# # ChangeLog for / # # Generated by Trac 1.4.4 # Dec 29, 2024, 4:47:46 PM Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [4b5cf8] * src/atom_bondedparticle.cpp (modified) * src/atom_bondedparticle.hpp (modified) * src/molecule.cpp (modified) * src/molecule_graph.cpp (modified) * src/unittests/CountBondsUnitTest.cpp (modified) BondedParticle::OutputBondOfAtom() now takes stream to print to. Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [458c31] * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_graph.cpp (modified) * src/unittests/ListOfBondsUnitTest.cpp (modified) molecule::BondCount is now Cachable and private. - renamed ... Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [d4a44c] * src/Actions/FragmentationAction/CreateAdjacencyAction.cpp (moved) * src/Actions/FragmentationAction/CreateAdjacencyAction.def (moved) * src/Actions/FragmentationAction/CreateAdjacencyAction.hpp (moved) * src/Actions/Makefile.am (modified) * tests/regression/Graph/1/pre/test2.conf (deleted) Renamed ConstructBondGraphAction -> CreateAdjacencyAction. Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [715b67] * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/bondgraph.cpp (modified) * src/bondgraph.hpp (modified) * src/unittests/AnalysisBondsUnitTest.cpp (modified) * src/unittests/BondGraphUnitTest.cpp (modified) * src/unittests/CountBondsUnitTest.cpp (modified) Renamed BondGraph::ConstructBondGraph -> CreateAdjacencyForMolecule. ... Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [7adf0f] * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_geometry.cpp (modified) * src/molecule_graph.cpp (modified) Removed molecule::BondDistance, replaced by ... Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [e7350d4] * src/bondgraph.cpp (modified) * src/bondgraph.hpp (modified) DOCUFIX: BondGraph - moved doxygen comments from cpp to header. Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [72d90e] * src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/bondgraph.cpp (modified) * src/bondgraph.hpp (modified) New function BondGraph::getMinMaxDistance(). - Covalent and ... Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [f71baf] * src/Actions/CommandAction/BondLengthTableAction.cpp (modified) * src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified) * src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/builder_init.cpp (modified) * src/config.cpp (modified) * src/config.hpp (modified) * src/molecule_graph.cpp (modified) Made BondGraph an instance of World, removed from config. - ... Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [5309ba] * src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified) * src/BoundaryPointSet.cpp (modified) * src/BoundaryPointSet.hpp (modified) * src/Helpers/helpers.hpp (modified) * src/atom.cpp (modified) * src/atom_bondedparticle.cpp (modified) * src/atom_particleinfo.cpp (modified) * src/atom_particleinfo.hpp (modified) * src/bond.cpp (modified) * src/boundary.cpp (modified) * src/ellipsoid.cpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * src/parser.cpp (modified) * src/tesselation.cpp (modified) Renamed ParticleInfo_nr back to Nr. - Note that this mostly ... Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber [735b1c] * src/BoundaryPointSet.cpp (modified) * src/BoundaryPointSet.hpp (modified) * src/analysis_bonds.cpp (modified) * src/atom.cpp (modified) * src/atom_bondedparticle.cpp (modified) * src/atom_particleinfo.hpp (modified) * src/bond.cpp (modified) * src/boundary.cpp (modified) * src/config.cpp (modified) * src/molecule.cpp (modified) * src/molecule_dynamics.cpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_geometry.cpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * src/parser.cpp (modified) * src/tesselation.cpp (modified) * src/tesselationhelpers.cpp (modified) ParticleInfo::ParticleInfo_nr is protected and accessed via ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [a479fa] * src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified) * src/BoundaryPointSet.cpp (modified) * src/BoundaryPointSet.hpp (modified) * src/Helpers/helpers.hpp (modified) * src/analysis_bonds.cpp (modified) * src/atom.cpp (modified) * src/atom_bondedparticle.cpp (modified) * src/atom_particleinfo.cpp (modified) * src/atom_particleinfo.hpp (modified) * src/bond.cpp (modified) * src/boundary.cpp (modified) * src/config.cpp (modified) * src/ellipsoid.cpp (modified) * src/molecule.cpp (modified) * src/molecule_dynamics.cpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_geometry.cpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * src/parser.cpp (modified) * src/tesselation.cpp (modified) * src/tesselationhelpers.cpp (modified) * src/unittests/TesselationUnitTest.cpp (modified) * src/unittests/Tesselation_BoundaryTriangleUnitTest.cpp (modified) * src/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified) Renamed ParticleInfo::nr to ParticleInfo::ParticleInfo_nr for easier ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [5702cdb] * src/Makefile.am (modified) * src/molecule.hpp (modified) * src/molecule_pointcloud.cpp (deleted) Removed molecule_pointcloud.cpp. Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [caa06ef] * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/IPointCloud.hpp (modified) * src/PointCloudAdaptor.hpp (modified) * src/boundary.cpp (modified) * src/molecule_graph.cpp (modified) * src/tesselation.cpp (modified) * src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/unittests/LinkedCellUnitTest.cpp (modified) * src/unittests/TesselationUnitTest.cpp (modified) * src/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) Added name to PointCloudAdaptor, set by constructor. - name is used ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [34c43a] * configure.ac (modified) * src/Actions/AnalysisAction/MolecularVolumeAction.cpp (modified) * src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp (modified) * src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified) * src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/IPointCloud.hpp (added) * src/Makefile.am (modified) * src/PointCloud.cpp (deleted) * src/PointCloud.hpp (deleted) * src/PointCloudAdaptor.hpp (added) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/ellipsoid.cpp (modified) * src/linkedcell.cpp (modified) * src/linkedcell.