#
# ChangeLog for /
#
# Generated by Trac 1.4.4
# Jan 18, 2025, 1:30:45 PM

Mon, 31 Oct 2011 11:49:19 GMT Frederik Heber <heber@…> [e65878]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.def (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/analysis_correlation.hpp (modified)

	Selection is now done inside DipoleAngularCorrelation.

	- as ...


Mon, 31 Oct 2011 11:48:46 GMT Frederik Heber <heber@…> [505d05]
	* src/Analysis/analysis_correlation.cpp (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0000.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0001.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0002.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0003.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0004.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0005.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0006.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0007.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0008.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0009.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0010.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0011.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0012.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0013.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0014.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0015.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0016.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0017.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0018.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0019.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0020.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0021.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0022.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0023.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0024.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0025.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0026.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0027.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0028.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0029.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0030.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0031.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0032.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0033.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0034.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0035.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified)

	DipoleAngularCorrelation: output now contains name _and position_ of ...


Mon, 31 Oct 2011 11:48:46 GMT Frederik Heber <heber@…> [72105a]
	* src/Analysis/analysis_correlation.cpp (modified)

	Verbosity fix: DipoleAngularCorrelation() - info given when ...


Mon, 31 Oct 2011 11:48:45 GMT Frederik Heber <heber@…> [99b87a]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/analysis_correlation.hpp (modified)

	DipoleAngularCorrelation() can be told not to reset time to old ...


Mon, 31 Oct 2011 11:48:38 GMT Frederik Heber <heber@…> [a860a1]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0000.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0001.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0002.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0003.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0004.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0005.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0006.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0007.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0008.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0009.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0010.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0011.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0012.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0013.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0014.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0015.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0016.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0017.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0018.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0019.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0020.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0021.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0022.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0023.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0024.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0025.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0026.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0027.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0028.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0029.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0030.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0031.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0032.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0033.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0034.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.0035.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.dat (deleted)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0000.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0001.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0002.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0003.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0004.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0005.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0006.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0007.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0008.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0009.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0010.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0011.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0012.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0013.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0014.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0015.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0016.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0017.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0018.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0019.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0020.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0021.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0022.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0023.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0024.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0025.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0026.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0027.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0028.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0029.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0030.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0031.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0032.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0033.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0034.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.0035.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified)

	TESTFIX: Regression test Analysis/DipoleAngularCorrelation now also ...


Thu, 27 Oct 2011 16:46:20 GMT Frederik Heber <heber@…> [a2b0ce]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)

	FIX: Filenames are appended with step with fixed width of 4 digits, ...


Thu, 27 Oct 2011 16:45:47 GMT Frederik Heber <heber@…> [cda81d]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/analysis_correlation.hpp (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified)

	DipoleAngularCorrelation is now calculated per time step not over all ...


Thu, 27 Oct 2011 11:07:20 GMT Frederik Heber <heber@…> [9e1709]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)

	AnalysisDipoleAngularCorrelationAction now calculates zero ...


Thu, 27 Oct 2011 11:07:20 GMT Frederik Heber <heber@…> [bef3b9]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)

	Restructured code in ...


Thu, 27 Oct 2011 11:06:42 GMT Frederik Heber <heber@…> [325687]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/analysis_correlation.hpp (modified)

	DipoleAngularCorrelation() - External zero orientation vector may be ...


Tue, 25 Oct 2011 15:33:14 GMT Frederik Heber <heber@…> [0a7fad]
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/analysis_correlation.hpp (modified)

	Refactored part of code in DipoleAngularCorrelation into new method ...


Tue, 25 Oct 2011 15:33:14 GMT Frederik Heber <heber@…> [1cc661]
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/analysis_correlation.hpp (modified)

	Refactored part of DipoleAngularCorrelation into method ...


Tue, 25 Oct 2011 15:33:14 GMT Frederik Heber <heber@…> [be0c61]
	* src/Analysis/analysis_correlation.cpp (modified)

	FIX: DipoleAngularCorrelation() - ZeroVector is now map over atoms, ...


Tue, 25 Oct 2011 15:31:54 GMT Frederik Heber <heber@…> [4b8630]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/analysis_correlation.hpp (modified)
	* src/World.cpp (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (modified)

	World::setTime() now updates bond structure of system and related ...


Tue, 25 Oct 2011 15:28:27 GMT Frederik Heber <heber@…> [4fc828]
	* src/Analysis/analysis_correlation.cpp (modified)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.dat (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb (added)
	* tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at (added)
	* tests/regression/Analysis/testsuite-analysis.at (modified)
	* tests/regression/Makefile.am (modified)

	DipoleAngularCorrelation working with multi-timestep PDBs with CONECT ...


Tue, 25 Oct 2011 15:28:27 GMT Frederik Heber <heber@…> [df8759]
	* tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat (moved)
	* tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat (moved)
	* tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz (moved)
	* tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (moved)
	* tests/regression/Analysis/DipoleCorrelation-Empty/post/emptybox_histogram.dat (moved)
	* tests/regression/Analysis/DipoleCorrelation-Empty/post/hydrogenbox_histogram.dat (moved)
	* tests/regression/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at (moved)
	* tests/regression/Analysis/testsuite-analysis.at (modified)
	* tests/regression/Makefile.am (modified)

	Renamed test dirs Analysis/AngularDipoleCorrelation-... ...


Tue, 25 Oct 2011 15:28:06 GMT Frederik Heber <heber@…> [208237b]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.def (modified)
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.hpp (modified)
	* src/Actions/AnalysisAction/DipoleCorrelationAction.cpp (added)
	* src/Actions/AnalysisAction/DipoleCorrelationAction.def (added)
	* src/Actions/AnalysisAction/DipoleCorrelationAction.hpp (added)
	* src/Actions/Makefile.am (modified)
	* src/Analysis/analysis_correlation.cpp (modified)
	* src/Analysis/analysis_correlation.hpp (modified)

	Renamed DipoleAngularCorrelation(Action) -> DipoleCorrelation(Action) ...


Tue, 25 Oct 2011 09:48:21 GMT Frederik Heber <heber@…> [5fd0f4]
	* configure.ac (modified)

	Set version to 1.1.5

	- Molecuilder library is now 5:1:0.

	- ...


Tue, 25 Oct 2011 09:47:01 GMT Frederik Heber <heber@…> [f94953]
	* tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at (modified)

	DISTCHECKFIX: regression test Fragmentations/Joining required ...


