/Views/QT4/GLMoleculeView.cpp (modified)
	* src/UIElements/Views/QT4/QTMoleculeView.cpp (modified)
	* src/UIElements/Views/QT4/QTStatusBar.cpp (modified)
	* src/UIElements/Views/QT4/QTWorldView.cpp (modified)
	* src/UIElements/Views/StreamStringView.cpp (modified)
	* src/UIElements/Views/StringView.cpp (modified)
	* src/UIElements/Views/View.cpp (modified)
	* src/World.cpp (modified)
	* src/analysis_bonds.cpp (modified)
	* src/analysis_correlation.cpp (modified)
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_bondedparticle.cpp (modified)
	* src/atom_bondedparticleinfo.cpp (modified)
	* src/atom_graphnode.cpp (modified)
	* src/atom_graphnodeinfo.cpp (modified)
	* src/atom_particleinfo.cpp (modified)
	* src/atom_trajectoryparticle.cpp (modified)
	* src/atom_trajectoryparticleinfo.cpp (modified)
	* src/bond.cpp (modified)
	* src/bondgraph.cpp (modified)
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/defs.cpp (modified)
	* src/element.cpp (modified)
	* src/elements_db.cpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/graph.cpp (modified)
	* src/joiner.cpp (modified)
	* src/leastsquaremin.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/molecule.cpp (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.cpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/triangleintersectionlist.cpp (modified)
	* src/unittests/ActOnAllUnitTest.cpp (modified)
	* src/unittests/ActionSequenceTest.cpp (modified)
	* src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified)
	* src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified)
	* src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/unittests/AtomDescriptorTest.cpp (modified)
	* src/unittests/BaseShapesUnittest.cpp (modified)
	* src/unittests/BoxUnittest.cpp (modified)
	* src/unittests/CacheableTest.cpp (modified)
	* src/unittests/CountBondsUnitTest.cpp (modified)
	* src/unittests/FormulaUnittest.cpp (modified)
	* src/unittests/LineUnittest.cpp (modified)
	* src/unittests/LinkedCellUnitTest.cpp (modified)
	* src/unittests/MapofActionsTest.cpp (modified)
	* src/unittests/MatrixUnittest.cpp (modified)
	* src/unittests/MoleculeDescriptorTest.cpp (modified)
	* src/unittests/ObserverTest.cpp (modified)
	* src/unittests/ParserUnitTest.cpp (modified)
	* src/unittests/PlaneUnittest.cpp (modified)
	* src/unittests/ShapeUnittest.cpp (modified)
	* src/unittests/SingletonTest.cpp (modified)
	* src/unittests/TestRunnerMain.cpp (modified)
	* src/unittests/UnitTestMain.cpp (modified)
	* src/unittests/analysisbondsunittest.cpp (modified)
	* src/unittests/atomsCalculationTest.cpp (modified)
	* src/unittests/bondgraphunittest.cpp (modified)
	* src/unittests/gslmatrixsymmetricunittest.cpp (modified)
	* src/unittests/gslmatrixunittest.cpp (modified)
	* src/unittests/gslvectorunittest.cpp (modified)
	* src/unittests/infounittest.cpp (modified)
	* src/unittests/linearsystemofequationsunittest.cpp (modified)
	* src/unittests/listofbondsunittest.cpp (modified)
	* src/unittests/logunittest.cpp (modified)
	* src/unittests/manipulateAtomsTest.cpp (modified)
	* src/unittests/memoryallocatorunittest.cpp (modified)
	* src/unittests/memoryusageobserverunittest.cpp (modified)
	* src/unittests/periodentafelTest.cpp (modified)
	* src/unittests/stackclassunittest.cpp (modified)
	* src/unittests/tesselation_boundarytriangleunittest.cpp (modified)
	* src/unittests/tesselation_insideoutsideunittest.cpp (modified)
	* src/unittests/tesselationunittest.cpp (modified)
	* src/unittests/vectorunittest.cpp (modified)

	Added copyright note to each .cpp file and an extensive one to ...


