# # ChangeLog for src/Makefile.am # # Generated by Trac 1.4.4 # Dec 28, 2024, 11:16:16 AM Thu, 02 Mar 2017 07:25:41 GMT Frederik Heber [99689b] * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) FIX: Missing JobMarket_LDFLAGS in executables and unit tests. Thu, 02 Mar 2017 07:17:26 GMT Frederik Heber [53ef0d4] * src/Actions/unittests/Makefile.am (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/Summation/Containers/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/RandomNumbers/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) FIX: Missing CodePatterns_LDFLAGS or AM_LDFLAGS or missing boost ... Thu, 02 Mar 2017 07:14:22 GMT Frederik Heber [4ecb2d] * LinearAlgebra/doc/am_doxygen_include.am (deleted) * LinearAlgebra/m4 (deleted) * Makefile.am (modified) * ThirdParty/LinearAlgebra/.gitignore (moved) * ThirdParty/LinearAlgebra/AUTHORS (moved) * ThirdParty/LinearAlgebra/COPYING (moved) * ThirdParty/LinearAlgebra/ChangeLog (moved) * ThirdParty/LinearAlgebra/INSTALL (moved) * ThirdParty/LinearAlgebra/LinearAlgebra-debug.pc.in (moved) * ThirdParty/LinearAlgebra/LinearAlgebra.pc.in (moved) * ThirdParty/LinearAlgebra/Makefile.am (moved) * ThirdParty/LinearAlgebra/NEWS (moved) * ThirdParty/LinearAlgebra/README (moved) * ThirdParty/LinearAlgebra/bootstrap (moved) * ThirdParty/LinearAlgebra/build-aux/README (moved) * ThirdParty/LinearAlgebra/configure.ac (moved) * ThirdParty/LinearAlgebra/doc/Doxyfile (moved) * ThirdParty/LinearAlgebra/doc/Makefile.am (moved) * ThirdParty/LinearAlgebra/doc/am_doxygen_include.am (added) * ThirdParty/LinearAlgebra/libLinearAlgebra_config.h.in (moved) * ThirdParty/LinearAlgebra/m4 (added) * ThirdParty/LinearAlgebra/src/LinearAlgebra/BoxVector.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/BoxVector.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Exceptions.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Line.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Line.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LinePoint.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LinePoint.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LineSegment.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LineSegment.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LineSegmentSet.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LineSegmentSet.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LinearSystemOfEquations.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/LinearSystemOfEquations.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Makefile.am (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/MatrixContent.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/MatrixVector_ops.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/MatrixVector_ops.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Plane.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Plane.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Space.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Space.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Vector.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/Vector.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/VectorContent.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/VectorContent.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/VectorInterface.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/VectorInterface.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/VectorSet.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/defs.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/fast_functions.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/leastsquaremin.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/leastsquaremin.hpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/vector_ops.cpp (moved) * ThirdParty/LinearAlgebra/src/LinearAlgebra/vector_ops.hpp (moved) * ThirdParty/LinearAlgebra/src/documentation/Makefile.am (moved) * ThirdParty/LinearAlgebra/src/documentation/groups.dox (moved) * ThirdParty/LinearAlgebra/src/documentation/lines.dox (moved) * ThirdParty/LinearAlgebra/src/documentation/mainpage.dox (moved) * ThirdParty/LinearAlgebra/src/unittests/LineUnitTest.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/LineUnitTest.hpp (moved) * ThirdParty/LinearAlgebra/src/unittests/LinearSystemOfEquationsUnitTest.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/LinearSystemOfEquationsUnitTest.hpp (moved) * ThirdParty/LinearAlgebra/src/unittests/Makefile.am (moved) * ThirdParty/LinearAlgebra/src/unittests/MatrixContentSymmetricUnitTest.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/MatrixContentSymmetricUnitTest.hpp (moved) * ThirdParty/LinearAlgebra/src/unittests/MatrixContentUnitTest.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/MatrixContentUnitTest.hpp (moved) * ThirdParty/LinearAlgebra/src/unittests/PlaneUnitTest.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/PlaneUnitTest.hpp (moved) * ThirdParty/LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.hpp (moved) * ThirdParty/LinearAlgebra/src/unittests/TestRunnerMain.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/UnitTestMain.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/VectorContentUnitTest.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/VectorContentUnitTest.hpp (moved) * ThirdParty/LinearAlgebra/src/unittests/VectorSetUnitTest.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/VectorSetUnitTest.hpp (moved) * ThirdParty/LinearAlgebra/src/unittests/VectorUnitTest.cpp (moved) * ThirdParty/LinearAlgebra/src/unittests/VectorUnitTest.hpp (moved) * ThirdParty/LinearAlgebra/tests/CodeChecks/Makefile.am (moved) * ThirdParty/LinearAlgebra/tests/CodeChecks/atlocal.in (moved) * ThirdParty/LinearAlgebra/tests/CodeChecks/testsuite-config_h.at (moved) * ThirdParty/LinearAlgebra/tests/CodeChecks/testsuite-date_in_dox.at (moved) * ThirdParty/LinearAlgebra/tests/CodeChecks/testsuite-header-dist.at (moved) * ThirdParty/LinearAlgebra/tests/CodeChecks/testsuite-memdebug.at (moved) * ThirdParty/LinearAlgebra/tests/CodeChecks/testsuite-project-disclaimer.at (moved) * ThirdParty/LinearAlgebra/tests/CodeChecks/testsuite.at (moved) * configure.ac (modified) * src/Analysis/unittests/Makefile.am (modified) * src/Atom/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Filling/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/Makefile.am (modified) * src/FunctionApproximation/unittests/Makefile.am (modified) * src/Graph/unittests/Makefile.am (modified) * src/Jobs/Makefile.am (modified) * src/LinkedCell/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Parameters/unittests/Makefile.am (modified) * src/Parser/Parameters/unittests/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/Potentials/Specifics/unittests/Makefile.am (modified) * src/Potentials/unittests/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Tesselation/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) Moved LinearAlgebra sub-package into ThirdParty folder. - needed to ... Thu, 11 Feb 2016 08:07:12 GMT Frederik Heber [eb6552] * src/Makefile.am (modified) * src/MoleculeListClass.hpp (deleted) * src/moleculelist.cpp (deleted) Deleted