Thu, 20 Oct 2011 22:42:16 GMT Frederik Heber <heber@…> [360c8b]
	* configure.ac (modified)
	* src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/LoadAction.cpp (modified)
	* src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified)
	* src/Actions/ParserAction/SetMpqcParametersAction.cpp (modified)
	* src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified)
	* src/Parser/FormatParser.hpp (modified)
	* src/Parser/FormatParserInterface.hpp (added)
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/FormatParserStorage.hpp (modified)
	* src/Parser/FormatParserTrait.hpp (added)
	* src/Parser/FormatParserTrait_specializations_header.hpp (added)
	* src/Parser/FormatParser_Parameters.cpp (added)
	* src/Parser/FormatParser_Parameters.hpp (modified)
	* src/Parser/FormatParser_common.cpp (moved)
	* src/Parser/FormatParser_common.hpp (added)
	* src/Parser/FormatParser_specializations_header.hpp (added)
	* src/Parser/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (modified)
	* src/Parser/MpqcParser_Parameters.hpp (modified)
	* src/Parser/Parameters/ContinuousParameter.hpp (added)
	* src/Parser/Parameters/ContinuousParameter_impl.hpp (added)
	* src/Parser/Parameters/ContinuousValue.hpp (added)
	* src/Parser/Parameters/ContinuousValue_impl.hpp (added)
	* src/Parser/Parameters/DiscreteParameter.hpp (added)
	* src/Parser/Parameters/DiscreteParameter_impl.hpp (added)
	* src/Parser/Parameters/DiscreteValue.hpp (added)
	* src/Parser/Parameters/DiscreteValue_impl.hpp (added)
	* src/Parser/Parameters/Parameter.hpp (added)
	* src/Parser/Parameters/ParameterStorage.cpp (added)
	* src/Parser/Parameters/ParameterStorage.hpp (added)
	* src/Parser/Parameters/StringParameter.cpp (added)
	* src/Parser/Parameters/StringParameter.hpp (added)
	* src/Parser/Parameters/ValueInterface.hpp (added)
	* src/Parser/Parameters/unittests/ContinuousParameterUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/ContinuousParameterUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/ContinuousValueUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/ContinuousValueUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/DiscreteParameterUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/DiscreteParameterUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/DiscreteValueUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/DiscreteValueUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/Makefile.am (added)
	* src/Parser/Parameters/unittests/ParameterStorageUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/ParameterStorageUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/StringParameterUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/StringParameterUnitTest.hpp (added)
	* src/Parser/ParserTypes.cpp (added)
	* src/Parser/ParserTypes.def (added)
	* src/Parser/ParserTypes.hpp (added)
	* src/Parser/ParserTypes.undef (added)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser.hpp (modified)
	* src/Parser/PdbAtomInfoContainer.hpp (modified)
	* src/Parser/PdbParser.cpp (modified)
	* src/Parser/PdbParser.hpp (modified)
	* src/Parser/Psi3Parser.cpp (added)
	* src/Parser/Psi3Parser.hpp (added)
	* src/Parser/Psi3Parser_Parameters.cpp (added)
	* src/Parser/Psi3Parser_Parameters.hpp (added)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/TremoloParser.hpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Parser/XyzParser.hpp (modified)
	* src/Parser/unittests/Makefile.am (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.hpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.hpp (modified)
	* src/Parser/unittests/ParserPsi3UnitTest.cpp (added)
	* src/Parser/unittests/ParserPsi3UnitTest.hpp (added)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.hpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.cpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.hpp (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/moleculelist.cpp (modified)
	* src/unittests/BoxUnitTest.cpp (modified)
	* src/unittests/FormulaUnitTest.cpp (modified)
	* tests/regression/Makefile.am (modified)
	* tests/regression/Parser/Psi3/post/empty.psi (added)
	* tests/regression/Parser/Psi3/post/test.psi (added)
	* tests/regression/Parser/Psi3/pre/empty.psi (added)
	* tests/regression/Parser/Psi3/pre/test.xyz (added)
	* tests/regression/Parser/Psi3/pre/testrhf.psi (added)
	* tests/regression/Parser/Psi3/pre/testrohf.psi (added)
	* tests/regression/Parser/Psi3/pre/testtwocon.psi (added)
	* tests/regression/Parser/Psi3/pre/testuhf.psi (added)
	* tests/regression/Parser/Psi3/testsuite-parser-psi3-empty.at (added)
	* tests/regression/Parser/Psi3/testsuite-parser-psi3-load.at (added)
	* tests/regression/Parser/Psi3/testsuite-parser-psi3-save.at (added)
	* tests/regression/Parser/testsuite-parser.at (modified)

	Merge branch 'Adding_Psi3Parser' into stable

	Conflicts:
	        ...


Thu, 20 Oct 2011 21:29:24 GMT Frederik Heber <heber@…> [fa9d1d]
	* src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified)
	* src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified)

	FIX: CreateAdjacencyAction now uses BondGraph::CreateAdjacency.


Thu, 20 Oct 2011 13:20:09 GMT Frederik Heber <heber@…> [539f32]
	* src/Graph/BondGraph.cpp (modified)

	Enhanced BondGraph::CreateAdjacency() a bit.


Thu, 20 Oct 2011 13:20:03 GMT Frederik Heber <heber@…> [9317be]
	* src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/MoleculeAction/BondFileAction.cpp (modified)
	* src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Analysis/unittests/AnalysisBondsUnitTest.cpp (modified)
	* src/Analysis/unittests/CountBondsUnitTest.cpp (modified)
	* src/Graph/unittests/BondGraphUnitTest.cpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_fragmentation.cpp (modified)

	Replaced molecule::atomVector by World::AtomComposite everywhere.


Thu, 20 Oct 2011 12:39:01 GMT Frederik Heber <heber@…> [025048]
	* src/Box.cpp (modified)
	* src/Box.hpp (modified)

	Enhanced Box::periodicDistanceSquared() by an internal_explode().

	- ...


Thu, 20 Oct 2011 08:49:51 GMT Frederik Heber <heber@…> [93d78e8]
	* tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified)
	* tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified)
	* tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified)
	* tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified)
	* tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified)

	TEST: Added missing atom keyword to regression tests on selection of ...


Thu, 20 Oct 2011 08:21:40 GMT Frederik Heber <heber@…> [a8b9136]
	* tests/Fragmentations/testsuite.at (modified)

	Merge branch 'Fix_Test-Fragmentation_Header' into stable


Thu, 20 Oct 2011 08:20:53 GMT Frederik Heber <heber@…> [6a5108]
	* tests/Fragmentations/testsuite.at (modified)

	FIX: Header name of Fragmentations test was wrong.