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_graph.cpp (modified) * src/molecule_pointcloud.cpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) * src/tesselationhelpers.cpp (modified) * src/tesselationhelpers.hpp (modified) * src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/unittests/LinkedCellUnitTest.cpp (modified) * src/unittests/TesselationUnitTest.cpp (modified) * src/unittests/TesselationUnitTest.hpp (modified) * src/unittests/Tesselation_BoundaryTriangleUnitTest.hpp (modified) * src/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified) * src/unittests/Tesselation_InsideOutsideUnitTest.hpp (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) Bigger change: Replaced PointCloud by PointCloudAdaptor. - ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [ba5215] * src/BoundaryPointSet.cpp (modified) * src/BoundaryPointSet.hpp (modified) * src/TesselPoint.cpp (modified) * src/TesselPoint.hpp (modified) * src/atom_particleinfo.cpp (modified) * src/atom_particleinfo.hpp (modified) Extended BoundaryPointSet by functions to directly access TesselPoint ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [fa60dd] * src/UIElements/Views/Qt4/QtMoleculeView.cpp (modified) Removed molecule::GetName() usage in QtMoleculeView. - in ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [fff733] * src/PointCloud.hpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) Fixed PointCloud implementation in class Tesselation. - removed ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [e34254] * src/atom_atominfo.cpp (modified) Changed operator<< (AtomInfo), less verbose for single time step. Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [4d5553] * src/config.cpp (modified) Changed verbosity for LoadMolecule(). Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [b23e26] * src/parser.cpp (modified) * src/parser.hpp (modified) Added operator<< for MatrixContainer class. Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [1bfc8e] * src/Parser/PcpParser.cpp (modified) * src/config.cpp (modified) * src/config.hpp (modified) * src/molecule_dynamics.cpp (modified) Removed ThermostatContainer instance from config, instance from World ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [9b8387] * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def (modified) DOCUFIX: enhanced description of RotateAroundSelfByAngleAction's ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [9d37ac] * src/molecule_graph.cpp (modified) DOCUFIX: Removed *out as parameter from waaay back ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [4afa46] * 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) Added call to molecule::getAtomCount() to end of each parser's ... Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber [637358] * src/Parser/XyzParser.cpp (modified) Changed slightly XyzParser::load(). - AddedAtoms is now a vector. Tue, 01 Mar 2011 10:16:37 GMT Frederik Heber [0180d6] * src/Parser/XyzParser.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.hpp (modified) * tests/regression/Parser/Xyz/post/testmulti.xyz (added) * tests/regression/Parser/Xyz/pre/testmulti.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) Enhanced XyzParser to load and save multiple time steps. - Extended ... Thu, 24 Feb 2011 20:22:51 GMT Frederik Heber [c6aeb1] * tests/regression/Parser/Pdb/post/test_conect.pdb (added) * tests/regression/Parser/Pdb/pre/test_conect.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) Added regression test for Parser/Pdb for PDB files with CONECT entries. Thu, 24 Feb 2011 20:22:02 GMT Frederik Heber [48801a] * src/Parser/PdbParser.cpp (modified) Decreased verbosity of PdbParser for multiple time steps. - using ... Thu, 24 Feb 2011 20:20:57 GMT Frederik Heber [3e383d] * src/Parser/PdbAtomInfoContainer.cpp (modified) * src/Parser/PdbAtomInfoContainer.hpp (modified) * src/Parser/PdbKey.hpp (modified) Removed PdbKey::timestep from PdbAtomInfoContainer as ... Thu, 24 Feb 2011 20:18:39 GMT Frederik Heber [b0a2e3] * src/Parser/PdbParser.cpp (modified) * src/Parser/PdbParser.hpp (modified) Removed use of PdbKey::timestep, steps are parsed sequentially. - ... Thu, 24 Feb 2011 20:09:50 GMT Frederik Heber [09c7a9] * src/Parser/PdbParser.cpp (modified) VERBOSE: PdbParser::save() print parsed trajectories. Thu, 24 Feb 2011 19:55:33 GMT Frederik Heber [873037] * src/Parser/PdbAtomInfoContainer.cpp (modified) * src/Parser/PdbAtomInfoContainer.hpp (modified) * src/Parser/PdbParser.cpp (modified) Refined static filling of PdbAtomInfoContainer::knownDataKeys. - ... Thu, 24 Feb 2011 19:55:15 GMT Frederik Heber [9dba5f] * src/Parser/PdbAtomInfoContainer.cpp (modified) * src/Parser/PdbAtomInfoContainer.hpp (modified) * src/Parser/PdbKey.hpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/PdbParser.hpp (modified) * tests/regression/Parser/Pdb/post/testmulti.pdb (added) * tests/regression/Parser/Pdb/post/testmulti2.pdb (added) * tests/regression/Parser/Pdb/pre/testmulti.pdb (added) * tests/regression/Parser/Pdb/pre/testmulti2.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) PdbParser can now load and save multiple time steps. - WARNING: ... Thu, 24 Feb 2011 19:48:13 GMT Frederik Heber [fcac72] * src/Parser/PcpParser.cpp (modified) * src/config.cpp (modified) * tests/regression/Parser/Pcp/post/testmulti.conf (added) * tests/regression/Parser/Pcp/pre/testmulti.conf (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) Added multiple time steps to PcpParser::OutputAtoms(). - removed ... Thu, 24 Feb 2011 19:47:41 GMT Frederik Heber [6a465e] * src/ConfigFileBuffer.cpp (modified) * src/Parser/unittests/ParserPcpUnitTest.cpp (modified) * src/config.cpp (modified) * tests/regression/Molecules/SaveTemperature/post/test.ekin (modified) Rewrote LoadMolecule() for PcpParser. - LoadMolecule() rewritten as ... Thu, 24 Feb 2011 19:43:03 GMT Frederik Heber [03c77c] * src/ConfigFileBuffer.cpp (modified) * src/Makefile.am (modified) * src/atom.cpp (modified) * src/atom_bondedparticle.cpp (modified) * src/bond.cpp (modified) * src/bond.hpp (modified) * src/config.cpp (modified) * src/graph.hpp (modified) * src/lists.hpp (deleted) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * src/periodentafel.cpp (modified) * src/unittests/BondGraphUnitTest.cpp (modified) bonds::previous and ::next removed, lists.hpp deleted. - the last ... Thu, 24 Feb 2011 19:39:42 GMT Frederik Heber [8aba3c] * src/unittests/ListOfBondsUnitTest.cpp (modified) * src/unittests/ListOfBondsUnitTest.hpp (modified) TEST: Extended ListOfBondsUnitTest