Wed, 11 Aug 2010 09:27:47 GMT Frederik Heber <heber@…> [bf3817]
	* src/Actions/Action.cpp (modified)
	* src/Actions/ActionHistory.cpp (modified)
	* src/Actions/ActionRegistry.cpp (modified)
	* src/Actions/ActionSequence.cpp (modified)
	* src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified)
	* src/Actions/AnalysisAction/MolecularVolumeAction.hpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.hpp (modified)
	* src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PointCorrelationAction.hpp (modified)
	* src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified)
	* src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/AtomAction/RemoveAction.cpp (modified)
	* src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp (modified)
	* src/Actions/AtomAction/TranslateAction.cpp (modified)
	* src/Actions/CmdAction/BondLengthTableAction.cpp (modified)
	* src/Actions/CmdAction/ElementDbAction.cpp (modified)
	* src/Actions/CmdAction/FastParsingAction.cpp (modified)
	* src/Actions/CmdAction/HelpAction.cpp (modified)
	* src/Actions/CmdAction/VerboseAction.cpp (modified)
	* src/Actions/CmdAction/VersionAction.cpp (modified)
	* src/Actions/ErrorAction.cpp (modified)
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/MakroAction.cpp (modified)
	* src/Actions/ManipulateAtomsProcess.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MethodAction.cpp (modified)
	* src/Actions/MoleculeAction/BondFileAction.cpp (modified)
	* src/Actions/MoleculeAction/ChangeNameAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified)
	* src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified)
	* src/Actions/ParserAction/LoadXyzAction.cpp (modified)
	* src/Actions/ParserAction/SaveXyzAction.cpp (modified)
	* src/Actions/Process.cpp (modified)
	* src/Actions/SelectionAction/AllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/AllAtomsInsideCuboidAction.cpp (modified)
	* src/Actions/SelectionAction/AllAtomsInsideSphereAction.cpp (modified)
	* src/Actions/SelectionAction/AllAtomsOfMoleculeAction.cpp (modified)
	* src/Actions/SelectionAction/AllMoleculesAction.cpp (modified)
	* src/Actions/SelectionAction/AtomByIdAction.cpp (modified)
	* src/Actions/SelectionAction/ClearAllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/ClearAllMoleculesAction.cpp (modified)
	* src/Actions/SelectionAction/MoleculeByIdAction.cpp (modified)
	* src/Actions/SelectionAction/MoleculeOfAtomAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllAtomsInsideCuboidAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllAtomsInsideSphereAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllAtomsOfMoleculeAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllMoleculesAction.cpp (modified)
	* src/Actions/SelectionAction/NotAtomByIdAction.cpp (modified)
	* src/Actions/SelectionAction/NotMoleculeByIdAction.cpp (modified)
	* src/Actions/SelectionAction/NotMoleculeOfAtomAction.cpp (modified)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified)
	* src/Actions/ValueStorage.cpp (modified)
	* src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified)
	* src/Actions/WorldAction/BoundInBoxAction.cpp (modified)
	* src/Actions/WorldAction/CenterInBoxAction.cpp (modified)
	* src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified)
	* src/Actions/WorldAction/ChangeBoxAction.cpp (modified)
	* src/Actions/WorldAction/InputAction.cpp (modified)
	* src/Actions/WorldAction/OutputAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Actions/WorldAction/ScaleBoxAction.cpp (modified)
	* src/Actions/WorldAction/SetDefaultNameAction.cpp (modified)