Thu, 20 Oct 2011 07:04:50 GMT Frederik Heber <heber@…> [9c27b0]
	* configure.ac (modified)
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.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/CommandAction/BondLengthTableAction.cpp (modified)
	* src/Actions/CommandAction/BondLengthTableAction.def (modified)
	* src/Actions/CommandAction/ElementDbAction.cpp (modified)
	* src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified)
	* src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified)
	* src/Actions/ValueStorage.cpp (modified)
	* src/Analysis/Makefile.am (added)
	* src/Analysis/analysis_bonds.cpp (moved)
	* src/Analysis/analysis_bonds.hpp (moved)
	* src/Analysis/analysis_correlation.cpp (moved)
	* src/Analysis/analysis_correlation.hpp (moved)
	* src/Analysis/unittests/AnalysisBondsUnitTest.cpp (moved)
	* src/Analysis/unittests/AnalysisBondsUnitTest.hpp (moved)
	* src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp (moved)
	* src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.hpp (moved)
	* src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (moved)
	* src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp (moved)
	* src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (moved)
	* src/Analysis/unittests/AnalysisPairCorrelationUnitTest.hpp (moved)
	* src/Analysis/unittests/CountBondsUnitTest.cpp (moved)
	* src/Analysis/unittests/CountBondsUnitTest.hpp (moved)
	* src/Analysis/unittests/Makefile.am (added)
	* src/AtomicInfo.cpp (modified)
	* src/Bond/bond.cpp (modified)
	* src/Descriptors/AtomTypeDescriptor.cpp (modified)
	* src/Dynamics/LinearInterpolationBetweenSteps.hpp (modified)
	* src/Dynamics/MinimiseConstrainedPotential.cpp (modified)
	* src/Dynamics/VerletForceIntegration.hpp (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/unittests/ElementUnitTest.cpp (moved)
	* src/Element/unittests/ElementUnitTest.hpp (moved)
	* src/Element/unittests/Makefile.am (added)
	* src/Element/unittests/PeriodentafelUnitTest.cpp (moved)
	* src/Element/unittests/PeriodentafelUnitTest.hpp (moved)
	* src/Element/valence.db (moved)
	* src/Formula.cpp (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 (moved)
	* src/Fragmentation/datacreator.cpp (moved)
	* src/Fragmentation/datacreator.hpp (moved)
	* src/Fragmentation/defs.hpp (added)
	* src/Fragmentation/helpers.cpp (added)
	* src/Fragmentation/helpers.hpp (added)
	* src/Fragmentation/joiner.cpp (moved)
	* src/Fragmentation/unittests/KeySetsContainerUnitTest.cpp (added)
	* src/Fragmentation/unittests/KeySetsContainerUnitTest.hpp (added)
	* src/Fragmentation/unittests/Makefile.am (added)
	* src/Fragmentation/unittests/MatrixContainerUnitTest.cpp (added)
	* src/Fragmentation/unittests/MatrixContainerUnitTest.hpp (added)
	* src/Graph/BondGraph.cpp (modified)
	* src/Graph/BondGraph.hpp (modified)
	* src/Graph/CyclicStructureAnalysis.cpp (modified)
	* src/Graph/unittests/BondGraphUnitTest.cpp (moved)
	* src/Graph/unittests/BondGraphUnitTest.hpp (moved)
	* src/Graph/unittests/Makefile.am (added)
	* src/Helpers/Makefile.am (added)
	* src/Helpers/defs.hpp (modified)
	* src/Helpers/helpers.hpp (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/PointCloudAdaptor.hpp (modified)
	* src/RandomNumbers/unittests/Makefile.am (modified)
	* src/Tesselation/BoundaryLineSet.cpp (moved)
	* src/Tesselation/BoundaryLineSet.hpp (moved)
	* src/Tesselation/BoundaryMaps.hpp (moved)
	* src/Tesselation/BoundaryPointSet.cpp (moved)
	* src/Tesselation/BoundaryPointSet.hpp (moved)
	* src/Tesselation/BoundaryPolygonSet.cpp (moved)
	* src/Tesselation/BoundaryPolygonSet.hpp (moved)
	* src/Tesselation/BoundaryTriangleSet.cpp (moved)
	* src/Tesselation/BoundaryTriangleSet.hpp (moved)
	* src/Tesselation/CandidateForTesselation.cpp (moved)
	* src/Tesselation/CandidateForTesselation.hpp (moved)
	* src/Tesselation/TesselPoint.cpp (moved)
	* src/Tesselation/TesselPoint.hpp (moved)
	* src/Tesselation/boundary.cpp (moved)
	* src/Tesselation/boundary.hpp (moved)
	* src/Tesselation/ellipsoid.cpp (moved)
	* src/Tesselation/ellipsoid.hpp (moved)
	* src/Tesselation/tesselation.cpp (moved)
	* src/Tesselation/tesselation.hpp (moved)
	* src/Tesselation/tesselationhelpers.cpp (moved)
	* src/Tesselation/tesselationhelpers.hpp (moved)
	* src/Tesselation/triangleintersectionlist.cpp (moved)
	* src/Tesselation/triangleintersectionlist.hpp (moved)
	* src/Tesselation/unittests/Makefile.am (added)
	* src/Tesselation/unittests/TesselationUnitTest.cpp (moved)
	* src/Tesselation/unittests/TesselationUnitTest.hpp (moved)
	* src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp (moved)
	* src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp (moved)
	* src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp (moved)
	* src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.hpp (moved)
	* 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.hpp (modified)
	* src/atom_atominfo.cpp (modified)
	* src/atom_bondedparticle.cpp (modified)
	* src/builder_init.cpp (modified)
	* src/config.cpp (modified)
	* src/linkedcell.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/parser.cpp (deleted)
	* src/parser.hpp (deleted)
	* src/unittests/LinkedCellUnitTest.cpp (modified)
	* src/unittests/ListOfBondsUnitTest.cpp (modified)
	* src/unittests/Makefile.am (modified)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinMeanMaxTotalForce-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaSimTime-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Forces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Makefile (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinMeanMaxTotalForce-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/energy-forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragmentForces-Factors.dat (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragmentKeySets.dat (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order1.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order1.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order2.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order2.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.speed (added)
	* tests/Fragmentations/Analyzing/heptan/testsuite-analyzing-heptan.at (added)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order5.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order6.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/pre/benzene.xyz (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/pre/cholesterol.xyz (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order5.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order6.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/pre/cycloheptane.xyz (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/pre/glucose.xyz (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/pre/heptan.xyz (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order5.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order6.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/pre/isoleucine.xyz (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/pre/neohexane.xyz (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at (moved)
	* tests/Fragmentations/Fragmenting/proline/pre/proline.xyz (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order1.at (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order2.at (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order3.at (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order4.at (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order5.at (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order6.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/pre/putrescine.xyz (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/pre/tartaric_acid.xyz (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at (moved)
	* tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order1.energy.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order1.forces.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order2.energy.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order2.forces.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order3.energy.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order3.forces.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order4.energy.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order4.forces.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragmentForces-Factors.dat (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragmentKeySets.dat (added)
	* tests/Fragmentations/Joining/heptan/pre/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at (added)
	* tests/Fragmentations/Makefile.am (modified)
	* tests/Fragmentations/analyzer.in (added)
	* tests/Fragmentations/joiner.in (added)
	* tests/Fragmentations/testsuite.at (modified)
	* tests/Makefile.am (modified)
	* tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified)

	Merge branch 'MatrixContainer_Serialization_rewrite' into stable


Tue, 18 Oct 2011 15:48:58 GMT Frederik Heber <heber@…> [b1ac7a]
	* src/Actions/CommandAction/BondLengthTableAction.cpp (modified)
	* src/Actions/CommandAction/BondLengthTableAction.def (modified)
	* tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified)

	Added Undo/Redo capabilities to BondLengthTableAction.

	- thanks to ...


Tue, 18 Oct 2011 15:48:58 GMT Frederik Heber <heber@…> [829761]
	* src/Graph/BondGraph.cpp (modified)
	* src/Graph/BondGraph.hpp (modified)

	New function BondGraph::CleanupBondLengthTable().

	- allows for ...


Tue, 18 Oct 2011 15:48:58 GMT Frederik Heber <heber@…> [1ac24b]
	* src/Graph/unittests/BondGraphUnitTest.cpp (modified)
	* src/Graph/unittests/BondGraphUnitTest.hpp (modified)

	Added unit test function SerializationTest to BondGraphUnitTest.


Tue, 18 Oct 2011 15:48:58 GMT Frederik Heber <heber@…> [f007a1]
	* src/Graph/BondGraph.cpp (modified)
	* src/Graph/BondGraph.hpp (modified)

	Added serialization capability to class BondGraph.

	- note that we ...


Tue, 18 Oct 2011 15:48:58 GMT Frederik Heber <heber@…> [9b6663]
	* src/Graph/BondGraph.cpp (modified)
	* src/Graph/BondGraph.hpp (modified)
	* src/Graph/unittests/BondGraphUnitTest.cpp (modified)
	* src/Graph/unittests/BondGraphUnitTest.hpp (modified)

	Added operator==() to BondGraph.

	- also added new unit test ...


Tue, 18 Oct 2011 15:48:57 GMT Frederik Heber <heber@…> [2d5fee]
	* src/Fragmentation/unittests/KeySetsContainerUnitTest.cpp (modified)
	* src/Fragmentation/unittests/MatrixContainerUnitTest.cpp (modified)

	Added unit test functions SerializationTest for KeySetsContainer and ...


Tue, 18 Oct 2011 15:42:54 GMT Frederik Heber <heber@…> [942906]
	* configure.ac (modified)
	* src/Fragmentation/KeySetsContainer.hpp (modified)
	* src/Fragmentation/MatrixContainer.hpp (modified)

	Added serialize() template functions to MatrixContainer and ...


Tue, 18 Oct 2011 08:32:28 GMT Frederik Heber <heber@…> [752bb4]
	* src/Parser/Psi3Parser.cpp (modified)
	* tests/regression/Makefile.am (modified)
	* tests/regression/Parser/Psi3/post/empty.psi (added)
	* tests/regression/Parser/Psi3/post/test.psi (added)
	* tests/regression/Parser/Psi3/pre/empty.psi (added)
	* tests/regression/Parser/Psi3/pre/test.xyz (added)
	* tests/regression/Parser/Psi3/pre/testrhf.psi (added)
	* tests/regression/Parser/Psi3/pre/testrohf.psi (added)
	* tests/regression/Parser/Psi3/pre/testtwocon.psi (added)
	* tests/regression/Parser/Psi3/pre/testuhf.psi (added)
	* tests/regression/Parser/Psi3/testsuite-parser-psi3-empty.at (added)
	* tests/regression/Parser/Psi3/testsuite-parser-psi3-load.at (added)
	* tests/regression/Parser/Psi3/testsuite-parser-psi3-save.at (added)
	* tests/regression/Parser/testsuite-parser.at (modified)

	Added regression test Parser/Psi3.

	- this is heavily inspired from ...


Tue, 18 Oct 2011 08:23:11 GMT Frederik Heber <heber@…> [d640ea]
	* src/Parser/Psi3Parser.cpp (modified)
	* src/Parser/unittests/ParserPsi3UnitTest.cpp (modified)

	Implemented Psi3Parser::save().

	- also we now have working unit ...


