#
# ChangeLog for src/Actions/AtomsCalculation_impl.hpp
#
# Generated by Trac 1.4.4
# Jan 7, 2025, 10:22:19 AM

Thu, 29 Jul 2010 11:46:26 GMT Tillmann Crueger <crueger@…> [047878]
	* src/Actions/Action.cpp (modified)
	* src/Actions/Action.hpp (modified)
	* src/Actions/ActionHistory.cpp (modified)
	* src/Actions/ActionHistory.hpp (modified)
	* src/Actions/ActionSequence.cpp (modified)
	* src/Actions/ActionSequence.hpp (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/PrincipalAxisSystemAction.hpp (modified)
	* src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/SurfaceCorrelationAction.hpp (modified)
	* src/Actions/AtomAction/AddAction.cpp (modified)
	* src/Actions/AtomAction/AddAction.hpp (modified)
	* src/Actions/AtomAction/ChangeElementAction.cpp (modified)
	* src/Actions/AtomAction/ChangeElementAction.hpp (modified)
	* src/Actions/AtomAction/RemoveAction.cpp (modified)
	* src/Actions/AtomAction/RemoveAction.hpp (modified)
	* src/Actions/AtomsCalculation.hpp (modified)
	* src/Actions/AtomsCalculation_impl.hpp (modified)
	* src/Actions/Calculation.hpp (modified)
	* src/Actions/Calculation_impl.hpp (modified)
	* src/Actions/CmdAction/BondLengthTableAction.cpp (modified)
	* src/Actions/CmdAction/BondLengthTableAction.hpp (modified)
	* src/Actions/CmdAction/ElementDbAction.cpp (modified)
	* src/Actions/CmdAction/ElementDbAction.hpp (modified)
	* src/Actions/CmdAction/FastParsingAction.cpp (modified)
	* src/Actions/CmdAction/FastParsingAction.hpp (modified)
	* src/Actions/CmdAction/HelpAction.cpp (modified)
	* src/Actions/CmdAction/HelpAction.hpp (modified)
	* src/Actions/CmdAction/VerboseAction.cpp (modified)
	* src/Actions/CmdAction/VerboseAction.hpp (modified)
	* src/Actions/CmdAction/VersionAction.cpp (modified)
	* src/Actions/CmdAction/VersionAction.hpp (modified)
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/FragmentationAction/DepthFirstSearchAction.hpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.hpp (modified)
	* src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/FragmentationAction/SubgraphDissectionAction.hpp (modified)
	* src/Actions/MakroAction.cpp (modified)
	* src/Actions/MakroAction.hpp (modified)
	* src/Actions/ManipulateAtomsProcess.cpp (modified)
	* src/Actions/ManipulateAtomsProcess.hpp (modified)
	* src/Actions/MethodAction.cpp (modified)
	* src/Actions/MethodAction.hpp (modified)
	* src/Actions/MoleculeAction/BondFileAction.cpp (modified)
	* src/Actions/MoleculeAction/BondFileAction.hpp (modified)
	* src/Actions/MoleculeAction/ChangeNameAction.cpp (modified)
	* src/Actions/MoleculeAction/ChangeNameAction.hpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.hpp (modified)
	* src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified)
	* src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.hpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.hpp (modified)
	* src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveTemperatureAction.hpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.hpp (modified)
	* src/Actions/MoleculeAction/TranslateAction.cpp (modified)
	* src/Actions/MoleculeAction/TranslateAction.hpp (modified)
	* src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified)
	* src/Actions/MoleculeAction/VerletIntegrationAction.hpp (modified)
	* src/Actions/ParserAction/LoadXyzAction.cpp (modified)
	* src/Actions/ParserAction/LoadXyzAction.hpp (modified)
	* src/Actions/ParserAction/SaveXyzAction.cpp (modified)
	* src/Actions/ParserAction/SaveXyzAction.hpp (modified)
	* src/Actions/SelectionAction/AllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/AllAtomsAction.hpp (modified)
	* src/Actions/SelectionAction/AllMoleculesAction.cpp (modified)
	* src/Actions/SelectionAction/AllMoleculesAction.hpp (modified)
	* src/Actions/SelectionAction/AtomByIdAction.cpp (modified)
	* src/Actions/SelectionAction/AtomByIdAction.hpp (modified)
	* src/Actions/SelectionAction/MoleculeByIdAction.cpp (modified)
	* src/Actions/SelectionAction/MoleculeByIdAction.hpp (modified)
	* src/Actions/SelectionAction/NotAllAtomsAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllAtomsAction.hpp (modified)
	* src/Actions/SelectionAction/NotAllMoleculesAction.cpp (modified)
	* src/Actions/SelectionAction/NotAllMoleculesAction.hpp (modified)
	* src/Actions/SelectionAction/NotAtomByIdAction.cpp (modified)
	* src/Actions/SelectionAction/NotAtomByIdAction.hpp (modified)
	* src/Actions/SelectionAction/NotMoleculeByIdAction.cpp (modified)
	* src/Actions/SelectionAction/NotMoleculeByIdAction.hpp (modified)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.hpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.hpp (modified)
	* src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified)
	* src/Actions/WorldAction/AddEmptyBoundaryAction.hpp (modified)
	* src/Actions/WorldAction/BoundInBoxAction.cpp (modified)
	* src/Actions/WorldAction/BoundInBoxAction.hpp (modified)
	* src/Actions/WorldAction/CenterInBoxAction.cpp (modified)
	* src/Actions/WorldAction/CenterInBoxAction.hpp (modified)
	* src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified)
	* src/Actions/WorldAction/CenterOnEdgeAction.hpp (modified)
	* src/Actions/WorldAction/ChangeBoxAction.cpp (modified)
	* src/Actions/WorldAction/ChangeBoxAction.hpp (modified)
	* src/Actions/WorldAction/InputAction.cpp (modified)
	* src/Actions/WorldAction/InputAction.hpp (modified)
	* src/Actions/WorldAction/OutputAction.cpp (modified)
	* src/Actions/WorldAction/OutputAction.hpp (modified)
	* src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp (modified)
	* src/Actions/WorldAction/RemoveSphereOfAtomsAction.hpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.hpp (modified)
	* src/Actions/WorldAction/ScaleBoxAction.cpp (modified)
	* src/Actions/WorldAction/ScaleBoxAction.hpp (modified)
	* src/Actions/WorldAction/SetDefaultNameAction.cpp (modified)
	* src/Actions/WorldAction/SetDefaultNameAction.hpp (modified)
	* src/Actions/WorldAction/SetGaussianBasisAction.cpp (modified)
	* src/Actions/WorldAction/SetGaussianBasisAction.hpp (modified)
	* src/Actions/WorldAction/SetOutputFormatsAction.cpp (modified)
	* src/Actions/WorldAction/SetOutputFormatsAction.hpp (modified)
	* src/UIElements/Menu/TextMenu.cpp (modified)
	* src/UIElements/Menu/TextMenu.hpp (modified)
	* src/unittests/ActionSequenceTest.cpp (modified)
	* src/unittests/Makefile.am (modified)