for multiple time steps ... Thu, 24 Feb 2011 19:36:56 GMT Frederik Heber [af897f] * src/atom_bondedparticle.cpp (modified) Small change to BondedParticle::UnregisterAllBond(). - As ... Thu, 24 Feb 2011 19:33:17 GMT Frederik Heber [583081] * src/atom_bondedparticle.cpp (modified) * src/atom_bondedparticle.hpp (modified) * src/moleculelist.cpp (modified) New function BondedParticle::ClearBondsAtStep(), used by ... Thu, 24 Feb 2011 19:32:28 GMT Frederik Heber [38c44b] * src/atom_bondedparticleinfo.cpp (modified) Added verbosity to AppendTrajectoryStep() of BondedParticle. Thu, 24 Feb 2011 19:32:10 GMT Frederik Heber [1e6249] * src/atom.cpp (modified) * src/atom_bondedparticleinfo.cpp (modified) * src/atom_bondedparticleinfo.hpp (modified) BondedParticle has virtual UpdateSteps() to allow consistent ... Thu, 24 Feb 2011 19:26:14 GMT Frederik Heber [073a9e4] * src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * src/atom_bondedparticle.cpp (modified) * src/atom_bondedparticle.hpp (modified) * src/molecule.cpp (modified) * src/unittests/BondGraphUnitTest.cpp (modified) BondedParticle::(Un)RegisterBond,AddBond,IsBondedTo with step. - ... Thu, 24 Feb 2011 19:09:31 GMT Frederik Heber [d557374] * src/atom_bondedparticle.cpp (modified) * src/bond.cpp (modified) Cosmetic changes to class bond::~bond and BondedParticle::UnregisterBond. Thu, 24 Feb 2011 19:06:37 GMT Frederik Heber [93c6e9] * src/atom_bondedparticle.cpp (modified) * src/atom_bondedparticle.hpp (modified) BondedParticle::UnregisterBond() uses ... Thu, 24 Feb 2011 18:59:11 GMT Frederik Heber [9a3a53] * src/atom_bondedparticleinfo.hpp (modified) BondedParticleInfo::ListOfBonds is (just) protected to allow ... Thu, 24 Feb 2011 18:56:45 GMT Frederik Heber [a2bdbe] * src/atom_bondedparticle.cpp (modified) * src/atom_bondedparticle.hpp (modified) BondedParticle::UnregisterAllBond with new parameter step. - cleans ... Thu, 24 Feb 2011 18:51:32 GMT Frederik Heber [9d83b6] * src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified) * src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified) * src/Actions/MoleculeAction/CopyAction.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/WorldTime.hpp (modified) * src/analysis_bonds.cpp (modified) * src/analysis_correlation.cpp (modified) * src/atom.cpp (modified) * src/atom_bondedparticle.cpp (modified) * src/atom_bondedparticleinfo.cpp (modified) * src/atom_bondedparticleinfo.hpp (modified) * src/boundary.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/ListOfBondsUnitTest.cpp (modified) BondedParticleInfo now has vector - vector ... Thu, 24 Feb 2011 18:40:16 GMT Frederik Heber [c0d9eb] * src/atom.cpp (modified) * src/atom_bondedparticle.cpp (modified) FIX: Moved BondedParticle::CountBonds() from atom.cpp to ... Thu, 24 Feb 2011 18:36:50 GMT Frederik Heber [fb9eba] * src/atom_atominfo.cpp (modified) Added verbosity to AppendTrajectoryStep() of AtomInfo. Thu, 24 Feb 2011 18:36:33 GMT Frederik Heber [e2373df] * src/TesselPoint.cpp (modified) * src/TesselPoint.hpp (modified) * src/atom.cpp (modified) * src/atom.hpp (modified) * src/atom_atominfo.cpp (modified) * src/atom_atominfo.hpp (modified) TesselPoint, Atom and AtomInfo have virtual UpdateSteps() to allow ... Thu, 24 Feb 2011 18:31:34 GMT Frederik Heber [fb0b62] * src/atom_atominfo.cpp (modified) * src/atom_atominfo.hpp (modified) AtomInfo: Commented-out operator* and *= with double. - this is ... Thu, 24 Feb 2011 18:21:47 GMT Frederik Heber [443547] * src/atom.cpp (modified) * src/atom_atominfo.hpp (modified) AtomInfo: AtomicPosition, ..Velocity, ..Force are protected to allow ... Thu, 24 Feb 2011 18:20:58 GMT Frederik Heber [b1a5d9] * src/atom_atominfo.cpp (modified) operator<< for AtomInfo now prints just start and end of timestep. Thu, 24 Feb 2011 18:20:40 GMT Frederik Heber [1b558c] * src/atom_atominfo.cpp (modified) All Accessor to position, velocity or force use WorldTime::CurrentTime. Thu, 24 Feb 2011 18:15:00 GMT Frederik Heber [6b020f] * src/atom_atominfo.cpp (modified) * src/atom_atominfo.hpp (modified) AtomInfo::getter and setter's step is now unsigned int. Thu, 24 Feb 2011 17:56:03 GMT Frederik Heber [056e70] * src/AtomSet.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Thermostats/Berendsen.cpp (modified) * src/Thermostats/GaussianThermostat.cpp (modified) * src/Thermostats/Langevin.cpp (modified) * src/Thermostats/NoseHoover.cpp (modified) * src/Thermostats/Woodcock.cpp (modified) * src/atom.cpp (modified) * src/atom_atominfo.cpp (modified) * src/atom_atominfo.hpp (modified) * src/config.cpp (modified) * src/molecule.cpp (modified) * src/molecule_dynamics.cpp (modified) * src/molecule_geometry.cpp (modified) Suffixed getters and setters for AtomInfo trajecories with AtStep. ... Thu, 24 Feb 2011 17:46:46 GMT Frederik Heber [6625c3] * src/AtomSet.hpp (modified) * src/Makefile.am (modified) * src/Parser/PcpParser.cpp (modified) * src/Thermostats/Berendsen.cpp (modified) * src/Thermostats/GaussianThermostat.cpp (modified) * src/Thermostats/Langevin.cpp (modified) * src/Thermostats/Langevin.hpp (modified) * src/Thermostats/NoseHoover.cpp (modified) * src/Thermostats/Woodcock.cpp (modified) * src/atom.cpp (modified) * src/atom.hpp (modified) * src/atom_atominfo.cpp (modified) * src/atom_atominfo.hpp (modified) * src/atom_trajectoryparticle.cpp (deleted) * src/atom_trajectoryparticle.hpp (deleted) * src/atom_trajectoryparticleinfo.cpp (deleted) * src/atom_trajectoryparticleinfo.hpp (deleted) * src/config.cpp (modified) * src/molecule.cpp (modified) * src/molecule_dynamics.cpp (modified) * src/molecule_geometry.cpp (modified) Removed atom_trajectoryparticle*, replaced by AtomInfo class now ... Thu, 24 Feb 2011 16:35:59 GMT Frederik Heber [54b42e] * src/atom_atominfo.cpp (modified) * src/atom_atominfo.hpp (modified) AtomInfo::AtomicPosition, ::AtomicVelocity, ::AtomicForce are now a ... Thu, 24 Feb 2011 16:30:56 GMT Frederik Heber [bce72c] * src/AtomicInfo.cpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * src/atom.cpp (modified) * src/atom_atominfo.cpp (modified) * src/atom_atominfo.hpp (modified) * src/config.cpp (modified) * src/molecule.cpp (modified) AtomicInfo::AtomicVelocity and ::AtomicForce are now private. - ... Thu, 24 Feb 2011 16:27:00 GMT Frederik Heber [c864a8] * src/atom_trajectoryparticle.cpp (modified) * src/atom_trajectoryparticle.hpp (modified) * src/molecule_dynamics.cpp (modified) Moved TrajectoryParticle::EvaluateConstrainedForce() into ... Thu, 24 Feb 2011 16:26:28 GMT Frederik Heber [76163d] * src/World.cpp (modified) World::setTime() now checks whether CurrentTime changes at all. - ... Thu, 24 Feb 2011 16:06:21 GMT Frederik Heber [d297a3] * src/World.cpp (modified) * src/World.hpp (modified) * src/WorldTime.hpp (modified) World::setTime() is single access point to modifying ... Thu, 24 Feb 2011 16:05:50 GMT Frederik Heber [6bb605] * src/Actions/WorldAction/SetWorldTimeAction.cpp (modified) * src/Makefile.am (modified) * src/WorldTime.cpp (modified) * src/WorldTime.hpp (modified) * src/unittests/WorldTimeUnitTest.cpp (modified) Worldtime now has static CurrentTime and static (inline) ... Thu, 24 Feb 2011 16:01:50 GMT Frederik Heber [aa04ae] * src/Actions/Makefile.am (modified) * src/Actions/WorldAction/SetWorldTimeAction.cpp (added) * src/Actions/WorldAction/SetWorldTimeAction.def (added) * src/Actions/WorldAction/SetWorldTimeAction.hpp (added) * tests/regression/Makefile.am (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (added) * tests/regression/Options/testsuite-options.at (modified) Implemented SetWorldTimeAction and regression test on that. - ... Thu, 24 Feb 2011 15:54:52 GMT Frederik Heber [f649de] * src/Makefile.am (modified) * src/WorldTime.cpp (added) * src/WorldTime.hpp (added) * src/unittests/Makefile.am (modified) * src/unittests/WorldTimeUnitTest.cpp (added) * src/unittests/WorldTimeUnitTest.hpp (added) Implemented class WorldTime. - WorldTime contains the current, ... Fri, 11 Feb 2011 21:37:26 GMT Frederik Heber [7a51be] * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.def (modified) * src/Parser/FormatParserStorage.cpp (modified) * src/Parser/FormatParserStorage.hpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/water.data (modified) * tests/regression/Filling/FillWithMolecule/post/empty.xyz (added) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) new function FormatParserStorage::get to obtain specialized ... Fri, 11 Feb 2011 20:55:44 GMT Frederik Heber [170ba6] * configure.ac (modified) * src/Descriptors/MoleculeOrderDescriptor.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (added) * tests/regression/Selection/Molecules/MoleculeByOrder/post/empty.xyz (added) * tests/regression/Selection/Molecules/MoleculeByOrder/post/twowater.xyz (added) * tests/regression/Selection/Molecules/MoleculeByOrder/post/water_id0.xyz (added) * tests/regression/Selection/Molecules/MoleculeByOrder/post/water_id1.xyz (added) * tests/regression/Selection/Molecules/MoleculeByOrder/pre/twowater.xyz (added) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (added) * tests/regression/Selection/testsuite-selection.at (modified) BUGFIX: MoleculeOrderDescription was not working in reverse because ... Fri, 11 Feb 2011 17:55:25 GMT Frederik Heber [69948e] * src/boundary.cpp (modified) BUGFIX: FillVoidWithMolecule() crashed when filling molecule is ... Thu, 10 Feb 2011 19:09:31 GMT Frederik Heber [844b2e] * configure.ac (modified) We now require CodePatterns v1.0.8 for LOG() shorthand to logger and ... Thu, 10 Feb 2011 19:09:31 GMT Frederik Heber [23d7ff] * src/Actions/Action.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified) Added default rotation angles to (Not)AllAtomsInsideCuboidAction. - ... Thu, 10 Feb 2011 19:09:30 GMT Frederik Heber [528b3e] * src/Actions/Makefile.am (modified) * src/Actions/Values.cpp (added) * src/Actions/Values.hpp (modified) * src/Box.cpp (modified) * src/Box.hpp (modified) * src/UIElements/CommandLineUI/CommandLineParser_validate.cpp (modified) * src/UIElements/CommandLineUI/Query/BoxCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/VectorCommandLineQuery.cpp (modified) * src/UIElements/CommandLineUI/Query/VectorsCommandLineQuery.cpp (modified) Added conversion functions to VectorValue and BoxValue and changed ... Thu, 10 Feb 2011 19:08:22 GMT Frederik Heber [b6b3b2] * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) Merge branch 'MpqcParser_fixes' into stable Thu, 10 Feb 2011 19:07:17 GMT Frederik Heber [0bfe73] * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified) * src/RandomNumbers/RandomNumberDistributionFactory.hpp (modified) * src/RandomNumbers/RandomNumberDistribution_Parameters.cpp (modified) * src/RandomNumbers/RandomNumberEngineFactory.hpp (modified) * src/RandomNumbers/RandomNumberEngine_Parameters.cpp (modified) * src/RandomNumbers/RandomNumberGeneratorFactory.hpp (modified) * src/RandomNumbers/unittests/RandomNumberEngineFactoryUnitTest.cpp (modified) Merge branch 'RandomNumber_fixes' into stable Thu, 10 Feb 2011 18:58:48 GMT Frederik Heber [311da7b] * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) FIX: Changed MpqcParser. - some ASSERTs were missing and showed up ... Thu, 10 Feb 2011 18:50:14 GMT Frederik Heber [c14c78] * src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp (modified) * src/RandomNumbers/RandomNumberDistributionFactory.hpp (modified) * src/RandomNumbers/RandomNumberDistribution_Parameters.cpp (modified) * src/RandomNumbers/RandomNumberEngineFactory.hpp (modified) * src/RandomNumbers/RandomNumberEngine_Parameters.cpp (modified) * src/RandomNumbers/RandomNumberGeneratorFactory.hpp (modified) * src/RandomNumbers/unittests/RandomNumberEngineFactoryUnitTest.cpp (modified) Some bugfixes for RandomNumber... stuff. - BUGFIX: Asserts ... Wed, 09 Feb 2011 20:04:56 GMT Frederik Heber [acd638] * src/Parser/TremoloParser.cpp (modified) * tests/regression/Molecules/Copy/post/tensid.data (added) * tests/regression/Molecules/Copy/pre/tensid.data (added) * tests/regression/Molecules/Copy/pre/tensid.potentials (added) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) BUGFIX: copied atoms were not correctly stored with respect to Type, ... Wed, 09 Feb 2011 17:25:13 GMT Frederik Heber [4d4d33] * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp (added) * src/Actions/ParserAction/ParseTremoloPotentialsAction.def (added) * src/Actions/ParserAction/ParseTremoloPotentialsAction.hpp (added) * src/Parser/TremoloAtomInfoContainer.cpp (modified) * src/Parser/TremoloAtomInfoContainer.