Tue, 18 Oct 2011 08:23:11 GMT Frederik Heber <heber@…> [9011c1]
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)

	Added atom::OutputPsi3Line() to output a Psi3 conforming geometry
	line.


Tue, 18 Oct 2011 08:22:49 GMT Frederik Heber <heber@…> [120a86]
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)

	TESTFIX: Added check whether streams are empty to ...


Tue, 18 Oct 2011 08:07:56 GMT Frederik Heber <heber@…> [1b145f]
	* src/Fragmentation/KeySetsContainer.cpp (modified)
	* src/Fragmentation/KeySetsContainer.hpp (modified)
	* src/Fragmentation/MatrixContainer.cpp (modified)
	* src/Fragmentation/MatrixContainer.hpp (modified)
	* src/Fragmentation/unittests/KeySetsContainerUnitTest.cpp (modified)
	* src/Fragmentation/unittests/KeySetsContainerUnitTest.hpp (modified)
	* src/Fragmentation/unittests/Makefile.am (modified)
	* src/Fragmentation/unittests/MatrixContainerUnitTest.cpp (modified)
	* src/Fragmentation/unittests/MatrixContainerUnitTest.hpp (modified)

	Added operator==() to KeySetsContainer and MatrixContainer.

	- also ...


Tue, 18 Oct 2011 08:07:37 GMT Frederik Heber <heber@…> [9758f7]
	* src/Fragmentation/EnergyMatrix.cpp (modified)
	* src/Fragmentation/ForceMatrix.cpp (modified)
	* src/Fragmentation/HessianMatrix.cpp (modified)
	* src/Fragmentation/KeySetsContainer.cpp (modified)
	* src/Fragmentation/KeySetsContainer.hpp (modified)
	* src/Fragmentation/MatrixContainer.cpp (modified)
	* src/Fragmentation/MatrixContainer.hpp (modified)

	Removed C arrays in KeySetsContainer and MatrixContainer.

	- ...


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 16:56:37 GMT Frederik Heber <heber@…> [c17091]
	* src/Parser/Psi3Parser_Parameters.cpp (modified)
	* src/Parser/Psi3Parser_Parameters.hpp (modified)

	Added convenience function Psi3Parser_Parameters::getReferenceName().


Mon, 17 Oct 2011 16:56:37 GMT Frederik Heber <heber@…> [a67cf0]
	* src/Parser/Psi3Parser_Parameters.cpp (modified)
	* src/Parser/Psi3Parser_Parameters.hpp (modified)
	* src/Parser/unittests/ParserPsi3UnitTest.cpp (modified)

	Renamed Psi3Parser_Parameters::multipParam to ::multiplicityParam.


Mon, 17 Oct 2011 16:56:37 GMT Frederik Heber <heber@…> [032f31]
	* src/Parser/Psi3Parser.cpp (modified)
	* src/Parser/unittests/ParserPsi3UnitTest.cpp (modified)

	Implemented Psi3Parser::load().

	- also we now have working unit ...


Mon, 17 Oct 2011 16:56:37 GMT Frederik Heber <heber@…> [7f570c]
	* configure.ac (modified)
	* src/Parser/FormatParser_Parameters.cpp (modified)
	* src/Parser/FormatParser_Parameters.hpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (modified)
	* src/Parser/MpqcParser_Parameters.hpp (modified)
	* src/Parser/Psi3Parser_Parameters.cpp (modified)
	* src/Parser/Psi3Parser_Parameters.hpp (modified)

	Moved operator<<() and operator>>() from Mpqc/Psi3Parser_Parameters ...


Mon, 17 Oct 2011 16:56:37 GMT Frederik Heber <heber@…> [f758dd]
	* src/Parser/unittests/ParserPsi3UnitTest.cpp (modified)

	ParserPsi3UnitTest::ParameterSetterTest() is working.


Mon, 17 Oct 2011 16:56:37 GMT Frederik Heber <heber@…> [154a45]
	* src/Parser/unittests/ParserPsi3UnitTest.cpp (modified)
	* src/Parser/unittests/ParserPsi3UnitTest.hpp (modified)

	ParserPsi3UnitTest::ParameterCloneTest() is working.


Mon, 17 Oct 2011 16:56:36 GMT Frederik Heber <heber@…> [1bef07]
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/Makefile.am (modified)
	* src/Parser/ParserTypes.def (modified)
	* src/Parser/Psi3Parser.cpp (added)
	* src/Parser/Psi3Parser.hpp (added)
	* src/Parser/Psi3Parser_Parameters.cpp (added)
	* src/Parser/Psi3Parser_Parameters.hpp (added)
	* src/Parser/unittests/Makefile.am (modified)
	* src/Parser/unittests/ParserPsi3UnitTest.cpp (added)
	* src/Parser/unittests/ParserPsi3UnitTest.hpp (added)

	Added first working version of a Psi3Parser.

	- is so far mostly ...


Mon, 17 Oct 2011 16:56:36 GMT Frederik Heber <heber@…> [ee50c1]
	* src/Parser/FormatParser_Parameters.cpp (added)
	* src/Parser/FormatParser_Parameters.hpp (modified)
	* src/Parser/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/MpqcParser_Parameters.cpp (modified)
	* src/Parser/MpqcParser_Parameters.hpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (modified)

	Complete rewrite of MpqcParser_Parameters to incorporate new ...


Mon, 17 Oct 2011 16:56:31 GMT Frederik Heber <heber@…> [89a67f]
	* src/Parser/Parameters/StringParameter.cpp (added)
	* src/Parser/Parameters/StringParameter.hpp (added)
	* src/Parser/Parameters/unittests/Makefile.am (modified)
	* src/Parser/Parameters/unittests/StringParameterUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/StringParameterUnitTest.hpp (added)

	Added StringParameter as ContinuousParameter<string> as string do not ...


Mon, 17 Oct 2011 16:52:28 GMT Frederik Heber <heber@…> [c0da07]
	* src/Parser/Parameters/ContinuousParameter.hpp (modified)
	* src/Parser/Parameters/ContinuousParameter_impl.hpp (modified)
	* src/Parser/Parameters/DiscreteParameter.hpp (modified)
	* src/Parser/Parameters/DiscreteParameter_impl.hpp (modified)

	Added constructor that set value to ContinuousParameter and ...


Mon, 17 Oct 2011 16:52:28 GMT Frederik Heber <heber@…> [ec0acc]
	* src/Parser/Parameters/ParameterStorage.cpp (added)
	* src/Parser/Parameters/ParameterStorage.hpp (added)
	* src/Parser/Parameters/unittests/Makefile.am (modified)
	* src/Parser/Parameters/unittests/ParameterStorageUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/ParameterStorageUnitTest.hpp (added)

	Added ParameterStorage which is a Registry for Parameter instances.
 ...


Mon, 17 Oct 2011 16:52:28 GMT Frederik Heber <heber@…> [6b5228]
	* src/Parser/Parameters/ContinuousParameter.hpp (modified)
	* src/Parser/Parameters/ContinuousParameter_impl.hpp (modified)
	* src/Parser/Parameters/DiscreteParameter.hpp (modified)
	* src/Parser/Parameters/DiscreteParameter_impl.hpp (modified)
	* src/Parser/Parameters/unittests/ContinuousParameterUnitTest.cpp (modified)
	* src/Parser/Parameters/unittests/ContinuousParameterUnitTest.hpp (modified)
	* src/Parser/Parameters/unittests/DiscreteParameterUnitTest.cpp (modified)
	* src/Parser/Parameters/unittests/DiscreteParameterUnitTest.hpp (modified)

	Added operator==() to Continuous- and DiscreteParameter classes.

	- ...


Mon, 17 Oct 2011 16:52:27 GMT Frederik Heber <heber@…> [39fa96]
	* src/Parser/Parameters/ContinuousParameter.hpp (modified)
	* src/Parser/Parameters/ContinuousParameter_impl.hpp (modified)
	* src/Parser/Parameters/DiscreteParameter.hpp (modified)
	* src/Parser/Parameters/DiscreteParameter_impl.hpp (modified)
	* src/Parser/Parameters/Parameter.hpp (modified)
	* src/Parser/Parameters/unittests/ContinuousParameterUnitTest.cpp (modified)
	* src/Parser/Parameters/unittests/DiscreteParameterUnitTest.cpp (modified)

	Added variable name and function getName() to interface Parameter.
 ...