MoleculeListClass. - finally ... some veeeery old legacy ... Thu, 11 Feb 2016 08:06:49 GMT Frederik Heber [d4ba3f] * src/Atom/AtomObserver.cpp (modified) * src/Atom/AtomObserver.hpp (modified) * src/Atom/atom.cpp (modified) * src/EntityObserver.hpp (added) * src/EntityObserver_impl.hpp (added) * src/LinkedCell/unittests/Makefile.am (modified) * src/LinkedCell/unittests/stubs/AtomObserverStub.cpp (deleted) * src/Makefile.am (modified) * src/MoleculeObserver.cpp (modified) * src/MoleculeObserver.hpp (modified) * src/molecule.cpp (modified) Extracted common code out of Molecule/AtomObserver into ... Thu, 11 Feb 2016 08:06:49 GMT Frederik Heber [5d8f4f] * src/Atom/AtomObserver.hpp (modified) * src/Makefile.am (modified) * src/MoleculeObserver.cpp (added) * src/MoleculeObserver.hpp (added) * src/cleanUp.cpp (modified) * src/molecule.cpp (modified) Added MoleculeObserver as pendant to AtomObserver for molecules. Sun, 11 Oct 2015 07:11:15 GMT Frederik Heber [c20839] * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Jobs/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Plotting/Makefile.am (modified) FIX: Shared libraries's Makefile.am rules are now consistent. - ... Sat, 25 Jul 2015 13:02:11 GMT Frederik Heber [7d0a4e] * configure.ac (modified) * src/Makefile.am (modified) * src/ThreadGuard.hpp (added) * src/builder_init.cpp (modified) * src/builder_init.hpp (modified) Storing the id of the main thread in static global variable. - this ... Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [a58c16] * src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/GraphAction/CorrectBondDegreeAction.cpp (modified) * src/Actions/GraphAction/CreateAdjacencyAction.cpp (modified) * src/Actions/GraphAction/DestroyAdjacencyAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.def (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.def (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/AtomByElementAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.def (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp (modified) * src/Actions/SelectionAction/Atoms/NotAtomByElementAction.def (modified) * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Analysis/analysis_correlation.hpp (modified) * src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * src/Atom/unittests/CopyAtomsInterfaceUnitTest.cpp (modified) * src/Descriptors/AtomNameDescriptor.cpp (added) * src/Descriptors/AtomNameDescriptor.hpp (added) * src/Descriptors/AtomNameDescriptor_impl.hpp (added) * src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) * src/Filling/unittests/ClusterUnitTest.cpp (modified) * src/Filling/unittests/FillerUnitTest.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Graph/DepthFirstSearchAnalysis.cpp (modified) * src/Makefile.am (modified) * src/Parameters/Specifics/Value_atom.cpp (modified) * src/Parameters/Validators/Specific/TimeStepPresentValidator.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/XmlParser.cpp (modified) * src/Parser/XyzParser.cpp (modified) * src/Parser/unittests/ParserPsi3UnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/UIElements/Qt4/Query/AtomQtQuery.cpp (modified) * src/UIElements/Views/Qt4/QtElementList.cpp (modified) Replaced World::getAllAtoms() by const version where possible. Thu, 21 Aug 2014 06:43:46 GMT Frederik Heber [748fc7] * src/Actions/unittests/Makefile.am (modified) * src/Atom/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Element/unittests/Makefile.am (modified) * src/Filling/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Homology/unittests/Makefile.am (modified) * src/Fragmentation/Summation/Containers/unittests/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/unittests/Makefile.am (modified) * src/FunctionApproximation/unittests/Makefile.am (modified) * src/Graph/unittests/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/LinkedCell/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/unittests/Makefile.am (modified) * src/Parser/Parameters/unittests/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/Potentials/Specifics/unittests/Makefile.am (modified) * src/Potentials/unittests/Makefile.am (modified) * src/RandomNumbers/Makefile.am (modified) * src/RandomNumbers/unittests/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Tesselation/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/builder_init.cpp (modified) * src/unittests/Makefile.am (modified) libMolecuilder is now a shared library. - linking error ... Wed, 20 Aug 2014 12:59:14 GMT Frederik Heber [3b35e7] * LinearAlgebra/src/LinearAlgebra/Makefile.am (modified) * LinearAlgebra/src/unittests/Makefile.am (modified) * configure.ac (modified) * m4/boost.m4 (modified) * m4/qwt.m4 (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Summation/Containers/Makefile.am (modified) * src/Fragmentation/Summation/Containers/unittests/Makefile.am (modified) * src/Fragmentation/Summation/Converter/Makefile.am (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/Makefile.am (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/RandomNumbers/Makefile.am (modified) * src/RandomNumbers/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Plotting/Makefile.am (modified) * src/unittests/Makefile.am (modified) * tests/JobMarket/Makefile.am (modified) Fixes due to update to Ubuntu 14.04. - subdir-objects is default ... Wed, 20 Aug 2014 12:58:30 GMT Frederik Heber [1a48d2] * src/Actions/AtomAction/RemoveAction.def (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (added) * src/Actions/MoleculeAction/ForceAnnealingAction.def (added) * src/Actions/MoleculeAction/ForceAnnealingAction.hpp (added) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Dynamics/ForceAnnealing.hpp (added) * src/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/ForceAnnealing/post/test-undo.conf (added) * tests/regression/Molecules/ForceAnnealing/post/test.conf (added) * tests/regression/Molecules/ForceAnnealing/pre/test.conf (added) * tests/regression/Molecules/ForceAnnealing/pre/test.forces (added) * tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Added ForceAnnealingAction. - also added regression test. - ... Wed, 20 Aug 2014 12:58:28 GMT Frederik Heber [51cdfd] * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Dynamics/AtomicForceManipulator.hpp (added) * src/Dynamics/MinimiseConstrainedPotential.cpp (modified) * src/Dynamics/MinimiseConstrainedPotential.hpp (modified) * src/Dynamics/VerletForceIntegration.hpp (modified) * src/Makefile.am (modified) Extracted common functions from VerletForceIntegration into ... Thu, 14 Aug 2014 14:49:51 GMT Frederik Heber [fec597] * src/Makefile.am (modified) * src/Tesselation/Makefile.am (added) Added new convenience library libMolecuilderTesselation. - we need ... Sun, 13 Jul 2014 07:41:14 GMT Frederik Heber [2e584e] * configure.ac (modified) * src/Fragmentation/analyzer.cpp (deleted) * src/Fragmentation/datacreator.cpp (deleted) * src/Fragmentation/datacreator.hpp (deleted) * src/Fragmentation/joiner.cpp (deleted) * src/Makefile.am (modified) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaForces-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinMeanMaxTotalForce-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/DeltaSimTime-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/Forces-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/Makefile (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.dat 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tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.dat (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.pyx (deleted) * tests/Fragmentations/Analyzing/heptan/post/plots/MinMeanMaxTotalForce-Order.pyx (deleted) * 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tests/Fragmentations/Joining/heptan/pre/BondFragmentKeySets.dat (deleted) * tests/Fragmentations/Joining/heptan/pre/pcp.energy.all (deleted) * tests/Fragmentations/Joining/heptan/pre/pcp.forces.all (deleted) * tests/Fragmentations/Joining/heptan/pre/pcp.speed (deleted) * tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at (deleted) * tests/Fragmentations/Makefile.am (modified) * tests/Fragmentations/analyzer.in (deleted) * tests/Fragmentations/joiner.in (deleted) * tests/Fragmentations/testsuite.at (modified) Removed (very) old joiner and analyzer programs. - they are not ... Fri, 27 Jun 2014 21:32:55 GMT Frederik Heber [7f8c9a] * src/Makefile.am (modified) * src/cleanUp.cpp (modified) FIX: Need to purge FragmentationResultContainer. - otherwise ... Fri, 27 Jun 2014 21:32:55 GMT Frederik Heber [786d28] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Makefile.am (modified) * src/Jobs/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) Lib..FragmentationAutomation and lib..Jobs now also compiled without ... Tue, 20 May 2014 08:47:10 GMT Frederik Heber [cc6e5c] * src/Actions/AnalysisAction/CalculateBoundingBoxAction.def (deleted) * src/Actions/AnalysisAction/CalculateBoundingBoxAction.hpp (deleted) * src/Actions/AnalysisAction/CalculateCellVolumeAction.def (deleted) * src/Actions/AnalysisAction/CalculateCellVolumeAction.hpp (deleted) * src/Actions/AnalysisAction/CalculateMolarMassAction.def (deleted) * src/Actions/AnalysisAction/CalculateMolarMassAction.hpp (deleted) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/Reaction.hpp (deleted) * src/Actions/Reaction_impl.hpp (deleted) * src/Actions/Reaction_impl_header.hpp (deleted) * src/Actions/Reaction_impl_pre.hpp (deleted) * src/Actions/pyMoleCuilder.cpp (deleted) * src/Makefile.am (modified) * src/Python/Makefile.am (modified) * src/Python/PythonScripting_impl.hpp (modified) * src/Python/exit.cpp (added) * src/Python/getBoundingBox.cpp (moved) * src/Python/getDomainVolume.cpp (moved) * src/Python/getSelectedMolarMass.cpp (moved) * src/Python/modules.hpp (added) * src/Python/reinit.cpp (added) * tests/Python/ReturnValueActions/testsuite-python-returnvalueactions.at (modified) * tests/regression/Analysis/CalculateBoundingBox/testsuite-analysis-calculate-bounding-box.at (deleted) * tests/regression/Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at (deleted) * tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz (deleted) * tests/regression/Analysis/CalculateMolarMass/pre/water.xyz (deleted) * tests/regression/Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at (deleted) * tests/regression/Analysis/testsuite-analysis.at (modified) * tests/regression/Makefile.am (modified) * utils/Python/boxmaker.py.in (modified) Replaced Reactions by simple function exported to pyMoleCuilder. - ... Thu, 19 Sep 2013 20:24:28 GMT Frederik Heber [87ec81] * src/Actions/ShapeAction/CombineShapesAction.cpp (modified) * src/Actions/ShapeAction/CreateShapeAction.cpp (modified) * src/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/ShapeRegistry.cpp (modified) * src/Shapes/ShapeRegistry.hpp (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Shapes/unittests/stubs/WorldSelectedMoleculesStub.cpp (added) * src/Shapes/unittests/stubs/moleculeStub.cpp (added) ShapeFactory removed from libMolecuilderShapes. - Factory is right ... Thu, 19 Sep 2013 20:23:53 GMT Frederik Heber [7e3f11a] * src/Makefile.am (modified) * src/Python/Makefile.am (added) * src/Python/PythonScripting.cpp (added) * src/Python/PythonScripting.hpp (added) * src/Python/PythonScripting_impl.hpp (moved) * src/UIElements/Makefile.am (modified) * src/builder_init.cpp (modified) Moved PythonScripting into own folder and created convenience ... Thu, 15 Aug 2013 08:40:56 GMT Frederik Heber [049d4a] * src/Jobs/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) FIX: libMolecuilderUI's dependencies are now completely satisfied. ... Mon, 12 Aug 2013 11:30:33 GMT Frederik Heber [353326] * src/Atom/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Filling/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) FIX: Changed LIBADDs and LDADDs to get rid of libtool patching. - ... Fri, 03 May 2013 11:58:26 GMT Frederik Heber [48d20d] * configure.ac (modified) * src/Actions/FragmentationAction/FitPotentialAction.cpp (added) * src/Actions/FragmentationAction/FitPotentialAction.def (added) * src/Actions/FragmentationAction/FitPotentialAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/LevMartester.cpp (deleted) * src/Makefile.am (modified) * src/documentation/constructs/constructs.dox (modified) * src/documentation/constructs/potentials.dox (modified) * src/documentation/install.dox (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/FitPotential/pre/angle_homology.dat (added) * tests/regression/Fragmentation/FitPotential/pre/length_homology.dat (added) * tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/testsuite.at (modified) Added new action FitPotentialAction to fit empirical potentials. - ... Wed, 17 Apr 2013 18:56:04 GMT Frederik Heber [feb5d0] * src/Descriptors/AtomDescriptor.hpp (modified) * src/Descriptors/DescriptorBase.hpp (modified) * src/Descriptors/MoleculeDescriptor.hpp (modified) * src/Descriptors/SelectiveConstIterator.hpp (added) * src/Descriptors/SelectiveConstIterator_impl.hpp (added) * src/Makefile.am (modified) * src/World.cpp (modified) * src/World.hpp (modified) Added SelectiveConstIterator, allows for constant iteration over ... Mon, 15 Apr 2013 18:13:22 GMT Frederik Heber [fbf143] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.hpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Homology/HomologyContainer.hpp (modified) * src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/SetValues/unittests/Makefile.am (deleted) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (moved) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp (moved) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (moved) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp (moved) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (moved) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp (moved) * src/Fragmentation/Summation/Containers/MPQCData.cpp (moved) * src/Fragmentation/Summation/Containers/MPQCData.hpp (moved) * src/Fragmentation/Summation/Containers/MPQCDataFused.hpp (moved) * src/Fragmentation/Summation/Containers/MPQCDataMap.hpp (moved) * src/Fragmentation/Summation/Containers/MPQCData_printKeyNames.hpp (moved) * src/Fragmentation/Summation/Containers/Makefile.am (moved) * src/Fragmentation/Summation/Containers/VMGData.cpp (moved) * src/Fragmentation/Summation/Containers/VMGData.hpp (moved) * src/Fragmentation/Summation/Containers/VMGDataFused.hpp (moved) * src/Fragmentation/Summation/Containers/VMGDataMap.hpp (moved) * src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (moved) * src/Fragmentation/Summation/Containers/createMatrixNrLookup.cpp (moved) * src/Fragmentation/Summation/Containers/createMatrixNrLookup.hpp (moved) * src/Fragmentation/Summation/Containers/extractJobIds.hpp (moved) * src/Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.cpp (moved) * src/Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.hpp (moved) * src/Fragmentation/Summation/Containers/unittests/Makefile.am (moved) * src/Fragmentation/Summation/Converter/DataConverter.hpp (moved) * src/Fragmentation/Summation/Converter/Makefile.am (moved) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/SetValues/Fragment.cpp (moved) * src/Fragmentation/Summation/SetValues/Fragment.hpp (moved) * src/Fragmentation/Summation/SetValues/Histogram.cpp (moved) * src/Fragmentation/Summation/SetValues/Histogram.hpp (moved) * src/Fragmentation/Summation/SetValues/IndexedVectors.cpp (moved) * src/Fragmentation/Summation/SetValues/IndexedVectors.hpp (moved) * src/Fragmentation/Summation/SetValues/Makefile.am (moved) * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (moved) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (moved) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (moved) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp (moved) * src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp (moved) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (moved) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp (moved) * src/Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.cpp (moved) * src/Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.hpp (moved) * src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.cpp (moved) * src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.hpp (moved) * src/Fragmentation/Summation/SetValues/unittests/Makefile.am (added) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.cpp (moved) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.hpp (moved) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (moved) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.hpp (moved) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) * src/Fragmentation/parseKeySetFile.cpp (moved) * src/Fragmentation/parseKeySetFile.hpp (moved) * src/Fragmentation/unittests/Makefile.am (modified) * src/FunctionApproximation/Extractors.hpp (modified) * src/FunctionApproximation/TrainingData.cpp (modified) * src/Jobs/InterfaceVMGDebugGridJob.hpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCCommandJob.hpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGDebugGridJob.hpp (modified) * src/Jobs/VMGJob.hpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) * src/LevMartester.cpp (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/unittests/Makefile.am (modified) Placed Containers, Converter, and SetValues as subfolders into ... Mon, 15 Apr 2013 18:13:22 GMT Frederik Heber [8e84fe] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.cpp (modified) * src/Fragmentation/Automation/FragmentJobQueue.hpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Automation/SpecificFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Containers/FragmentationChargeDensity.cpp (moved) * src/Fragmentation/Containers/FragmentationChargeDensity.hpp (moved) * src/Fragmentation/Containers/FragmentationLongRangeResults.cpp (moved) * src/Fragmentation/Containers/FragmentationLongRangeResults.hpp (moved) * src/Fragmentation/Containers/FragmentationShortRangeResults.cpp (moved) * src/Fragmentation/Containers/FragmentationShortRangeResults.hpp (moved) * src/Fragmentation/Containers/MPQCData.cpp (moved) * src/Fragmentation/Containers/MPQCData.hpp (moved) * src/Fragmentation/Containers/MPQCDataFused.hpp (moved) * src/Fragmentation/Containers/MPQCDataMap.hpp (moved) * src/Fragmentation/Containers/MPQCData_printKeyNames.hpp (moved) * src/Fragmentation/Containers/Makefile.am (added) * src/Fragmentation/Containers/VMGData.cpp (moved) * src/Fragmentation/Containers/VMGData.hpp (moved) * src/Fragmentation/Containers/VMGDataFused.hpp (moved) * src/Fragmentation/Containers/VMGDataMap.hpp (moved) * src/Fragmentation/Containers/VMGData_printKeyNames.hpp (moved) * src/Fragmentation/Containers/createMatrixNrLookup.cpp (moved) * src/Fragmentation/Containers/createMatrixNrLookup.hpp (moved) * src/Fragmentation/Containers/extractJobIds.hpp (moved) * src/Fragmentation/Containers/parseKeySetFile.cpp (moved) * src/Fragmentation/Containers/parseKeySetFile.hpp (moved) * src/Fragmentation/Containers/unittests/MPQCDataUnitTest.cpp (moved) * src/Fragmentation/Containers/unittests/MPQCDataUnitTest.hpp (moved) * src/Fragmentation/Containers/unittests/Makefile.am (added) * src/Fragmentation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCCommandJob.hpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGJob.hpp (modified) * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/unittests/Makefile.am (modified) Moved ...Data and all related classes into new subfolder Containers. ... Mon, 15 Apr 2013 18:13:22 GMT Frederik Heber [7b0494] * src/Fragmentation/Automation/FragmentationChargeDensity.hpp (modified) * src/Fragmentation/Automation/FragmentationLongRangeResults.hpp (modified) * src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/SetValues/Makefile.am (modified) * src/Fragmentation/SetValues/SamplingGrid.cpp (moved) * src/Fragmentation/SetValues/SamplingGrid.hpp (moved) * src/Fragmentation/SetValues/SamplingGridProperties.cpp (moved) * src/Fragmentation/SetValues/SamplingGridProperties.hpp (moved) * src/Fragmentation/SetValues/SamplingGrid_inline.hpp (moved) * src/Fragmentation/SetValues/unittests/Makefile.am (modified) * src/Fragmentation/SetValues/unittests/SamplingGridPropertiesUnitTest.cpp (moved) * src/Fragmentation/SetValues/unittests/SamplingGridPropertiesUnitTest.hpp (moved) * src/Fragmentation/SetValues/unittests/SamplingGridUnitTest.cpp (moved) * src/Fragmentation/SetValues/unittests/SamplingGridUnitTest.hpp (moved) * src/Jobs/Grid/Makefile.am (deleted) * src/Jobs/Grid/unittests/Makefile.am (deleted) * src/Jobs/InterfaceVMGDebugGridJob.hpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGData.hpp (modified) * src/Jobs/VMGDebugGridJob.hpp (modified) * src/Jobs/VMGJob.hpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) * src/Makefile.am (modified) * src/unittests/Makefile.am (modified) Moved SamplingGrid... over to Fragmentation/SetValues. - adapted ... Wed, 13 Feb 2013 15:47:46 GMT Frederik Heber [4d4ef8] * src/Jobs/MPQCCommandJob_binding.hpp (added) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGDebugGridJob_binding.hpp (added) * src/Jobs/VMGJob_binding.hpp (added) * src/Makefile.am (modified) * src/Server.cpp (modified) * src/poolworker.cpp (modified) FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker. ... Wed, 19 Dec 2012 15:26:11 GMT Frederik Heber [f48ad3] * src/LevMartester.cpp (modified) * src/Makefile.am (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) * src/Potentials/Specifics/PairPotential_Morse.hpp (modified) LevMartester