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) Added tremolo's potential file parsing, reported by Daniel Dueck. ... Mon, 07 Feb 2011 10:45:57 GMT Frederik Heber [1a6bda] * src/config.cpp (modified) * src/config.hpp (modified) Removed basis from config, which now resides in MpqcParser_Parameters. Mon, 07 Feb 2011 10:45:43 GMT Frederik Heber [4cbca0] * src/Parser/MpqcParser.cpp (modified) * tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in (added) * tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/post/testCLHF.in (added) * tests/regression/Parser/Mpqc/post/testCLKS.in (added) * tests/regression/Parser/Mpqc/post/testMBPT2.in (moved) * tests/regression/Parser/Mpqc/post/testMBPT2_R12.in (added) * tests/regression/Parser/Mpqc/pre/testCLHF.in (added) * tests/regression/Parser/Mpqc/pre/testCLKS.in (added) * tests/regression/Parser/Mpqc/pre/testMBPT2.in (added) * tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) Implemented full MpqcParser::load(). - regression tests for four ... Mon, 07 Feb 2011 10:43:50 GMT Frederik Heber [963321a] * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SetGaussianBasisAction.cpp (deleted) * src/Actions/ParserAction/SetMpqcParametersAction.cpp (added) * src/Actions/ParserAction/SetMpqcParametersAction.def (moved) * src/Actions/ParserAction/SetMpqcParametersAction.hpp (moved) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at (deleted) * tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Converted SetGaussianBasisAction into SetMpqcParametersAction. - ... Mon, 07 Feb 2011 10:43:41 GMT Frederik Heber [44fce5] * src/Parser/Makefile.am (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser_Parameters.cpp (modified) * src/Parser/MpqcParser_Parameters.hpp (modified) * src/Parser/MpqcParser_Parameters_initBasis.cpp (added) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.hpp (modified) Extended MpqcParser_Parameters, can set and get all values. - new ... Mon, 07 Feb 2011 10:43:35 GMT Frederik Heber [61d69a4] * src/Parser/Makefile.am (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/MpqcParser_Parameters.cpp (added) * src/Parser/MpqcParser_Parameters.hpp (added) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.hpp (modified) * tests/regression/Atoms/Add/post/test.in (modified) * tests/regression/Atoms/Remove/post/test.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) Added MpqcParser_Parameter class to MpqcParser. - contains all ... Mon, 07 Feb 2011 10:43:27 GMT Frederik Heber [9cff8b] * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SetGaussianBasisAction.cpp (moved) * src/Actions/ParserAction/SetGaussianBasisAction.def (moved) * src/Actions/ParserAction/SetGaussianBasisAction.hpp (moved) * src/Actions/ParserAction/SetOutputFormatsAction.cpp (moved) * src/Actions/ParserAction/SetOutputFormatsAction.def (moved) * src/Actions/ParserAction/SetOutputFormatsAction.hpp (moved) Moved SetGaussianBasisAction and SetOutputFormatsAction from World to ... Mon, 07 Feb 2011 10:27:23 GMT Frederik Heber [aa8ef2] * src/Parser/MpqcParser.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.hpp (modified) Implemented MpqcParser::load(). - extended ParserMpqcUnitTest to ... Mon, 07 Feb 2011 10:27:23 GMT Frederik Heber [f31edc] * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) Extended MpqcParser to write config files for all possible theory ... Mon, 07 Feb 2011 10:27:18 GMT Frederik Heber [bb74ba] * src/Parser/MpqcParser.cpp (modified) * src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) * tests/regression/Atoms/Add/post/test.in (modified) * tests/regression/Atoms/Remove/post/test.in (modified) * tests/regression/Parser/Mpqc/post/test.in (modified) * tests/regression/Parser/Mpqc/pre/test.in (modified) MpqcParser now writes correct MP2 configuration. - while the ... Mon, 07 Feb 2011 10:25:52 GMT Frederik Heber [9e4fd1] * src/Parser/unittests/Makefile.am (modified) * src/Parser/unittests/ParserCommonUnitTest.hpp (deleted) * src/Parser/unittests/ParserMpqcUnitTest.cpp (added) * src/Parser/unittests/ParserMpqcUnitTest.hpp (added) * src/Parser/unittests/ParserPcpUnitTest.cpp (moved) * src/Parser/unittests/ParserPcpUnitTest.hpp (added) * src/Parser/unittests/ParserPdbUnitTest.cpp (added) * src/Parser/unittests/ParserPdbUnitTest.hpp (added) * src/Parser/unittests/ParserXyzUnitTest.cpp (added) * src/Parser/unittests/ParserXyzUnitTest.hpp (added) * src/unittests/Makefile.am (modified) Split up ParserCommonUnitTest into a UnitTest for each Parser. Mon, 07 Feb 2011 10:25:52 GMT Frederik Heber [881c05] * tests/regression/Makefile.am (modified) * tests/regression/Tesselation/BigConvex/post/NonConvexEnvelope.dat (moved) * tests/regression/Tesselation/BigConvex/post/NonConvexEnvelope.r3d (moved) * tests/regression/Tesselation/BigConvex/post/test.conf (moved) * tests/regression/Tesselation/BigConvex/pre/test.conf (moved) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (added) * tests/regression/Tesselation/BigNonConvex/post/NonConvexEnvelope.dat (moved) * tests/regression/Tesselation/BigNonConvex/post/NonConvexEnvelope.r3d (moved) * tests/regression/Tesselation/BigNonConvex/post/tecplot.phy (moved) * tests/regression/Tesselation/BigNonConvex/post/test.conf (moved) * tests/regression/Tesselation/BigNonConvex/pre/test.conf (moved) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (added) * tests/regression/Tesselation/Convex/post/ConvexEnvelope.dat (moved) * tests/regression/Tesselation/Convex/post/ConvexEnvelope.r3d (moved) * tests/regression/Tesselation/Convex/post/NonConvexEnvelope.dat (moved) * tests/regression/Tesselation/Convex/post/NonConvexEnvelope.r3d (moved) * tests/regression/Tesselation/Convex/post/test.conf (moved) * tests/regression/Tesselation/Convex/pre/test.conf (moved) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (added) * tests/regression/Tesselation/NonConvex/post/NonConvexEnvelope.dat (moved) * tests/regression/Tesselation/NonConvex/post/NonConvexEnvelope.r3d (moved) * tests/regression/Tesselation/NonConvex/post/test.conf (moved) * tests/regression/Tesselation/NonConvex/pre/test.conf (moved) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (added) * tests/regression/Tesselation/testsuite-tesselation.at (added) * tests/regression/testsuite-tesselation.at (deleted) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Tesselation. - all ... Mon, 07 Feb 2011 10:25:51 GMT Frederik Heber [b5ad39] * tests/regression/Makefile.am (modified) * tests/regression/Simple_configuration/1/post/test.xyz (deleted) * tests/regression/testsuite-simple_configuration.at (deleted) * tests/regression/testsuite.at (modified) Removed Simple_configuration testsuite. - removed test on creation ... Mon, 07 Feb 2011 10:25:51 GMT Frederik Heber [2700983] * tests/regression/Makefile.am (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (added) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (added) * tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at (added) * tests/regression/Options/Empty/pre/empty.conf (moved) * tests/regression/Options/Empty/testsuite-options-empty-configs.at (added) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (added) * tests/regression/Options/Help/testsuite-options-help.at (added) * tests/regression/Options/InvalidCommands/pre/test.conf (moved) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (added) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (added) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (added) * tests/regression/Options/Warranty/testsuite-options-warranty.at (added) * tests/regression/Options/testsuite-options.at (modified) * tests/regression/testsuite-simple_configuration.at (modified) Extended regression testsuite structure of Options from ... Mon, 07 Feb 2011 10:25:38 GMT Frederik Heber [d445e4] * tests/regression/Atoms/Add/post/empty.conf (moved) * tests/regression/Atoms/Add/post/test.conf (moved) * tests/regression/Atoms/Add/post/test.data (added) * tests/regression/Atoms/Add/post/test.in (moved) * tests/regression/Atoms/Add/post/test.pdb (added) * tests/regression/Atoms/Add/post/test.xyz (moved) * tests/regression/Atoms/Add/testsuite-atoms-add.at (added) * tests/regression/Atoms/ChangeElement/post/test.xyz (moved) * tests/regression/Atoms/ChangeElement/pre/test.xyz (moved) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (added) * tests/regression/Atoms/Remove/post/test.conf (moved) * tests/regression/Atoms/Remove/post/test.in (moved) * tests/regression/Atoms/Remove/post/test.xyz (moved) * tests/regression/Atoms/Remove/pre/test.conf (moved) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (added) * tests/regression/Atoms/RemoveInsideCuboid/post/test-cuboid.xyz-sorted (moved) * tests/regression/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted (moved) * tests/regression/Atoms/RemoveInsideCuboid/post/test.xyz-sorted (moved) * tests/regression/Atoms/RemoveInsideCuboid/pre/test.xyz (moved) * tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (added) * tests/regression/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted (moved) * tests/regression/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted (moved) * tests/regression/Atoms/RemoveInsideSphere/post/test.xyz-sorted (added) * tests/regression/Atoms/RemoveInsideSphere/pre/test.xyz (added) * tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (added) * tests/regression/Atoms/Translation/post/test-shifted.xyz (moved) * tests/regression/Atoms/Translation/post/test.xyz (moved) * tests/regression/Atoms/Translation/pre/test.xyz (moved) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (added) * tests/regression/Atoms/testsuite-atoms.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Atoms. - All atom-related ... Mon, 07 Feb 2011 10:15:38 GMT Frederik Heber [f2230e] * tests/regression/Makefile.am (modified) * tests/regression/Parser/Mpqc-SetBasis/testsuite-parser-mpqc-set-basis.at (moved) * tests/regression/Parser/Mpqc/post/test.in (moved) * tests/regression/Parser/Mpqc/pre/test.in (added) * tests/regression/Parser/Mpqc/pre/test.xyz (moved) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (added) * tests/regression/Parser/Pcp/post/test.conf (moved) * tests/regression/Parser/Pcp/pre/test.conf (moved) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (added) * tests/regression/Parser/Pdb/post/test.pdb (moved) * tests/regression/Parser/Pdb/pre/test.pdb (moved) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (added) * tests/regression/Parser/Tremolo/post/argon.data (added) * tests/regression/Parser/Tremolo/post/test.data (added) * tests/regression/Parser/Tremolo/pre/argon.data (added) * tests/regression/Parser/Tremolo/pre/test.data (added) * tests/regression/Parser/Tremolo/pre/test.xyz (moved) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (added) * tests/regression/Parser/Xyz/post/test.xyz (added) * tests/regression/Parser/Xyz/pre/test.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (added) * tests/regression/Parser/testsuite-parser.at (added) * tests/regression/testsuite-simple_configuration.at (modified) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Parser. - specifics ... Fri, 04 Feb 2011 19:11:51 GMT Frederik Heber [0a2b34] * tests/regression/Makefile.am (modified) * tests/regression/Options/testsuite-options.at (moved) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Options. - ... Fri, 04 Feb 2011 19:11:51 GMT Frederik Heber [b9bfa6] * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.def (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/AllAtoms/post/allatoms.xyz (moved) * tests/regression/Selection/Atoms/AllAtoms/post/id0_missing.xyz (moved) * tests/regression/Selection/Atoms/AllAtoms/pre/box.xyz (moved) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (moved) * tests/regression/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomByElement/post/test-H_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomByElement/post/test.xyz (moved) * tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz (moved) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (moved) * tests/regression/Selection/Atoms/AtomById/post/empty.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id0_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id0_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id1_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id1_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id2_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id2_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id3_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id3_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id4_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id4_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id5_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id5_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id6_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id6_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id7_missing.xyz (moved) * tests/regression/Selection/Atoms/AtomById/post/id7_present.xyz (moved) * tests/regression/Selection/Atoms/AtomById/pre/test.xyz (moved) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/post/box.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/empty.