Mon, 17 Oct 2011 16:52:20 GMT Frederik Heber <heber@…> [c4afd1]
	* src/Parser/Parameters/ContinuousParameter.hpp (added)
	* src/Parser/Parameters/ContinuousParameter_impl.hpp (added)
	* src/Parser/Parameters/DiscreteParameter.hpp (added)
	* src/Parser/Parameters/DiscreteParameter_impl.hpp (added)
	* src/Parser/Parameters/Parameter.hpp (added)
	* src/Parser/Parameters/unittests/ContinuousParameterUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/ContinuousParameterUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/DiscreteParameterUnitTest.cpp (added)
	* src/Parser/Parameters/unittests/DiscreteParameterUnitTest.hpp (added)
	* src/Parser/Parameters/unittests/Makefile.am (modified)

	Added Continuous- and DiscreteParameter classes.

	- new interface ...


Mon, 17 Oct 2011 16:18:56 GMT Frederik Heber <heber@…> [5f61dde]
	* src/Fragmentation/parser.cpp (modified)
	* src/Fragmentation/parser.hpp (modified)

	Removed usage of namespace std in module parser.[ch]pp.


Mon, 17 Oct 2011 16:18:56 GMT Frederik Heber <heber@…> [3613a2]
	* src/Element/periodentafel.cpp (modified)

	FIX: periodentafel::LoadPeriodentafel() did not load color db from
	path.


Mon, 17 Oct 2011 16:18:55 GMT Frederik Heber <heber@…> [4ae823]
	* src/Element/periodentafel.cpp (modified)
	* src/Element/periodentafel.hpp (modified)
	* src/Element/unittests/PeriodentafelUnitTest.cpp (modified)
	* src/World.cpp (modified)

	periodentafel may or may not Load internal databases in its cstor.
 ...


Mon, 17 Oct 2011 16:18:55 GMT Frederik Heber <heber@…> [9d4ff35]
	* src/RandomNumbers/unittests/Makefile.am (modified)
	* src/unittests/Makefile.am (modified)

	Reduced library dependencies of RandomNumbers and BoxUnitTest.


Mon, 17 Oct 2011 16:18:55 GMT Frederik Heber <heber@…> [592be9]
	* src/Element/unittests/ElementUnitTest.cpp (moved)
	* src/Element/unittests/ElementUnitTest.hpp (moved)
	* src/Element/unittests/Makefile.am (added)
	* src/Element/unittests/PeriodentafelUnitTest.cpp (moved)
	* src/Element/unittests/PeriodentafelUnitTest.hpp (moved)
	* src/unittests/Makefile.am (modified)

	Moved unitests on Element... into subfolder src/Element/unittests.
 ...


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 ...


Mon, 17 Oct 2011 16:18:54 GMT Frederik Heber <heber@…> [2fadb6f]
	* src/Helpers/Makefile.am (added)
	* src/Makefile.am (modified)
	* src/UIElements/Makefile.am (modified)

	Helpers now reside in own convenience library.

	- this allows for ...


Mon, 17 Oct 2011 16:18:54 GMT Frederik Heber <heber@…> [dd9d69]
	* src/Helpers/defs.hpp (modified)
	* src/Helpers/helpers.hpp (modified)

	Prefixed double inclusion-preventing defines in header files in ...


Mon, 17 Oct 2011 16:18:42 GMT Frederik Heber <heber@…> [9b5a2c]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/PointCorrelationAction.cpp (modified)
	* src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified)
	* src/Analysis/Makefile.am (added)
	* src/Analysis/analysis_bonds.cpp (moved)
	* src/Analysis/analysis_bonds.hpp (moved)
	* src/Analysis/analysis_correlation.cpp (moved)
	* src/Analysis/analysis_correlation.hpp (moved)
	* src/Analysis/unittests/AnalysisBondsUnitTest.cpp (moved)
	* src/Analysis/unittests/AnalysisBondsUnitTest.hpp (moved)
	* src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp (moved)
	* src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.hpp (moved)
	* src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (moved)
	* src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp (moved)
	* src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (moved)
	* src/Analysis/unittests/AnalysisPairCorrelationUnitTest.hpp (moved)
	* src/Analysis/unittests/CountBondsUnitTest.cpp (moved)
	* src/Analysis/unittests/CountBondsUnitTest.hpp (moved)
	* src/Analysis/unittests/Makefile.am (added)
	* src/Makefile.am (modified)
	* src/UIElements/Makefile.am (modified)
	* src/unittests/Makefile.am (modified)

	Moved analysis modules into subfolder Analysis along with its unit ...


Mon, 17 Oct 2011 14:45:04 GMT Frederik Heber <heber@…> [498ddd]
	* src/Parser/Parameters/ContinuousValue.hpp (modified)
	* src/Parser/Parameters/ContinuousValue_impl.hpp (modified)
	* src/Parser/Parameters/DiscreteValue.hpp (modified)
	* src/Parser/Parameters/DiscreteValue_impl.hpp (modified)
	* src/Parser/Parameters/unittests/ContinuousValueUnitTest.cpp (modified)
	* src/Parser/Parameters/unittests/ContinuousValueUnitTest.hpp (modified)
	* src/Parser/Parameters/unittests/DiscreteValueUnitTest.cpp (modified)
	* src/Parser/Parameters/unittests/DiscreteValueUnitTest.hpp (modified)

	Added operator==() and operator!=() to Continuous- and DiscreteValue. ...


Mon, 17 Oct 2011 14:36:56 GMT Frederik Heber <heber@…> [84e752]
	* src/Parser/Makefile.am (modified)
	* src/Parser/Parameters/ContinuousValue.hpp (moved)
	* src/Parser/Parameters/ContinuousValue_impl.hpp (moved)
	* src/Parser/Parameters/DiscreteValue.hpp (moved)
	* src/Parser/Parameters/DiscreteValue_impl.hpp (moved)
	* src/Parser/Parameters/ValueInterface.hpp (moved)
	* src/Parser/Parameters/unittests/ContinuousValueUnitTest.cpp (moved)
	* src/Parser/Parameters/unittests/ContinuousValueUnitTest.hpp (moved)
	* src/Parser/Parameters/unittests/DiscreteValueUnitTest.cpp (moved)
	* src/Parser/Parameters/unittests/DiscreteValueUnitTest.hpp (moved)
	* src/Parser/Parameters/unittests/Makefile.am (added)
	* src/Parser/unittests/Makefile.am (modified)

	Moved Continuous- and DiscreteValue into subfolder Parameters.

	- ...


Mon, 17 Oct 2011 14:36:47 GMT Frederik Heber <heber@…> [a7d753]
	* src/Parser/ContinuousValue.hpp (added)
	* src/Parser/ContinuousValue_impl.hpp (added)
	* src/Parser/DiscreteValue.hpp (modified)
	* src/Parser/DiscreteValue_impl.hpp (modified)
	* src/Parser/ValueInterface.hpp (added)
	* src/Parser/unittests/ContinuousValueUnitTest.cpp (added)
	* src/Parser/unittests/ContinuousValueUnitTest.hpp (added)
	* src/Parser/unittests/DiscreteValueUnitTest.cpp (modified)
	* src/Parser/unittests/DiscreteValueUnitTest.hpp (modified)
	* src/Parser/unittests/Makefile.am (modified)

	Extended DiscreteValue to ContinuousValue and added ValueInterface ...


Mon, 17 Oct 2011 14:31:00 GMT Frederik Heber <heber@…> [3308b6]
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/unittests/BoxUnitTest.cpp (modified)
	* src/unittests/FormulaUnitTest.cpp (modified)

	FIX: 3 out of 4 unit tests have not been told to throw ...


Mon, 17 Oct 2011 14:30:55 GMT Frederik Heber <heber@…> [e09d67]
	* src/Parser/DiscreteValue.hpp (added)
	* src/Parser/DiscreteValue_impl.hpp (added)
	* src/Parser/unittests/DiscreteValueUnitTest.cpp (added)
	* src/Parser/unittests/DiscreteValueUnitTest.hpp (added)
	* src/Parser/unittests/Makefile.am (modified)

	Added class DiscreteValue that contains enums.