	* src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified)
	* src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified)
	* src/BoundaryLineSet.cpp (modified)
	* src/BoundaryPointSet.cpp (modified)
	* src/BoundaryPolygonSet.cpp (modified)
	* src/BoundaryTriangleSet.cpp (modified)
	* src/Box.cpp (modified)
	* src/CandidateForTesselation.cpp (modified)
	* src/CommandLineParser.cpp (modified)
	* src/ConfigFileBuffer.cpp (modified)
	* src/Descriptors/AtomDescriptor.cpp (modified)
	* src/Descriptors/AtomIdDescriptor.cpp (modified)
	* src/Descriptors/AtomSelectionDescriptor.cpp (modified)
	* src/Descriptors/AtomShapeDescriptor.cpp (modified)
	* src/Descriptors/AtomTypeDescriptor.cpp (modified)
	* src/Descriptors/MoleculeDescriptor.cpp (modified)
	* src/Descriptors/MoleculeFormulaDescriptor.cpp (modified)
	* src/Descriptors/MoleculeIdDescriptor.cpp (modified)
	* src/Descriptors/MoleculeNameDescriptor.cpp (modified)
	* src/Descriptors/MoleculePtrDescriptor.cpp (modified)
	* src/Descriptors/MoleculeSelectionDescriptor.cpp (modified)
	* src/Exceptions/CustomException.cpp (modified)
	* src/Exceptions/IllegalTypeException.cpp (modified)
	* src/Exceptions/LinearDependenceException.cpp (modified)
	* src/Exceptions/MathException.cpp (modified)
	* src/Exceptions/MissingValueException.cpp (modified)
	* src/Exceptions/NotInvertibleException.cpp (modified)
	* src/Exceptions/ParseError.cpp (modified)
	* src/Exceptions/SkewException.cpp (modified)
	* src/Exceptions/ZeroVectorException.cpp (modified)
	* src/Formula.cpp (modified)
	* src/Helpers/Assert.cpp (modified)
	* src/Helpers/Info.cpp (modified)
	* src/Helpers/Log.cpp (modified)
	* src/Helpers/MemDebug.cpp (modified)
	* src/Helpers/Verbose.cpp (modified)
	* src/Helpers/errorlogger.cpp (modified)
	* src/Helpers/helpers.cpp (modified)
	* src/Helpers/logger.cpp (modified)
	* src/LinearAlgebra/Line.cpp (modified)
	* src/LinearAlgebra/Matrix.cpp (modified)
	* src/LinearAlgebra/Plane.cpp (modified)
	* src/LinearAlgebra/Space.cpp (modified)
	* src/LinearAlgebra/Vector.cpp (modified)
	* src/LinearAlgebra/VectorInterface.cpp (modified)
	* src/LinearAlgebra/gslmatrix.cpp (modified)
	* src/LinearAlgebra/gslvector.cpp (modified)
	* src/LinearAlgebra/linearsystemofequations.cpp (modified)
	* src/LinearAlgebra/vector_ops.cpp (modified)
	* src/Parser/ChangeTracker.cpp (modified)
	* src/Parser/FormatParser.cpp (modified)
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Patterns/Observer.cpp (modified)
	* src/PointCloud.cpp (modified)
	* src/Shapes/BaseShapes.cpp (modified)
	* src/Shapes/Shape.cpp (modified)
	* src/Shapes/ShapeOps.cpp (modified)
	* src/TesselPoint.cpp (modified)
	* src/ThermoStatContainer.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineStatusIndicator.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineUIFactory.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified)
	* src/UIElements/Dialog.cpp (modified)
	* src/UIElements/MainWindow.cpp (modified)
	* src/UIElements/Menu/ActionMenuItem.cpp (modified)
	* src/UIElements/Menu/DisplayMenuItem.cpp (modified)
	* src/UIElements/Menu/Menu.cpp (modified)
	* src/UIElements/Menu/MenuItem.cpp (modified)
	* src/UIElements/Menu/QT4/QTMenu.cpp (modified)
	* src/UIElements/Menu/SeperatorItem.cpp (modified)
	* src/UIElements/Menu/SubMenuItem.cpp (modified)
	* src/UIElements/Menu/TextMenu.cpp (modified)
	* src/UIElements/QT4/QTDialog.cpp (modified)
	* src/UIElements/QT4/QTMainWindow.cpp (modified)
	* src/UIElements/TextUI/TextDialog.cpp (modified)
	* src/UIElements/TextUI/TextStatusIndicator.cpp (modified)