	made all actions pass on the dialogs and add the corresponding
	queries


Thu, 08 Jul 2010 12:51:15 GMT Tillmann Crueger <crueger@…> [fa0b18]
	* src/Actions/AtomsCalculation_impl.hpp (modified)
	* src/Actions/ManipulateAtomsProcess.cpp (modified)
	* src/Descriptors/AtomIdDescriptor.cpp (modified)
	* src/World.cpp (modified)
	* src/World.hpp (modified)

	Added Observed and Selectiv iterators over internal Structures of the ...


Fri, 02 Jul 2010 13:19:32 GMT Tillmann Crueger <crueger@…> [986ed3]
	* src/Actions/ActionRegistry.hpp (modified)
	* src/Actions/AtomsCalculation_impl.hpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/ConfigFileBuffer.hpp (modified)
	* src/Exceptions/CustomException.hpp (modified)
	* src/Helpers/Assert.hpp (modified)
	* src/Matrix.hpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/PcpParser.hpp (modified)
	* src/Patterns/Cacheable.hpp (modified)
	* src/Plane.hpp (modified)
	* src/UIElements/Views/StreamStringView.hpp (modified)
	* src/atom.hpp (modified)
	* src/atom_particleinfo.hpp (modified)
	* src/bondgraph.hpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/datacreator.hpp (modified)
	* src/element.hpp (modified)
	* src/errorlogger.cpp (modified)
	* src/errorlogger.hpp (modified)
	* src/gslvector.hpp (modified)
	* src/helpers.cpp (modified)
	* src/logger.cpp (modified)
	* src/logger.hpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/tesselationhelpers.hpp (modified)
	* src/vector.hpp (modified)
	* src/verbose.hpp (modified)

	COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with ...


Wed, 17 Mar 2010 15:19:56 GMT Tillmann Crueger <crueger@…> [6e97e5]
	* src/Actions/AtomsCalculation_impl.hpp (modified)
	* src/Actions/ManipulateAtomsProcess.cpp (modified)
	* src/Actions/ManipulateAtomsProcess.hpp (modified)
	* src/Descriptors/AtomDescriptor.hpp (modified)
	* src/Descriptors/DescriptorBase.hpp (added)
	* src/Descriptors/DescriptorBase_impl.hpp (added)
	* src/Descriptors/MoleculeDescriptor.hpp (modified)
	* src/Descriptors/SelectiveIterator.hpp (added)
	* src/Descriptors/SelectiveIterator_impl.hpp (added)
	* src/Makefile.am (modified)
	* src/World.cpp (modified)
	* src/World.hpp (modified)
	* src/WorldIterators.cpp (deleted)
	* src/helpers.hpp (modified)
	* src/unittests/AtomDescriptorTest.cpp (modified)
	* src/unittests/Makefile.am (modified)
	* src/unittests/atomsCalculationTest.cpp (modified)
	* src/unittests/manipulateAtomsTest.cpp (modified)

	Added a generic Iterator that can be used to iterate only over ...


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 ...


Fri, 19 Feb 2010 14:31:56 GMT Tillmann Crueger <crueger@…> [b54ac8]
	* src/Actions/AtomsCalculation.hpp (added)
	* src/Actions/AtomsCalculation_impl.hpp (added)
	* src/Actions/Calculation.hpp (modified)
	* src/Actions/Calculation_impl.hpp (modified)
	* src/World.hpp (modified)
	* src/World_calculations.hpp (added)
	* src/unittests/Makefile.am (modified)
	* src/unittests/atomsCalculationTest.cpp (added)
	* src/unittests/atomsCalculationTest.hpp (added)
	* src/unittests/manipulateAtomsTest.cpp (modified)

	Added templates that allow arbitrary calculations on atoms to be ...