	- class has ...


Fri, 14 Oct 2011 15:15:32 GMT Frederik Heber <heber@…> [d3d6c6]
	* src/Parser/MpqcParser_Parameters.cpp (modified)

	Added templated InvertMap function to ease
	MpqcParser_Parameters::Init().


Fri, 14 Oct 2011 15:15:30 GMT Frederik Heber <heber@…> [765f16]
	* src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/LoadAction.cpp (modified)
	* src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified)
	* src/Actions/ParserAction/SetMpqcParametersAction.cpp (modified)
	* src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified)
	* src/Parser/FormatParser.hpp (modified)
	* src/Parser/FormatParserInterface.hpp (added)
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/FormatParserStorage.hpp (modified)
	* src/Parser/FormatParserTrait.hpp (added)
	* src/Parser/FormatParserTrait_specializations_header.hpp (added)
	* src/Parser/FormatParser_common.cpp (moved)
	* src/Parser/FormatParser_common.hpp (added)
	* src/Parser/FormatParser_specializations_header.hpp (added)
	* src/Parser/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/ParserTypes.cpp (added)
	* src/Parser/ParserTypes.def (added)
	* src/Parser/ParserTypes.hpp (modified)
	* src/Parser/ParserTypes.undef (added)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser.hpp (modified)
	* src/Parser/PdbAtomInfoContainer.hpp (modified)
	* src/Parser/PdbParser.cpp (modified)
	* src/Parser/PdbParser.hpp (modified)
	* src/Parser/TremoloParser.cpp (modified)
	* src/Parser/TremoloParser.hpp (modified)
	* src/Parser/XyzParser.cpp (modified)
	* src/Parser/XyzParser.hpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.cpp (modified)
	* src/Parser/unittests/ParserMpqcUnitTest.hpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPcpUnitTest.hpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.cpp (modified)
	* src/Parser/unittests/ParserPdbUnitTest.hpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.cpp (modified)
	* src/Parser/unittests/ParserTremoloUnitTest.hpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.cpp (modified)
	* src/Parser/unittests/ParserXyzUnitTest.hpp (modified)
	* src/moleculelist.cpp (modified)

	Huge Refactoring of FormatParserStorage and all FormatParser's.
 ...


Fri, 14 Oct 2011 15:12:06 GMT Frederik Heber <heber@…> [9a6b76e]
	* src/Parser/FormatParserStorage.hpp (modified)
	* src/Parser/ParserTypes.hpp (added)

	Refactored enumeration ParserTypes into extra module.


Fri, 14 Oct 2011 15:11:19 GMT Frederik Heber <heber@…> [ebb87c]
	* src/Actions/MoleculeAction/LoadAction.cpp (modified)

	FIX: Added check whether suffix belongs to well-defined parser type.


Fri, 14 Oct 2011 15:09:53 GMT Frederik Heber <heber@…> [6d0f058]
	* src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified)
	* src/Actions/ParserAction/SetMpqcParametersAction.cpp (modified)
	* src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified)
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/FormatParserStorage.hpp (modified)
	* src/moleculelist.cpp (modified)

	Removed all FormatParserStorage::get() and ::set().

	- we now call ...


Fri, 14 Oct 2011 15:09:46 GMT Frederik Heber <heber@…> [e114e3]
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/FormatParserStorage.hpp (modified)

	FormatParserStorage::add...() and ::get...() now use internally the ...


Fri, 14 Oct 2011 14:10:54 GMT Frederik Heber <heber@…> [db67ea]
	* src/Parser/FormatParserStorage.cpp (modified)
	* src/Parser/FormatParserStorage.hpp (modified)

	Added template getParser/setParser to FormatParserStorage.

	- ...


Fri, 14 Oct 2011 14:08:41 GMT Frederik Heber <heber@…> [629e43]
	* src/Graph/unittests/BondGraphUnitTest.cpp (moved)
	* src/Graph/unittests/BondGraphUnitTest.hpp (moved)
	* src/Graph/unittests/Makefile.am (added)
	* src/unittests/Makefile.am (modified)

	Moved unitests on BondGraph into subfolder src/Graph/unittests.

	- ...


Fri, 14 Oct 2011 12:10:02 GMT Frederik Heber <heber@…> [45f835]
	* src/Actions/WorldAction/RepeatBoxAction.cpp (modified)
	* src/Actions/WorldAction/RepeatBoxAction.def (modified)
	* tests/regression/Domain/RepeatBox/post/test-undo.xyz (added)
	* tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified)

	Added Undo/Redo capabilities to RepeatBoxAction.

	- adapted ...


Fri, 14 Oct 2011 12:09:30 GMT Frederik Heber <heber@…> [34fbb3]
	* src/Actions/MoleculeAction/CopyAction.cpp (modified)

	FIX: CopyAction did not simply use removeAtomsinMolecule().


Fri, 14 Oct 2011 10:48:21 GMT Frederik Heber <heber@…> [cbfb9a]
	* src/Actions/WorldAction/ScaleBoxAction.cpp (modified)
	* tests/regression/Domain/ScaleBox/post/test-undo.conf (added)
	* tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified)

	Added Undo/Redo capabilities to ScaleBoxAction.

	- adapted ...


Fri, 14 Oct 2011 10:46:54 GMT Frederik Heber <heber@…> [7b4a29]
	* src/Actions/WorldAction/ChangeBoxAction.cpp (modified)
	* src/Actions/WorldAction/ChangeBoxAction.def (modified)
	* tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified)

	Added Undo/Redo capabilities to ChangeBoxAction.

	- removed XFAIL ...


Fri, 14 Oct 2011 10:44:10 GMT Frederik Heber <heber@…> [de7d1d]
	* src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified)
	* src/Actions/WorldAction/CenterOnEdgeAction.def (modified)
	* tests/regression/Domain/CenterOnEdge/post/test-undo.conf (added)
	* tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified)

	Added Undo/Redo capabilities to CenterOnEdgeAction.

	- adapted ...


Fri, 14 Oct 2011 10:41:09 GMT Frederik Heber <heber@…> [23526c]
	* src/Actions/WorldAction/CenterInBoxAction.cpp (modified)
	* src/Actions/WorldAction/CenterInBoxAction.def (modified)
	* tests/regression/Domain/CenterInBox/post/test-undo.conf (added)
	* tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified)

	Added Undo/Redo capabilities to CenterInBoxAction.

	- adapted ...


Fri, 14 Oct 2011 10:37:32 GMT Frederik Heber <heber@…> [e670e4]
	* src/Actions/WorldAction/BoundInBoxAction.cpp (modified)
	* src/Actions/WorldAction/BoundInBoxAction.def (modified)
	* tests/regression/Domain/BoundInBox/post/test-undo.conf (added)
	* tests/regression/Domain/BoundInBox/post/test.conf (added)
	* tests/regression/Domain/BoundInBox/pre/test.conf (added)
	* tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at (added)
	* tests/regression/Domain/testsuite-domain.at (modified)
	* tests/regression/Makefile.am (modified)

	Added Undo/Redo capabilities to BoundInBoxAction.

	- also added ...


Fri, 14 Oct 2011 09:43:40 GMT Frederik Heber <heber@…> [9cd6bf]
	* src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified)
	* src/Actions/WorldAction/AddEmptyBoundaryAction.def (modified)
	* tests/regression/Domain/AddEmptyBoundary/post/test-undo.conf (added)
	* tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified)

	Added Undo/Redo capabilities to AddEmptyBoundaryAction.

	- adapted ...


Thu, 13 Oct 2011 19:00:47 GMT Frederik Heber <heber@…> [0b004b]
	* src/Tesselation/unittests/Makefile.am (added)
	* src/Tesselation/unittests/TesselationUnitTest.cpp (moved)
	* src/Tesselation/unittests/TesselationUnitTest.hpp (moved)
	* src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp (moved)
	* src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp (moved)
	* src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp (moved)
	* src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.hpp (moved)
	* src/unittests/Makefile.am (modified)

	Moved all unittests on Tesselation into subfolder ...