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/inversesphere.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/sphere.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/post/test.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz (moved) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at (moved) * tests/regression/Selection/Atoms/ClearAtoms/post/id0_missing.xyz (moved) * tests/regression/Selection/Atoms/ClearAtoms/pre/box.xyz (moved) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (moved) * tests/regression/Selection/Molecules/AllMolecules/post/box.xyz (moved) * tests/regression/Selection/Molecules/AllMolecules/post/empty.xyz (moved) * tests/regression/Selection/Molecules/AllMolecules/pre/box.xyz (moved) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at (moved) * tests/regression/Selection/Molecules/ClearMolecules/post/box.xyz (moved) * tests/regression/Selection/Molecules/ClearMolecules/post/empty.xyz (moved) * tests/regression/Selection/Molecules/ClearMolecules/pre/box.xyz (moved) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/benzene.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/benzene_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/empty.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/ethanol.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/ethanol_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/mix.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/water.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/post/water_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/pre/mix.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at (moved) * tests/regression/Selection/Molecules/MoleculeById/post/box.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/post/empty.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/post/id5_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/post/water_id5.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/pre/box.xyz (moved) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at (moved) * tests/regression/Selection/Molecules/MoleculeByName/post/empty.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByName/post/water.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByName/pre/test.xyz (moved) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/post/box.xyz (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/post/empty.xyz (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/post/water.xyz (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/post/water_missing.xyz (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/pre/box.xyz (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at (moved) * tests/regression/Selection/testsuite-selection.at (modified) Changed regression testsuite structure of Selection/Atoms and ... Fri, 04 Feb 2011 19:11:51 GMT Frederik Heber [967b3c] * src/Actions/AtomAction/RotateAroundOriginByAngleAction.def (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.def (modified) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/BondFile/pre/test.conf (moved) * tests/regression/Molecules/BondFile/pre/test.dbond (moved) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (added) * tests/regression/Molecules/Copy/post/test-copy.xyz (moved) * tests/regression/Molecules/Copy/pre/test.xyz (moved) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (added) * tests/regression/Molecules/LinearInterpolationofTrajectories/post/test.conf (moved) * tests/regression/Molecules/LinearInterpolationofTrajectories/pre/test.conf (moved) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (added) * tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz (moved) * tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz (moved) * tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz (moved) * tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz (moved) * tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz (moved) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (added) * tests/regression/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz (moved) * tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz (moved) * tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz (moved) * tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz (moved) * tests/regression/Molecules/RotateAroundSelf/pre/test.xyz (moved) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (added) * tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz (moved) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (added) * tests/regression/Molecules/SaveAdjacency/post/test.adj (moved) * tests/regression/Molecules/SaveAdjacency/pre/test.conf (moved) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (added) * tests/regression/Molecules/SaveBonds/post/test.dbond (moved) * tests/regression/Molecules/SaveBonds/pre/test.conf (added) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (added) * tests/regression/Molecules/SaveTemperature/post/test.ekin (moved) * tests/regression/Molecules/SaveTemperature/pre/test.conf (moved) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (added) * tests/regression/Molecules/Translation-Periodic/post/test.conf (moved) * tests/regression/Molecules/Translation-Periodic/pre/test.conf (moved) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (added) * tests/regression/Molecules/Translation/post/test.conf (moved) * tests/regression/Molecules/Translation/post/test2.conf (moved) * tests/regression/Molecules/Translation/pre/test.conf (moved) * tests/regression/Molecules/Translation/pre/test2.conf (moved) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (added) * tests/regression/Molecules/VerletIntegration/pre/test.conf (moved) * tests/regression/Molecules/VerletIntegration/pre/test.forces (moved) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (added) * tests/regression/Molecules/testsuite-molecules.at (added) * tests/regression/testsuite-molecules.at (deleted) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Molecules. - all numbered ... Fri, 04 Feb 2011 19:10:27 GMT Frederik Heber [70269a] * src/Actions/FragmentationAction/SubgraphDissectionAction.def (modified) * tests/regression/Graph/DepthFirstSearch/post/test.conf (moved) * tests/regression/Graph/DepthFirstSearch/pre/test.conf (moved) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (added) * tests/regression/Graph/SubgraphDissection/pre/test.conf (moved) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (added) * tests/regression/Graph/testsuite-graph.