	* src/UIElements/TextUI/TextUIFactory.cpp (modified)
	* src/UIElements/TextUI/TextWindow.cpp (modified)
	* src/UIElements/UIFactory.cpp (modified)
	* src/UIElements/Views/MethodStringView.cpp (modified)
	* src/UIElements/Views/QT4/GLMoleculeView.cpp (modified)
	* src/UIElements/Views/QT4/QTMoleculeView.cpp (modified)
	* src/UIElements/Views/QT4/QTStatusBar.cpp (modified)
	* src/UIElements/Views/QT4/QTWorldView.cpp (modified)
	* src/UIElements/Views/StreamStringView.cpp (modified)
	* src/UIElements/Views/StringView.cpp (modified)
	* src/UIElements/Views/View.cpp (modified)
	* src/World.cpp (modified)
	* src/analysis_bonds.cpp (modified)
	* src/analysis_correlation.cpp (modified)
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_bondedparticle.cpp (modified)
	* src/atom_bondedparticleinfo.cpp (modified)
	* src/atom_graphnode.cpp (modified)
	* src/atom_graphnodeinfo.cpp (modified)
	* src/atom_particleinfo.cpp (modified)
	* src/atom_trajectoryparticle.cpp (modified)
	* src/atom_trajectoryparticleinfo.cpp (modified)
	* src/bond.cpp (modified)
	* src/bondgraph.cpp (modified)
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/defs.cpp (modified)
	* src/element.cpp (modified)
	* src/elements_db.cpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/graph.cpp (modified)
	* src/joiner.cpp (modified)
	* src/leastsquaremin.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/molecule.cpp (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.cpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/triangleintersectionlist.cpp (modified)
	* src/unittests/ActOnAllUnitTest.cpp (modified)
	* src/unittests/ActionSequenceTest.cpp (modified)
	* src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified)
	* src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified)
	* src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/unittests/AtomDescriptorTest.cpp (modified)
	* src/unittests/BoxUnittest.cpp (modified)
	* src/unittests/CacheableTest.cpp (modified)
	* src/unittests/CountBondsUnitTest.cpp (modified)
	* src/unittests/FormulaUnittest.cpp (modified)
	* src/unittests/LineUnittest.cpp (modified)
	* src/unittests/LinkedCellUnitTest.cpp (modified)
	* src/unittests/MapofActionsTest.cpp (modified)
	* src/unittests/MatrixUnittest.cpp (modified)
	* src/unittests/MoleculeDescriptorTest.cpp (modified)
	* src/unittests/ObserverTest.cpp (modified)
	* src/unittests/ParserUnitTest.cpp (modified)
	* src/unittests/PlaneUnittest.cpp (modified)
	* src/unittests/ShapeUnittest.cpp (modified)
	* src/unittests/SingletonTest.cpp (modified)
	* src/unittests/analysisbondsunittest.cpp (modified)
	* src/unittests/atomsCalculationTest.cpp (modified)
	* src/unittests/bondgraphunittest.cpp (modified)
	* src/unittests/gslmatrixsymmetricunittest.cpp (modified)
	* src/unittests/gslmatrixunittest.cpp (modified)
	* src/unittests/gslvectorunittest.cpp (modified)
	* src/unittests/infounittest.cpp (modified)
	* src/unittests/linearsystemofequationsunittest.cpp (modified)
	* src/unittests/listofbondsunittest.cpp (modified)
	* src/unittests/logunittest.cpp (modified)
	* src/unittests/manipulateAtomsTest.cpp (modified)
	* src/unittests/memoryallocatorunittest.cpp (modified)
	* src/unittests/memoryusageobserverunittest.cpp (modified)
	* src/unittests/periodentafelTest.cpp (modified)
	* src/unittests/stackclassunittest.cpp (modified)
	* src/unittests/tesselation_boundarytriangleunittest.cpp (modified)
	* src/unittests/tesselation_insideoutsideunittest.cpp (modified)
	* src/unittests/tesselationunittest.cpp (modified)
	* src/unittests/vectorunittest.cpp (modified)