Thu, 13 Oct 2011 19:00:47 GMT Frederik Heber <heber@…> [d127c8]
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified)
	* 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/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified)
	* src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified)
	* src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified)
	* src/Makefile.am (modified)
	* src/PointCloudAdaptor.hpp (modified)
	* src/Tesselation/BoundaryLineSet.cpp (moved)
	* src/Tesselation/BoundaryLineSet.hpp (moved)
	* src/Tesselation/BoundaryMaps.hpp (moved)
	* src/Tesselation/BoundaryPointSet.cpp (moved)
	* src/Tesselation/BoundaryPointSet.hpp (moved)
	* src/Tesselation/BoundaryPolygonSet.cpp (moved)
	* src/Tesselation/BoundaryPolygonSet.hpp (moved)
	* src/Tesselation/BoundaryTriangleSet.cpp (moved)
	* src/Tesselation/BoundaryTriangleSet.hpp (moved)
	* src/Tesselation/CandidateForTesselation.cpp (moved)
	* src/Tesselation/CandidateForTesselation.hpp (moved)
	* src/Tesselation/TesselPoint.cpp (moved)
	* src/Tesselation/TesselPoint.hpp (moved)
	* src/Tesselation/boundary.cpp (moved)
	* src/Tesselation/boundary.hpp (moved)
	* src/Tesselation/ellipsoid.cpp (moved)
	* src/Tesselation/ellipsoid.hpp (moved)
	* src/Tesselation/tesselation.cpp (moved)
	* src/Tesselation/tesselation.hpp (moved)
	* src/Tesselation/tesselationhelpers.cpp (moved)
	* src/Tesselation/tesselationhelpers.hpp (moved)
	* src/Tesselation/triangleintersectionlist.cpp (moved)
	* src/Tesselation/triangleintersectionlist.hpp (moved)
	* src/analysis_correlation.cpp (modified)
	* src/atom.hpp (modified)
	* src/builder_init.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/molecule.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified)
	* src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified)
	* src/unittests/TesselationUnitTest.cpp (modified)
	* src/unittests/TesselationUnitTest.hpp (modified)
	* src/unittests/Tesselation_BoundaryTriangleUnitTest.cpp (modified)
	* src/unittests/Tesselation_BoundaryTriangleUnitTest.hpp (modified)
	* src/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified)
	* src/unittests/Tesselation_InsideOutsideUnitTest.hpp (modified)

	Moved modules related to Tesselation into own source subfolder.

	- ...


Thu, 13 Oct 2011 19:00:47 GMT Frederik Heber <heber@…> [feb7df]
	* src/Fragmentation/unittests/KeySetsContainerUnitTest.cpp (added)
	* src/Fragmentation/unittests/KeySetsContainerUnitTest.hpp (added)
	* src/Fragmentation/unittests/Makefile.am (added)
	* src/Fragmentation/unittests/MatrixContainerUnitTest.cpp (added)
	* src/Fragmentation/unittests/MatrixContainerUnitTest.hpp (added)
	* src/unittests/Makefile.am (modified)

	Added unittests to Fragmentation subfolder.

	- added empty tests for ...


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 ...


Thu, 13 Oct 2011 19:00:40 GMT Frederik Heber <heber@…> [878044]
	* configure.ac (modified)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinMeanMaxTotalForce-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/DeltaSimTime-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Forces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/Makefile (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/MinMeanMaxTotalForce-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.dat (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.pyx (added)
	* tests/Fragmentations/Analyzing/heptan/post/plots/energy-forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragmentForces-Factors.dat (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/BondFragmentKeySets.dat (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order1.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order1.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order2.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order2.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.energy.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.forces.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.energy.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.energyfragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.forcefragment.all (added)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.forces.all (moved)
	* tests/Fragmentations/Analyzing/heptan/pre/pcp.speed (moved)
	* tests/Fragmentations/Analyzing/heptan/testsuite-analyzing-heptan.at (added)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at (moved)
	* tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order5.at (moved)
	* tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order6.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at (moved)
	* tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/pre/benzene.xyz (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at (moved)
	* tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/pre/cholesterol.xyz (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order5.at (moved)
	* tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order6.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/pre/cycloheptane.xyz (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at (moved)
	* tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at (moved)
	* tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/pre/glucose.xyz (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at (moved)
	* tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/pre/heptan.xyz (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order5.at (moved)
	* tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order6.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/pre/isoleucine.xyz (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at (moved)
	* tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/pre/neohexane.xyz (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at (moved)
	* tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at (moved)
	* tests/Fragmentations/Fragmenting/proline/pre/proline.xyz (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order1.at (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order2.at (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order3.at (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order4.at (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order5.at (moved)
	* tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order6.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/pre/putrescine.xyz (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at (moved)
	* tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/pre/tartaric_acid.xyz (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at (moved)
	* tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at (moved)
	* tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order1.energy.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order1.forces.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order2.energy.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order2.forces.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order3.energy.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order3.forces.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order4.energy.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.Order4.forces.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.energyfragment.all (added)
	* tests/Fragmentations/Joining/heptan/post/pcp.forcefragment.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragmentForces-Factors.dat (added)
	* tests/Fragmentations/Joining/heptan/pre/BondFragmentKeySets.dat (added)
	* tests/Fragmentations/Joining/heptan/pre/pcp.energy.all (added)
	* tests/Fragmentations/Joining/heptan/pre/pcp.forces.all (added)
	* tests/Fragmentations/Joining/heptan/pre/pcp.speed (added)
	* tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at (added)
	* tests/Fragmentations/Makefile.am (modified)
	* tests/Fragmentations/analyzer.in (added)
	* tests/Fragmentations/joiner.in (added)
	* tests/Fragmentations/testsuite.at (modified)
	* tests/Makefile.am (modified)

	Added (simple) regression tests for joiner and analyzer for heptan.
 ...