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite-graph.at (deleted) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Graph. - all numbered ... Fri, 04 Feb 2011 19:09:04 GMT Frederik Heber [7811bf] * src/Actions/FragmentationAction/FragmentationAction.def (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/pre/test.conf (moved) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (added) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment0.conf (added) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment0.xyz (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment1.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment1.xyz (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment2.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment2.xyz (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment3.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment3.xyz (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment4.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragment4.xyz (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragmentAdjacency.dat (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragmentForces-Factors.dat (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragmentKeySets.dat (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragmentOrderAtSite.dat (moved) * tests/regression/Fragmentation/FragmentMolecule/post/BondFragmentTE-Factors.dat (moved) * tests/regression/Fragmentation/FragmentMolecule/post/test.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/pre/test.conf (moved) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Changed regression testsuite structure of Fragmentation. - all ... Fri, 04 Feb 2011 19:00:02 GMT Frederik Heber [08e6c8] * tests/regression/Filling/FillVoidWithMolecule/post/empty.xyz (moved) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (moved) * tests/regression/Filling/FillVoidWithMolecule/post/test.conf (moved) * tests/regression/Filling/FillVoidWithMolecule/post/test.xyz (moved) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (moved) * tests/regression/Filling/FillVoidWithMolecule/pre/test.conf (moved) * tests/regression/Filling/FillVoidWithMolecule/pre/water.data (moved) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (moved) * tests/regression/Filling/FillWithMolecule/post/test.conf (moved) * tests/regression/Filling/FillWithMolecule/pre/test.conf (moved) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (moved) * tests/regression/Filling/SuspendInWater/pre/test.conf (moved) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (added) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Filling/testsuite-suspend-in-water.at (deleted) * tests/regression/Makefile.am (modified) Changed regression testsuite structure of Filling. - all numbered ... Fri, 04 Feb 2011 18:57:41 GMT Frederik Heber [8a957e] * src/Actions/WorldAction/AddEmptyBoundaryAction.def (modified) * tests/regression/Domain/AddEmptyBoundary/post/test.conf (moved) * tests/regression/Domain/AddEmptyBoundary/pre/test.conf (moved) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (added) * tests/regression/Domain/CenterInBox/post/test.conf (moved) * tests/regression/Domain/CenterInBox/pre/test.conf (moved) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (added) * tests/regression/Domain/CenterOnEdge/post/test.conf (moved) * tests/regression/Domain/CenterOnEdge/pre/test.conf (moved) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (added) * tests/regression/Domain/ChangeBox/post/test.conf (moved) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (added) * tests/regression/Domain/RepeatBox/post/test-x.xyz (moved) * tests/regression/Domain/RepeatBox/post/test-y.xyz (moved) * tests/regression/Domain/RepeatBox/post/test-z.xyz (moved) * tests/regression/Domain/RepeatBox/post/test.xyz (moved) * tests/regression/Domain/RepeatBox/pre/test.conf (moved) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (added) * tests/regression/Domain/ScaleBox/post/test.conf (moved) * tests/regression/Domain/ScaleBox/pre/test.conf (moved) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (added) * tests/regression/Domain/testsuite-domain.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite-domain.at (deleted) * tests/regression/testsuite.at (modified) Changed regression testsuite structure of Domain. - all numbered ... Fri, 04 Feb 2011 18:57:41 GMT Frederik Heber [ad28ef] * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat (moved) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat (moved) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz (moved) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (moved) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/post/emptybox_histogram.dat (moved) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/post/hydrogenbox_histogram.dat (moved) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-10.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-20.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-5.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/output-10.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/output-20.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/post/output-5.csv (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf (moved) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (moved) * tests/regression/Analysis/PairCorrelation/post/bin_output.csv (moved) * tests/regression/Analysis/PairCorrelation/post/output.csv (moved) * tests/regression/Analysis/PairCorrelation/pre/test.conf (moved) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (added) * tests/regression/Analysis/PointCorrelation/post/bin_output.csv (moved) * tests/regression/Analysis/PointCorrelation/post/output.csv (moved) * tests/regression/Analysis/PointCorrelation/pre/test.conf (moved) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (moved) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/post/bin_output.csv (moved) * tests/regression/Analysis/SurfaceCorrelation/post/output.csv (moved) * tests/regression/Analysis/SurfaceCorrelation/pre/test.conf (moved) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (moved) * tests/regression/Analysis/testsuite-analysis-angular-dipole-correlation-random-distribution.at (deleted) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Makefile.am (modified) Changed regression testsuite structure of Analysis. - all numbered ...