	Added ifdef HAVE_CONFIG and config.h include to each and every cpp ...


Sat, 07 Aug 2010 14:44:24 GMT Frederik Heber <heber@…> [97b825]
	* src/BoundaryLineSet.cpp (modified)
	* src/BoundaryPointSet.cpp (modified)
	* src/CandidateForTesselation.cpp (modified)
	* src/ConfigFileBuffer.cpp (modified)
	* src/Helpers/Info.cpp (modified)
	* src/Helpers/errorlogger.cpp (modified)
	* src/Helpers/logger.cpp (modified)
	* src/Parser/ChangeTracker.cpp (modified)
	* src/Parser/FormatParser.cpp (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser.hpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/ThermoStatContainer.cpp (modified)
	* src/UIElements/Menu/DisplayMenuItem.cpp (modified)
	* src/UIElements/Menu/MenuItem.cpp (modified)
	* src/UIElements/Menu/SeperatorItem.cpp (modified)
	* src/UIElements/Menu/SubMenuItem.cpp (modified)
	* src/UIElements/Menu/TextMenu.cpp (modified)
	* src/UIElements/QT4/QTUIFactory.cpp (modified)
	* src/UIElements/Views/MethodStringView.cpp (modified)
	* src/UIElements/Views/StreamStringView.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_bondedparticleinfo.cpp (modified)
	* src/atom_graphnodeinfo.cpp (modified)
	* src/atom_particleinfo.cpp (modified)
	* src/atom_trajectoryparticleinfo.cpp (modified)
	* src/bond.cpp (modified)
	* src/bondgraph.cpp (modified)
	* src/config.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/parser.cpp (modified)
	* src/tesselation.cpp (modified)
	* tests/regression/Makefile.am (modified)