Thu, 13 Oct 2011 18:28:54 GMT Frederik Heber <heber@…> [88f629]
	* tests/Joiner/BondFragment00/pcp.energy.all (added)
	* tests/Joiner/BondFragment00/pcp.forces.all (added)
	* tests/Joiner/BondFragment00/pcp.speed (added)
	* tests/Joiner/BondFragment01/pcp.energy.all (added)
	* tests/Joiner/BondFragment01/pcp.forces.all (added)
	* tests/Joiner/BondFragment01/pcp.speed (added)
	* tests/Joiner/BondFragment02/pcp.energy.all (added)
	* tests/Joiner/BondFragment02/pcp.forces.all (added)
	* tests/Joiner/BondFragment02/pcp.speed (added)
	* tests/Joiner/BondFragment03/pcp.energy.all (added)
	* tests/Joiner/BondFragment03/pcp.forces.all (added)
	* tests/Joiner/BondFragment03/pcp.speed (added)
	* tests/Joiner/BondFragment04/pcp.energy.all (added)
	* tests/Joiner/BondFragment04/pcp.forces.all (added)
	* tests/Joiner/BondFragment04/pcp.speed (added)
	* tests/Joiner/BondFragment05/pcp.energy.all (added)
	* tests/Joiner/BondFragment05/pcp.forces.all (added)
	* tests/Joiner/BondFragment05/pcp.speed (added)
	* tests/Joiner/BondFragment06/pcp.energy.all (added)
	* tests/Joiner/BondFragment06/pcp.forces.all (added)
	* tests/Joiner/BondFragment06/pcp.speed (added)
	* tests/Joiner/BondFragment07/pcp.energy.all (added)
	* tests/Joiner/BondFragment07/pcp.forces.all (added)
	* tests/Joiner/BondFragment07/pcp.speed (added)
	* tests/Joiner/BondFragment08/pcp.energy.all (added)
	* tests/Joiner/BondFragment08/pcp.forces.all (added)
	* tests/Joiner/BondFragment08/pcp.speed (added)
	* tests/Joiner/BondFragment09/pcp.energy.all (added)
	* tests/Joiner/BondFragment09/pcp.forces.all (added)
	* tests/Joiner/BondFragment09/pcp.speed (added)
	* tests/Joiner/BondFragment10/pcp.energy.all (added)
	* tests/Joiner/BondFragment10/pcp.forces.all (added)
	* tests/Joiner/BondFragment10/pcp.speed (added)
	* tests/Joiner/BondFragment11/pcp.energy.all (added)
	* tests/Joiner/BondFragment11/pcp.forces.all (added)
	* tests/Joiner/BondFragment11/pcp.speed (added)
	* tests/Joiner/BondFragment12/pcp.energy.all (added)
	* tests/Joiner/BondFragment12/pcp.forces.all (added)
	* tests/Joiner/BondFragment12/pcp.speed (added)
	* tests/Joiner/BondFragment13/pcp.energy.all (added)
	* tests/Joiner/BondFragment13/pcp.forces.all (added)
	* tests/Joiner/BondFragment13/pcp.speed (added)
	* tests/Joiner/BondFragment14/pcp.energy.all (added)
	* tests/Joiner/BondFragment14/pcp.forces.all (added)
	* tests/Joiner/BondFragment14/pcp.speed (added)
	* tests/Joiner/BondFragment15/pcp.energy.all (added)
	* tests/Joiner/BondFragment15/pcp.forces.all (added)
	* tests/Joiner/BondFragment15/pcp.speed (added)
	* tests/Joiner/BondFragment16/pcp.energy.all (added)
	* tests/Joiner/BondFragment16/pcp.forces.all (added)
	* tests/Joiner/BondFragment16/pcp.speed (added)
	* tests/Joiner/BondFragment17/pcp.energy.all (added)
	* tests/Joiner/BondFragment17/pcp.forces.all (added)
	* tests/Joiner/BondFragment17/pcp.speed (added)
	* tests/Joiner/BondFragment18/pcp.energy.all (added)
	* tests/Joiner/BondFragment18/pcp.forces.all (added)
	* tests/Joiner/BondFragment18/pcp.speed (added)
	* tests/Joiner/BondFragment19/pcp.energy.all (added)
	* tests/Joiner/BondFragment19/pcp.forces.all (added)
	* tests/Joiner/BondFragment19/pcp.speed (added)
	* tests/Joiner/BondFragment20/pcp.energy.all (added)
	* tests/Joiner/BondFragment20/pcp.forces.all (added)
	* tests/Joiner/BondFragment20/pcp.speed (added)
	* tests/Joiner/BondFragment21/pcp.energy.all (added)
	* tests/Joiner/BondFragment21/pcp.forces.all (added)
	* tests/Joiner/BondFragment21/pcp.speed (added)
	* tests/Joiner/BondFragmentForces-Factors.dat (added)
	* tests/Joiner/BondFragmentKeySets.dat (added)
	* tests/Joiner/pcp.energy.all (added)
	* tests/Joiner/pcp.forces.all (added)
	* tests/Joiner/pcp.speed (added)

	Added initial testset of files for regression test on joiner.


Thu, 13 Oct 2011 14:02:41 GMT Frederik Heber <heber@…> [a8b10a]
	* src/Makefile.am (modified)

	FIX: Shifted ANALYSIS... in src/Makefile.am to alphabetical ordering.


Thu, 13 Oct 2011 14:02:41 GMT Frederik Heber <heber@…> [f17b5f]
	* src/Parser/FormatParser.hpp (modified)

	FIX: FormatParser does not depend on parser.hpp.


Thu, 13 Oct 2011 14:02:40 GMT Frederik Heber <heber@…> [5930bc]
	* src/Descriptors/AtomIdDescriptor.hpp (modified)

	FIX: AtomIdDescriptor just needs types.hpp include.


Thu, 13 Oct 2011 14:02:40 GMT Frederik Heber <heber@…> [2329be]
	* src/UIElements/CommandLineUI/Query/AtomCommandLineQuery.cpp (modified)

	FIX: Inclusion of Box.hpp is not required in AtomCommandLineQuery.


Thu, 13 Oct 2011 14:02:40 GMT Frederik Heber <heber@…> [61ff05]
	* src/Actions/CommandAction/ElementDbAction.cpp (modified)

	FIX: ElementDbAction uses CleanupPeriodentafel() instead of deleting ...


Thu, 13 Oct 2011 13:03:40 GMT Frederik Heber <heber@…> [ce7fdc]
	* src/Actions/Action.cpp (modified)
	* src/Actions/Action.hpp (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/ActionSequence.hpp (modified)
	* src/Actions/ActionTraits.cpp (modified)
	* src/Actions/ActionTraits.hpp (modified)
	* src/Actions/Action_impl_header.hpp (modified)
	* src/Actions/Action_impl_pre.hpp (modified)
	* src/Actions/AnalysisAction/DipoleAngularCorrelationAction.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/SaveSelectedAtomsAction.cpp (modified)
	* src/Actions/AtomAction/TranslateAction.cpp (modified)
	* src/Actions/AtomsCalculation.hpp (modified)
	* src/Actions/AtomsCalculation_impl.hpp (modified)
	* src/Actions/Calculation.hpp (modified)
	* src/Actions/Calculation_impl.hpp (modified)
	* src/Actions/CommandAction/BondLengthTableAction.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/ErrorAction.hpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified)
	* src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/GraphAction/SubgraphDissectionAction.cpp (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/ChangeNameAction.cpp (modified)
	* src/Actions/MoleculeAction/CopyAction.cpp (modified)
	* src/Actions/MoleculeAction/CreateMicelleAction.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/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveSelectedMoleculesAction.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/OptionTrait.hpp (modified)
	* src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (modified)
	* src/Actions/ParserAction/SetMpqcParametersAction.cpp (modified)
	* src/Actions/ParserAction/SetOutputFormatsAction.cpp (modified)
	* src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (modified)
	* src/Actions/Process.cpp (modified)
	* src/Actions/Process.hpp (modified)
	* src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified)
	* src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp (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/SetWorldTimeAction.cpp (modified)
	* src/Actions/unittests/ActionRegistryUnitTest.cpp (modified)
	* src/Actions/unittests/ActionSequenceUnitTest.cpp (modified)
	* src/Actions/unittests/ActionSequenceUnitTest.hpp (modified)
	* src/Actions/unittests/AtomsCalculationUnitTest.cpp (modified)
	* src/Actions/unittests/ManipulateAtomsUnitTest.cpp (modified)
	* src/Parser/FormatParser.hpp (modified)
	* src/RandomNumbers/RandomNumberDistributionFactory.hpp (modified)
	* src/RandomNumbers/RandomNumberEngineFactory.hpp (modified)
	* src/UIElements/CommandLineUI/CommandLineParser.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineParser.hpp (modified)
	* src/UIElements/CommandLineUI/CommandLineStatusIndicator.cpp (modified)
	* src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified)
	* src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.cpp (modified)
	* src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.hpp (modified)
	* src/UIElements/Menu/Menu.cpp (modified)
	* src/UIElements/Menu/Qt4/QtMenuPipe.cpp (modified)
	* src/UIElements/Menu/TextMenu/ActionMenuItem.cpp (modified)
	* src/UIElements/Menu/TextMenu/ActionMenuItem.hpp (modified)
	* src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp (modified)
	* src/UIElements/Menu/TextMenu/TxMenuLeaveAction.hpp (modified)
	* src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.cpp (modified)
	* src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.hpp (modified)
	* src/UIElements/TextUI/TextStatusIndicator.cpp (modified)
	* src/UIElements/TextUI/TextWindow.hpp (modified)
	* src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified)
	* src/UIElements/Views/Qt4/QtStatusBar.cpp (modified)
	* src/UIElements/Views/Qt4/QtStatusBar.hpp (modified)
	* src/World.cpp (modified)
	* src/World.hpp (modified)
	* src/WorldTime.hpp (modified)
	* src/World_calculations.hpp (modified)
	* src/builder_init.cpp (modified)

	HUGE: All Action-related codes resides now in namespace MoleCuilder.
 ...


Thu, 13 Oct 2011 13:03:40 GMT Frederik Heber <heber@…> [e0f8c8]
	* configure.ac (modified)

	Set version to 1.1.4.

	- FIX: Removed AC_SUBST for LinearAlgebra ...


Thu, 13 Oct 2011 13:00:58 GMT Frederik Heber <heber@…> [7ff53f]
	* src/UIElements/Makefile.am (modified)

	DISTCHECKFIX: moc_*.cpp and ui_*.h files added to MOSTLYCLEANFILES.