	Shortened constructors [Meyers, "Effective C++" item 12]

	- also ...


Sat, 31 Jul 2010 15:23:10 GMT Frederik Heber <heber@…> [d74077]
	* src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified)
	* src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified)
	* src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified)
	* src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Actions/WorldAction/ScaleBoxAction.cpp (modified)
	* src/BoundaryLineSet.cpp (added)
	* src/BoundaryLineSet.hpp (added)
	* src/BoundaryMaps.hpp (added)
	* src/BoundaryPointSet.cpp (added)
	* src/BoundaryPointSet.hpp (added)
	* src/BoundaryPolygonSet.cpp (added)
	* src/BoundaryPolygonSet.hpp (added)
	* src/BoundaryTriangleSet.cpp (added)
	* src/BoundaryTriangleSet.hpp (added)
	* src/CandidateForTesselation.cpp (added)
	* src/CandidateForTesselation.hpp (added)
	* src/Legacy/oldmenu.cpp (modified)
	* src/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/PointCloud.cpp (added)
	* src/PointCloud.hpp (added)
	* src/TesselPoint.cpp (added)
	* src/TesselPoint.hpp (added)
	* src/UIElements/QT4/QTDialog.cpp (modified)
	* src/UIElements/TextUI/TextDialog.cpp (modified)
	* src/VectorInterface.cpp (added)
	* src/VectorInterface.hpp (added)
	* src/analysis_bonds.cpp (modified)
	* src/analysis_correlation.cpp (modified)
	* src/analysis_correlation.hpp (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)
	* src/atom_bondedparticle.cpp (modified)
	* src/atom_bondedparticle.hpp (modified)
	* src/atom_bondedparticleinfo.hpp (modified)
	* src/atom_graphnodeinfo.hpp (modified)
	* src/atom_particleinfo.cpp (modified)
	* src/atom_particleinfo.hpp (modified)
	* src/atom_trajectoryparticle.cpp (modified)
	* src/atom_trajectoryparticle.hpp (modified)
	* src/atom_trajectoryparticleinfo.hpp (modified)
	* src/bond.cpp (modified)
	* src/bondgraph.cpp (modified)
	* src/boundary.cpp (modified)
	* src/config.cpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/linkedcell.hpp (modified)
	* 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_template.hpp (modified)
	* src/moleculelist.cpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselation.hpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/tesselationhelpers.hpp (modified)
	* src/triangleintersectionlist.cpp (modified)
	* src/triangleintersectionlist.hpp (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/ParserUnitTest.cpp (modified)
	* src/unittests/analysisbondsunittest.cpp (modified)
	* src/unittests/bondgraphunittest.cpp (modified)
	* src/unittests/listofbondsunittest.cpp (modified)
	* src/unittests/tesselation_boundarytriangleunittest.cpp (modified)
	* src/unittests/tesselation_boundarytriangleunittest.hpp (modified)
	* src/unittests/tesselation_insideoutsideunittest.cpp (modified)
	* src/unittests/tesselationunittest.cpp (modified)
	* src/unittests/vectorunittest.cpp (modified)
	* src/unittests/vectorunittest.hpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)

	Member variable Vector and element of class atom are now private.

	- ...


Thu, 10 Jun 2010 13:11:28 GMT Tillmann Crueger <crueger@…> [112b09]
	* src/Actions/Action.cpp (modified)
	* src/Actions/ActionHistory.cpp (modified)
	* src/Actions/ActionRegistry.cpp (modified)
	* src/Actions/ActionSequence.cpp (modified)
	* src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationToPointAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationToSurfaceAction.cpp (modified)
	* src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/AtomAction/RemoveAction.cpp (modified)
	* src/Actions/CmdAction/BondLengthTableAction.cpp (modified)
	* src/Actions/CmdAction/ElementDbAction.cpp (modified)
	* src/Actions/CmdAction/FastParsingAction.cpp (modified)
	* src/Actions/CmdAction/HelpAction.cpp (modified)
	* src/Actions/CmdAction/VerboseAction.cpp (modified)
	* src/Actions/CmdAction/VersionAction.cpp (modified)
	* src/Actions/ErrorAction.cpp (modified)
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/MakroAction.cpp (modified)
	* src/Actions/ManipulateAtomsProcess.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MethodAction.cpp (modified)
	* src/Actions/MoleculeAction/BondFileAction.cpp (modified)
	* src/Actions/MoleculeAction/ChangeNameAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified)
	* src/Actions/MoleculeAction/TranslateAction.cpp (modified)
	* src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified)
	* src/Actions/ParserAction/LoadXyzAction.cpp (modified)
	* src/Actions/ParserAction/SaveXyzAction.cpp (modified)
	* src/Actions/Process.cpp (modified)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified)
	* src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified)
	* src/Actions/WorldAction/BoundInBoxAction.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/Actions/WorldAction/SetDefaultNameAction.cpp (modified)
	* src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified)
	* src/CommandLineParser.cpp (modified)
	* src/Descriptors/AtomDescriptor.cpp (modified)
	* src/Descriptors/AtomIdDescriptor.cpp (modified)
	* src/Descriptors/AtomTypeDescriptor.cpp (modified)
	* src/Descriptors/MoleculeDescriptor.cpp (modified)
	* src/Descriptors/MoleculeIdDescriptor.cpp (modified)
	* src/Descriptors/MoleculePtrDescriptor.cpp (modified)
	* src/Exceptions/CustomException.cpp (modified)
	* src/Exceptions/LinearDependenceException.cpp (modified)
	* src/Exceptions/MathException.cpp (modified)
	* src/Exceptions/SkewException.cpp (modified)
	* src/Exceptions/ZeroVectorException.cpp (modified)
	* src/Helpers/Assert.cpp (modified)
	* src/Helpers/MemDebug.hpp (modified)
	* src/Legacy/oldmenu.cpp (modified)
	* src/Line.cpp (modified)
	* src/Parser/ChangeTracker.cpp (modified)
	* src/Parser/FormatParser.cpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Patterns/Observer.cpp (modified)
	* src/Plane.cpp (modified)
	* src/Space.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineStatusIndicator.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineUIFactory.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified)
	* src/UIElements/Dialog.cpp (modified)
	* src/UIElements/MainWindow.cpp (modified)
	* src/UIElements/Menu/ActionMenuItem.cpp (modified)
	* src/UIElements/Menu/DisplayMenuItem.cpp (modified)
	* src/UIElements/Menu/Menu.cpp (modified)
	* src/UIElements/Menu/MenuItem.cpp (modified)
	* src/UIElements/Menu/SeperatorItem.cpp (modified)
	* src/UIElements/Menu/SubMenuItem.cpp (modified)
	* src/UIElements/Menu/TextMenu.cpp (modified)
	* src/UIElements/TextUI/TextDialog.cpp (modified)
	* src/UIElements/TextUI/TextStatusIndicator.cpp (modified)
	* src/UIElements/TextUI/TextUIFactory.cpp (modified)
	* src/UIElements/TextUI/TextWindow.cpp (modified)
	* src/UIElements/UIFactory.cpp (modified)
	* src/UIElements/Views/MethodStringView.cpp (modified)
	* src/UIElements/Views/StreamStringView.cpp (modified)
	* src/UIElements/Views/StringView.cpp (modified)
	* src/UIElements/Views/View.cpp (modified)
	* src/World.cpp (modified)
	* src/analysis_bonds.cpp (modified)
	* src/analysis_correlation.cpp (modified)
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_bondedparticle.cpp (modified)
	* src/atom_bondedparticleinfo.cpp (modified)
	* src/atom_graphnode.cpp (modified)
	* src/atom_graphnodeinfo.cpp (modified)
	* src/atom_particleinfo.cpp (modified)
	* src/atom_trajectoryparticle.cpp (modified)
	* src/atom_trajectoryparticleinfo.cpp (modified)
	* src/bond.cpp (modified)
	* src/bondgraph.cpp (modified)
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/element.cpp (modified)
	* src/elements_db.cpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/errorlogger.cpp (modified)
	* src/graph.cpp (modified)
	* src/gslmatrix.cpp (modified)
	* src/gslvector.cpp (modified)
	* src/helpers.cpp (modified)
	* src/info.cpp (modified)
	* src/joiner.cpp (modified)
	* src/leastsquaremin.cpp (modified)
	* src/linearsystemofequations.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/log.cpp (modified)
	* src/logger.cpp (modified)
	* src/memoryallocator.cpp (modified)
	* src/memoryusageobserver.cpp (modified)
	* src/molecule.cpp (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.cpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/triangleintersectionlist.cpp (modified)
	* src/vector.cpp (modified)
	* src/vector_ops.cpp (modified)
	* src/verbose.cpp (modified)

	Added #include "Helpers/MemDebug.hpp" to all .cpp files


Fri, 12 Mar 2010 13:16:01 GMT Tillmann Crueger <crueger@…> [ead4e6]
	* src/Actions/AtomsCalculation_impl.hpp (modified)
	* src/Actions/Calculation_impl.hpp (modified)
	* src/Descriptors/AtomTypeDescriptor.cpp (modified)
	* src/Descriptors/AtomTypeDescriptor.hpp (modified)
	* src/Descriptors/AtomTypeDescriptor_impl.hpp (modified)
	* src/Legacy/oldmenu.cpp (modified)
	* src/World.hpp (modified)
	* src/atom.hpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/defs.hpp (modified)
	* src/element.cpp (modified)
	* src/element.hpp (modified)
	* src/leastsquaremin.hpp (modified)
	* src/molecule.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/periodentafel.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/types.hpp (added)
	* src/unittests/AtomDescriptorTest.hpp (modified)
	* src/unittests/CacheableTest.cpp (modified)
	* src/unittests/MoleculeDescriptorTest.hpp (modified)
	* src/unittests/analysisbondsunittest.cpp (modified)
	* src/unittests/atomsCalculationTest.cpp (modified)
	* src/unittests/atomsCalculationTest.hpp (modified)
	* src/unittests/bondgraphunittest.cpp (modified)

	Made the periodentafel use STL-containers instead of custom llists


Wed, 10 Mar 2010 17:51:48 GMT Tillmann Crueger <crueger@…> [23b547]
	* src/Actions/AtomsCalculation_impl.hpp (modified)
	* src/Actions/ManipulateAtomsProcess.cpp (modified)
	* src/Descriptors/AtomDescriptor.cpp (modified)
	* src/Descriptors/AtomTypeDescriptor.cpp (modified)
	* src/Descriptors/MoleculeDescriptor.cpp (modified)
	* src/Legacy/oldmenu.cpp (modified)
	* src/Patterns/Singleton.hpp (added)
	* src/Patterns/Singleton_impl.hpp (added)
	* src/World.cpp (modified)
	* src/World.hpp (modified)
	* src/WorldIterators.cpp (modified)
	* src/atom.cpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/defs.hpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule_dynamics.cpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified)
	* src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified)
	* src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/unittests/AtomDescriptorTest.cpp (modified)
	* src/unittests/MoleculeDescriptorTest.cpp (modified)
	* src/unittests/analysisbondsunittest.cpp (modified)
	* src/unittests/atomsCalculationTest.cpp (modified)
	* src/unittests/bondgraphunittest.cpp (modified)
	* src/unittests/listofbondsunittest.cpp (modified)
	* src/unittests/manipulateAtomsTest.cpp (modified)

	Added generic singleton Pattern that can be inherited to any class ...


Thu, 25 Feb 2010 10:18:50 GMT Tillmann Crueger <crueger@…> [f16a4b]
	* src/Descriptors/AtomDescriptor_impl.hpp (modified)
	* src/Descriptors/AtomIdDescriptor.cpp (modified)
	* src/Descriptors/AtomIdDescriptor_impl.hpp (modified)
	* src/Descriptors/AtomTypeDescriptor.cpp (added)
	* src/Descriptors/AtomTypeDescriptor.hpp (added)
	* src/Descriptors/AtomTypeDescriptor_impl.hpp (added)
	* src/Legacy/oldmenu.cpp (modified)
	* src/Makefile.am (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_atominfo.hpp (modified)

	Added Descriptor that allows querying of atoms by their type


Tue, 20 Oct 2009 08:55:17 GMT Frederik Heber <heber@…> [6b919f8]
	* src/Makefile.am (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/atom_atominfo.cpp (added)
	* src/atom_atominfo.hpp (added)
	* src/atom_bondedparticle.cpp (added)
	* src/atom_bondedparticle.hpp (added)
	* src/atom_bondedparticleinfo.cpp (added)
	* src/atom_bondedparticleinfo.hpp (added)
	* src/atom_graphnode.cpp (added)
	* src/atom_graphnode.hpp (added)
	* src/atom_graphnodeinfo.cpp (added)
	* src/atom_graphnodeinfo.hpp (added)
	* src/atom_particleinfo.cpp (added)
	* src/atom_particleinfo.hpp (added)
	* src/atom_trajectoryparticle.cpp (added)
	* src/atom_trajectoryparticle.hpp (added)
	* src/atom_trajectoryparticleinfo.cpp (added)
	* src/atom_trajectoryparticleinfo.hpp (added)
	* src/tesselation.cpp (modified)
	* src/tesselation.hpp (modified)

	Refactored atom.cpp into multiple files.

	After the class atom was ...