now uses FunctionModel::setParameter() to set initial ... Wed, 19 Dec 2012 15:25:30 GMT Frederik Heber [c62f96] * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/LevMartester.cpp (modified) * src/Makefile.am (modified) LevMartester uses now FunctionApproximation. Wed, 19 Dec 2012 15:25:30 GMT Frederik Heber [66cfc7] * src/FunctionApproximation/FunctionApproximation.cpp (added) * src/FunctionApproximation/FunctionApproximation.hpp (added) * src/FunctionApproximation/FunctionArgument.hpp (added) * src/FunctionApproximation/FunctionModel.hpp (added) * src/FunctionApproximation/Makefile.am (added) * src/Makefile.am (modified) Added new class FunctionApproximation that encapsulates the LevMar ... Wed, 19 Dec 2012 15:25:03 GMT Frederik Heber [f06d52] * configure.ac (modified) * m4/ax_blas.m4 (added) * m4/ax_lapack.m4 (added) * src/LevMartester.cpp (added) * src/Makefile.am (modified) Added LevMartester that employs levmar package for non-linear ... Sun, 16 Dec 2012 19:47:28 GMT Frederik Heber [fe0355] * src/Fragmentation/Homology/HomologyGraph_getFromKeysetStub.cpp (moved) * src/Fragmentation/Homology/unittests/Makefile.am (modified) * src/Fragmentation/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) Split HomologyGraph_getFromKeyset module off from ... Sun, 16 Dec 2012 19:47:27 GMT Frederik Heber [6bb72a] * src/Makefile.am (modified) * src/Potentials/EmpiricalPotential.hpp (added) * src/Potentials/Makefile.am (added) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (added) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (added) * src/Potentials/helpers.hpp (added) Added general interface EmpiricalPotential and a first potential, the ... Fri, 14 Dec 2012 17:39:40 GMT Frederik Heber [37ce5d] * src/Makefile.am (modified) FIX: Switched SYSTEM and FILESYSTEM libs in LDADD in src/Makefile.am. Fri, 14 Dec 2012 14:29:09 GMT Frederik Heber [14de8e1] * src/Makefile.am (modified) * src/PythonScripting.hpp (added) * src/builder_init.cpp (modified) Molecuilder parses and executes python script 'molecuilder.py' prior ... Mon, 10 Dec 2012 10:10:19 GMT Frederik Heber [ffe057] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/MPQCFragmentController.cpp (added) * src/Fragmentation/Automation/MPQCFragmentController.hpp (added) * src/Fragmentation/Automation/Makefile.am (added) * src/Fragmentation/Automation/SpecificFragmentController.cpp (added) * src/Fragmentation/Automation/SpecificFragmentController.hpp (added) * src/Fragmentation/Automation/SpecificFragmentController_impl.hpp (added) * src/Fragmentation/Automation/VMGFragmentController.cpp (added) * src/Fragmentation/Automation/VMGFragmentController.hpp (added) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) Added SpecificFragmentController and subclasses that contain ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber [0398bd] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Converter/DataConverter.hpp (added) * src/Fragmentation/Converter/Makefile.am (added) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (added) * src/Fragmentation/Summation/SumUpPerLevel.hpp (added) * src/Makefile.am (modified) Moved ConvertDataTo and ..SumUpPerLevel into distinct header files. Tue, 20 Nov 2012 11:04:12 GMT Frederik Heber [36bb2d] * configure.ac (modified) * m4/lx_find_mpi.m4 (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/KeySetsContainer.cpp (modified) * src/Fragmentation/KeySetsContainer.hpp (modified) * src/Fragmentation/SetValues/Histogram.cpp (modified) * src/Fragmentation/SetValues/Histogram.hpp (modified) * src/Fragmentation/SetValues/IndexedVectors.cpp (modified) * src/Fragmentation/SetValues/IndexedVectors.hpp (modified) * src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.cpp (modified) * src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.hpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (added) * src/Fragmentation/Summation/AllLevelSummator.hpp (moved) * src/Fragmentation/Summation/HeaderPrinter.hpp (added) * src/Fragmentation/Summation/IndexSetContainer.cpp (added) * src/Fragmentation/Summation/IndexSetContainer.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (added) * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/SubsetMap.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (added) * src/Fragmentation/Summation/Summation_impl.hpp (added) * src/Fragmentation/Summation/Summator.hpp (modified) * src/Fragmentation/Summation/ValuePrinter.hpp (added) * src/Fragmentation/Summation/ZeroInstance.hpp (added) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/SummationUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SummationUnitTest.hpp (added) * src/Fragmentation/Summation/writeTable.hpp (added) * src/Fragmentation/analyzer.cpp (modified) * src/Fragmentation/joiner.cpp (modified) * src/Jobs/Grid/Makefile.am (added) * src/Jobs/Grid/SamplingGrid.cpp (added) * src/Jobs/Grid/SamplingGrid.hpp (added) * src/Jobs/Grid/SamplingGridProperties.cpp (added) * src/Jobs/Grid/SamplingGridProperties.hpp (added) * src/Jobs/Grid/unittests/Makefile.am (added) * src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp (added) * src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.hpp (added) * src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (added) * src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp (added) * src/Jobs/InterfaceVMGJob.cpp (added) * src/Jobs/InterfaceVMGJob.hpp (added) * src/Jobs/MPQCData.cpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/MPQCDataFused.hpp (modified) * src/Jobs/MPQCDataMap.hpp (modified) * src/Jobs/MPQCData_printKeyNames.hpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGData.cpp (added) * src/Jobs/VMGData.hpp (added) * src/Jobs/VMGJob.cpp (added) * src/Jobs/VMGJob.hpp (added) * src/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/unittests/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) Merge branch 'VMGJob_SamplingNucleiCharges' into Candidate_v1.3.5 Mon, 19 Nov 2012 10:27:51 GMT Frederik Heber [d61161] * Makefile.am (modified) * configure.ac (modified) * data/Makefile.am (added) * data/icons/Makefile.am (added) * data/icons/icon_select_atom.png (added) * data/icons/icon_select_atom.svg (added) * data/icons/icon_select_molecule.png (added) * data/icons/icon_select_molecule.svg (added) * data/icons/icon_view_stereo.png (added) * data/icons/icon_view_stereo.svg (added) * data/icons/logos.qrc (added) * src/Actions/FillAction/FillSurfaceAction.cpp (moved) * src/Actions/FillAction/FillSurfaceAction.def (moved) * src/Actions/FillAction/FillSurfaceAction.hpp (moved) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.def (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (moved) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.def (added) * src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.hpp (added) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.def (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.hpp (deleted) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp (moved) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.def (added) * src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.hpp (added) * src/Actions/SelectionAction/Shapes/AllShapesAction.cpp (added) * src/Actions/SelectionAction/Shapes/AllShapesAction.def (added) * src/Actions/SelectionAction/Shapes/AllShapesAction.hpp (added) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.cpp (added) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.def (added) * src/Actions/SelectionAction/Shapes/NotAllShapesAction.hpp (added) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.cpp (added) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.def (added) * src/Actions/SelectionAction/Shapes/NotShapeByNameAction.hpp (added) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.cpp (added) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.def (added) * src/Actions/SelectionAction/Shapes/ShapeByNameAction.hpp (added) * src/Actions/ShapeAction/CombineShapesAction.cpp (added) * src/Actions/ShapeAction/CombineShapesAction.def (added) * src/Actions/ShapeAction/CombineShapesAction.hpp (added) * src/Actions/ShapeAction/CreateShapeAction.cpp (added) * src/Actions/ShapeAction/CreateShapeAction.def (added) * src/Actions/ShapeAction/CreateShapeAction.hpp (added) * src/Actions/ShapeAction/RemoveShapeAction.cpp (added) * src/Actions/ShapeAction/RemoveShapeAction.def (added) * src/Actions/ShapeAction/RemoveShapeAction.hpp (added) * src/Makefile.am (modified) * src/Parameters/Makefile.am (modified) * src/Parameters/Validators/DiscreteValidator.hpp (modified) * src/Parameters/Validators/Ops_Validator_impl.hpp (modified) * src/Parameters/Validators/STLVectorValidator.hpp (modified) * src/Parameters/Validators/Specific/BoundaryConditionValidator.cpp (modified) * src/Parameters/Validators/Specific/BoundaryConditionValidator.hpp (modified) * src/Parameters/Validators/Specific/ParserTypeValidator.cpp (modified) * src/Parameters/Validators/Specific/ParserTypeValidator.hpp (modified) * src/Parameters/Validators/Specific/RandomNumberValidators.cpp (modified) * src/Parameters/Validators/Specific/RandomNumberValidators.hpp (modified) * src/Parameters/Validators/Specific/ShapeNameValidator.cpp (added) * src/Parameters/Validators/Specific/ShapeNameValidator.hpp (added) * src/Parameters/Validators/Specific/ShapeOpValidator.cpp (added) * src/Parameters/Validators/Specific/ShapeOpValidator.hpp (added) * src/Parameters/Validators/Specific/ShapeTypeValidator.cpp (added) * src/Parameters/Validators/Specific/ShapeTypeValidator.hpp (added) * src/Shapes/BaseShapes.cpp (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/Shape.cpp (modified) * src/Shapes/Shape.hpp (modified) * src/Shapes/ShapeFactory.cpp (added) * src/Shapes/ShapeFactory.hpp (added) * src/Shapes/ShapeRegistry.cpp (added) * src/Shapes/ShapeRegistry.hpp (added) * src/Shapes/ShapeType.hpp (modified) * src/Shapes/unittests/Makefile.am (modified) * src/Shapes/unittests/ShapeFactoryUnitTest.cpp (added) * src/Shapes/unittests/ShapeFactoryUnitTest.hpp (added) * src/Shapes/unittests/ShapeRegistryUnitTest.cpp (added) * src/Shapes/unittests/ShapeRegistryUnitTest.hpp (added) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Qt4/Query/AtomsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/DoublesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/ElementsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/IntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/MoleculesQtQuery.cpp (modified) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Qt4/Query/QtQueryList.hpp (modified) * src/UIElements/Qt4/Query/StringQtQuery.cpp (modified) * src/UIElements/Qt4/Query/StringsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntQtQuery.cpp (modified) * src/UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/VectorsQtQuery.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.cpp (added) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_shape.hpp (added) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) * src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) * src/UIElements/Views/Qt4/QtShapeController.cpp (added) * src/UIElements/Views/Qt4/QtShapeController.hpp (added) * src/UIElements/Views/Qt4/QtShapeList.cpp (added) * src/UIElements/Views/Qt4/QtShapeList.hpp (added) * src/cleanUp.cpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at (modified) * 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-select-atoms-inside-tiny-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) Merge branch 'michi-list-query-validator' into stable Fri, 16 Nov 2012 11:10:57 GMT Frederik Heber [5b991a] * Makefile.am (modified) * configure.ac (modified) * data/Makefile.am (added) * data/icons/Makefile.am (added) * data/icons/logos.qrc (added) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) compile icons into the executable Wed, 14 Nov 2012 10:02:52 GMT Frederik Heber [4adfba] * src/Jobs/Grid/Makefile.am (added) * src/Jobs/Makefile.am (modified) * src/Makefile.am (modified) LibMolecuilderJobsGrid is now a distinct convenience library, however ... Mon, 12 Nov 2012 16:04:54 GMT Frederik Heber [e06820] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Histogram/unittests/Makefile.am (deleted) * src/Fragmentation/SetValues/Histogram.cpp (moved) * src/Fragmentation/SetValues/Histogram.hpp (moved) * src/Fragmentation/SetValues/Makefile.am (moved) * src/Fragmentation/SetValues/unittests/HistogramUnitTest.cpp (moved) * src/Fragmentation/SetValues/unittests/HistogramUnitTest.hpp (moved) * src/Fragmentation/SetValues/unittests/Makefile.am (added) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/unittests/Makefile.am (modified) Renamed Fragmentation/Histogram/ -> Fragmentation/SetValues/ - also ... Thu, 08 Nov 2012 13:13:51 GMT Frederik Heber [c4fd03] * src/Fragmentation/Histogram/Histogram.cpp (added) * src/Fragmentation/Histogram/Histogram.hpp (added) * src/Fragmentation/Histogram/Makefile.am (added) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.cpp (added) * src/Fragmentation/Histogram/unittests/HistogramUnitTest.hpp (added) * src/Fragmentation/Histogram/unittests/Makefile.am (added) * src/Makefile.am (modified) * src/unittests/Makefile.am (modified) Added rudimentary Histogram class. - we still lack operator+=() and ... Thu, 08 Nov 2012 13:13:50 GMT Frederik Heber [e920061] * Makefile.am (modified) * configure.ac (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/unittests/Makefile.am (modified) libMolecuilderFagmentationSummation is now just a normal convenience ... Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber [eb0d77] * src/Actions/unittests/Makefile.am (modified) * src/Analysis/unittests/Makefile.am (modified) * src/Atom/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Filling/unittests/Makefile.am (modified) * src/Graph/unittests/Makefile.am (modified) * src/LinkedCell/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/Tesselation/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) FIX: Shared library libMolecuilderJobs needs to be given explicitly ... Wed, 26 Sep 2012 17:24:47 GMT Frederik Heber [158c3d9] * src/Makefile.am (modified) FIX: Removed out-dated libmenu.a in src/Makefile.am. Wed, 11 Jul 2012 13:02:17 GMT Frederik Heber [bd81f9] * configure.ac (modified) * m4/ax_jobmarket.m4 (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (added) * src/Actions/FragmentationAction/FragmentationAutomationAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/unittests/stubs/DummyUI.hpp (modified) * src/Atom/atom_observable.cpp (modified) * src/ControllerOptions_MPQCCommandJob.cpp (added) * src/ControllerOptions_MPQCCommandJob.hpp (added) * src/Fragmentation/MatrixContainer.cpp (modified) * src/Fragmentation/MatrixContainer.hpp (modified) * src/Jobs/MPQCCommandJob.cpp (added) * src/Jobs/MPQCCommandJob.hpp (added) * src/Jobs/MPQCCommandJob_MPQCData.cpp (added) * src/Jobs/MPQCCommandJob_MPQCData.hpp (added) * src/Jobs/Makefile.am (added) * src/Jobs/unittests/MPQCCommandJobUnitTest.cpp (added) * src/Jobs/unittests/MPQCCommandJobUnitTest.hpp (added) * src/Jobs/unittests/MPQCDataUnitTest.cpp (added) * src/Jobs/unittests/MPQCDataUnitTest.hpp (added) * src/Jobs/unittests/Makefile.am (added) * src/Makefile.am (modified) * src/Server.cpp (added) * src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp (modified) * src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.cpp (modified) * src/UIElements/CommandLineUI/CommandLineDialog.hpp (modified) * src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp (modified) * src/UIElements/CommandLineUI/Query/FilesCommandLineQuery.cpp (added) * src/UIElements/Dialog.cpp (modified) * src/UIElements/Dialog.hpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtDialog.cpp (modified) * src/UIElements/Qt4/QtDialog.hpp (modified) * src/UIElements/Qt4/Query/FilesQtQuery.cpp (added) * src/UIElements/Qt4/Query/QtQuery.hpp (modified) * src/UIElements/Query/FilesQuery.cpp (added) * src/UIElements/TextUI/Query/FileTextQuery.cpp (modified) * src/UIElements/TextUI/Query/FilesTextQuery.cpp (added) * src/UIElements/TextUI/Query/TextQuery.hpp (modified) * src/UIElements/TextUI/TextDialog.cpp (modified) * src/UIElements/TextUI/TextDialog.hpp (modified) * src/controller.cpp (added) * src/controller_AddOn_MPQCCommandJob.cpp (added) * src/controller_MPQCCommandJob.cpp (added) * src/controller_MPQCCommandJob.hpp (added) * src/poolworker.cpp (added) * src/unittests/Makefile.am (modified) * tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/testsuite-globallistofactions_hpp.at (modified) * tests/Fragmentations/Makefile.am (modified) * tests/JobMarket/Makefile.am (added) * tests/JobMarket/atlocal.in (added) * tests/JobMarket/molecuilder.in (added) * tests/JobMarket/mpqc.cpp (added) * tests/JobMarket/pre/BondFragment00.in (added) * tests/JobMarket/pre/BondFragment00.out (added) * tests/JobMarket/pre/BondFragment01.out (added) * tests/JobMarket/pre/BondFragment02.out (added) * tests/JobMarket/pre/BondFragment03.out (added) * tests/JobMarket/pre/BondFragment04.out (added) * tests/JobMarket/pre/BondFragment05.out (added) * tests/JobMarket/pre/BondFragment06.out (added) * tests/JobMarket/pre/BondFragmentAdjacency.dat (added) * tests/JobMarket/pre/BondFragmentForces-Factors.dat (added) * tests/JobMarket/pre/BondFragmentKeySets.dat (added) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (added) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (added) * tests/JobMarket/testsuite-jobmarket-stand-in-mpqc.at (added) * tests/JobMarket/testsuite-jobmarket.at (added) * tests/JobMarket/testsuite.at (added) * tests/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/Python/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Merge branch 'Candidate_v1.3.0' into stable Conflicts: ... Tue, 10 Jul 2012 15:41:00 GMT Frederik Heber [004d5c] * JobMarket/AUTHORS (deleted) * JobMarket/COPYING (deleted) * JobMarket/ChangeLog (deleted) * JobMarket/INSTALL (deleted) * JobMarket/JobMarket-debug.pc.in (deleted) * JobMarket/JobMarket.pc.in (deleted) * JobMarket/Makefile.am (deleted) * JobMarket/NEWS (deleted) * JobMarket/README (deleted) * JobMarket/bootstrap (deleted) * JobMarket/build-aux/README (deleted) * JobMarket/configure.ac (deleted) * JobMarket/configure.scan (deleted) * JobMarket/doc/Doxyfile (deleted) * JobMarket/doc/Makefile.am (deleted) * JobMarket/doc/am_doxygen_include.am (deleted) * JobMarket/libJobMarket_config.h.in (deleted) * JobMarket/m4 (deleted) * JobMarket/src/JobMarket/Connection.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerCommand.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerCommandRegistry.cpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerCommandRegistry.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions.cpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions.hpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions_SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Controller/ControllerOptions_SystemCommandJob.hpp (deleted) * JobMarket/src/JobMarket/Controller/FragmentController.cpp (deleted) * JobMarket/src/JobMarket/Controller/FragmentController.hpp (deleted) * JobMarket/src/JobMarket/Controller/controller.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_AddOn.hpp (deleted) * JobMarket/src/JobMarket/Controller/controller_AddOn_SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_SystemCommandJob.hpp (deleted) * JobMarket/src/JobMarket/Controller/controller_main.cpp (deleted) * JobMarket/src/JobMarket/Controller/controller_main.hpp (deleted) * JobMarket/src/JobMarket/ControllerChoices.hpp (deleted) * JobMarket/src/JobMarket/DefaultOptions.cpp (deleted) * JobMarket/src/JobMarket/DefaultOptions.hpp (deleted) * JobMarket/src/JobMarket/ExitflagContainer.hpp (deleted) * JobMarket/src/JobMarket/FragmentQueue.cpp (deleted) * JobMarket/src/JobMarket/FragmentQueue.hpp (deleted) * JobMarket/src/JobMarket/FragmentScheduler.cpp (deleted) * JobMarket/src/JobMarket/FragmentScheduler.hpp (deleted) * JobMarket/src/JobMarket/GlobalJobId.cpp (deleted) * JobMarket/src/JobMarket/GlobalJobId.hpp (deleted) * JobMarket/src/JobMarket/JobId.cpp (deleted) * JobMarket/src/JobMarket/JobId.hpp (deleted) * JobMarket/src/JobMarket/Jobs/FragmentJob.cpp (deleted) * JobMarket/src/JobMarket/Jobs/FragmentJob.hpp (deleted) * JobMarket/src/JobMarket/Jobs/SystemCommandJob.cpp (deleted) * JobMarket/src/JobMarket/Jobs/SystemCommandJob.hpp (deleted) * JobMarket/src/JobMarket/Listener.cpp (deleted) * JobMarket/src/JobMarket/Listener.hpp (deleted) * JobMarket/src/JobMarket/Makefile.am (deleted) * JobMarket/src/JobMarket/Operations/AsyncOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/AsyncOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/CheckResultsOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/CheckResultsOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/GetNextJobIdOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/GetNextJobIdOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ReceiveResultsOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ReceiveResultsOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/SendJobsOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/SendJobsOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ShutdownOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Controllers/ShutdownOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Operation.hpp (deleted) * JobMarket/src/JobMarket/Operations/OperationQueue.cpp (deleted) * JobMarket/src/JobMarket/Operations/OperationQueue.hpp (deleted) * JobMarket/src/JobMarket/Operations/OperationRegistry.cpp (deleted) * JobMarket/src/JobMarket/Operations/OperationRegistry.hpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/SendJobToWorkerOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/SendJobToWorkerOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/SyncOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/SyncOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/ObtainJobOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/ObtainJobOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.hpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/SubmitResultOperation.cpp (deleted) * JobMarket/src/JobMarket/Operations/Workers/SubmitResultOperation.hpp (deleted) * JobMarket/src/JobMarket/Pool/PoolWorker.cpp (deleted) * JobMarket/src/JobMarket/Pool/PoolWorker.hpp (deleted) * JobMarket/src/JobMarket/Pool/WorkerPool.cpp (deleted) * JobMarket/src/JobMarket/Pool/WorkerPool.hpp (deleted) * JobMarket/src/JobMarket/Results/FragmentResult.cpp (deleted) * JobMarket/src/JobMarket/Results/FragmentResult.hpp (deleted) * JobMarket/src/JobMarket/ServerOptions.cpp (deleted) * JobMarket/src/JobMarket/ServerOptions.hpp (deleted) * JobMarket/src/JobMarket/SignalHandler.cpp (deleted) * JobMarket/src/JobMarket/SignalHandler.hpp (deleted) * JobMarket/src/JobMarket/SignalOptions.cpp (deleted) * JobMarket/src/JobMarket/SignalOptions.hpp (deleted) * JobMarket/src/JobMarket/WorkerAddress.cpp (deleted) * JobMarket/src/JobMarket/WorkerAddress.hpp (deleted) * JobMarket/src/JobMarket/WorkerChoices.hpp (deleted) * JobMarket/src/JobMarket/WorkerOptions.cpp (deleted) * JobMarket/src/JobMarket/WorkerOptions.hpp (deleted) * JobMarket/src/JobMarket/atexit.cpp (deleted) * JobMarket/src/JobMarket/atexit.hpp (deleted) * JobMarket/src/JobMarket/poolworker.cpp (deleted) * JobMarket/src/JobMarket/poolworker_main.cpp (deleted) * JobMarket/src/JobMarket/poolworker_main.hpp (deleted) * JobMarket/src/JobMarket/server.cpp (deleted) * JobMarket/src/JobMarket/server_main.cpp (deleted) * JobMarket/src/JobMarket/server_main.hpp (deleted) * JobMarket/src/JobMarket/types.hpp (deleted) * JobMarket/src/documentation/Makefile.am (deleted) * JobMarket/src/documentation/jobmarket.dox (deleted) * JobMarket/src/documentation/mainpage.dox (deleted) * JobMarket/src/unittests/FragmentJobUnitTest.cpp (deleted) * JobMarket/src/unittests/FragmentJobUnitTest.hpp (deleted) * JobMarket/src/unittests/FragmentQueueUnitTest.cpp (deleted) * JobMarket/src/unittests/FragmentQueueUnitTest.hpp (deleted) * JobMarket/src/unittests/FragmentResultUnitTest.cpp (deleted) * JobMarket/src/unittests/FragmentResultUnitTest.hpp (deleted) * JobMarket/src/unittests/Makefile.am (deleted) * JobMarket/src/unittests/OperationQueueUnitTest.cpp (deleted) * JobMarket/src/unittests/OperationQueueUnitTest.hpp (deleted) * JobMarket/src/unittests/SystemCommandJobUnitTest.cpp (deleted) * JobMarket/src/unittests/SystemCommandJobUnitTest.hpp (deleted) * JobMarket/src/unittests/UnitTestMain.cpp (deleted) * JobMarket/src/unittests/WorkerAddressUnitTest.cpp (deleted) * JobMarket/src/unittests/WorkerAddressUnitTest.hpp (deleted) * JobMarket/src/unittests/WorkerPoolUnitTest.cpp (deleted) * JobMarket/src/unittests/WorkerPoolUnitTest.hpp (deleted) * JobMarket/src/unittests/stubs/AsyncOperationStub.hpp (deleted) * JobMarket/src/unittests/stubs/FragmentJobStub.cpp (deleted) * JobMarket/src/unittests/stubs/FragmentJobStub.hpp (deleted) * JobMarket/src/unittests/stubs/FragmentResultStub.cpp (deleted) * JobMarket/src/unittests/stubs/ObserverStub.cpp (deleted) * JobMarket/src/unittests/stubs/ObserverStub.hpp (deleted) * JobMarket/tests/CodeChecks/Makefile.am (deleted) * JobMarket/tests/CodeChecks/atlocal.in (deleted) * JobMarket/tests/CodeChecks/testsuite-config_h.at (deleted) * JobMarket/tests/CodeChecks/testsuite-date_in_dox.at (deleted) * JobMarket/tests/CodeChecks/testsuite-header-dist.at (deleted) * JobMarket/tests/CodeChecks/testsuite-memdebug.at (deleted) * JobMarket/tests/CodeChecks/testsuite-project-disclaimer.at (deleted) * JobMarket/tests/Makefile.am (deleted) * JobMarket/tests/regression/atlocal.in (deleted) * JobMarket/tests/regression/testsuite-addingjobs.at (deleted) * JobMarket/tests/regression/testsuite-checkstate.at (deleted) * JobMarket/tests/regression/testsuite-completerun.at (deleted) * JobMarket/tests/regression/testsuite-enrollinpool.at (deleted) * JobMarket/tests/regression/testsuite-getresults.at (deleted) * JobMarket/tests/regression/testsuite-resubmitjobs.at (deleted) * JobMarket/tests/regression/testsuite-server-shutdown.at (deleted) * JobMarket/tests/regression/testsuite-server-worker.at (deleted) * JobMarket/tests/regression/testsuite.at (deleted) * Makefile.am (modified) * configure.ac (modified) * m4/ax_jobmarket.m4 (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Jobs/MPQCCommandJob.cpp (modified) * src/Jobs/MPQCCommandJob_MPQCData.cpp (modified) * src/Jobs/MPQCCommandJob_MPQCData.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Server.cpp (modified) * src/UIElements/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/poolworker.cpp (modified) * src/unittests/Makefile.am (modified) * tests/CodeChecks/testsuite-globallistofactions_hpp.at (modified) * tests/JobMarket/Makefile.am (moved) * tests/JobMarket/atlocal.in (added) * tests/JobMarket/molecuilder.in (added) * tests/JobMarket/mpqc.cpp (moved) * tests/JobMarket/pre/BondFragment00.in (moved) * tests/JobMarket/pre/BondFragment00.out (moved) * tests/JobMarket/pre/BondFragment01.out (moved) * tests/JobMarket/pre/BondFragment02.out (moved) * tests/JobMarket/pre/BondFragment03.out (moved) * tests/JobMarket/pre/BondFragment04.out (moved) * tests/JobMarket/pre/BondFragment05.out (moved) * tests/JobMarket/pre/BondFragment06.out (moved) * tests/JobMarket/pre/BondFragmentAdjacency.dat (moved) * tests/JobMarket/pre/BondFragmentForces-Factors.dat (moved) * tests/JobMarket/pre/BondFragmentKeySets.dat (moved) * tests/JobMarket/testsuite-jobmarket-molecuilderrun.at (moved) * tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at (moved) * tests/JobMarket/testsuite-jobmarket-stand-in-mpqc.at (moved) * tests/JobMarket/testsuite-jobmarket.at (added) * tests/JobMarket/testsuite.at (moved) * tests/Makefile.am (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Removed JobMarket as it is now in its own repository. - added ... Fri, 06 Jul 2012 10:18:47 GMT Frederik Heber [7da5cd] * JobMarket/configure.ac (modified) * JobMarket/src/JobMarket/Controller/ControllerCommand.hpp (moved) * JobMarket/src/JobMarket/Controller/ControllerCommandRegistry.cpp (moved) * JobMarket/src/JobMarket/Controller/ControllerCommandRegistry.hpp (moved) * JobMarket/src/JobMarket/Controller/ControllerOptions.cpp (moved) * JobMarket/src/JobMarket/Controller/ControllerOptions.hpp (moved) * JobMarket/src/JobMarket/Controller/ControllerOptions_SystemCommandJob.cpp (moved) * JobMarket/src/JobMarket/Controller/ControllerOptions_SystemCommandJob.hpp (moved) * JobMarket/src/JobMarket/Controller/FragmentController.cpp (moved) * JobMarket/src/JobMarket/Controller/FragmentController.hpp (moved) * JobMarket/src/JobMarket/Controller/controller.cpp (added) * JobMarket/src/JobMarket/Controller/controller_AddOn.hpp (moved) * JobMarket/src/JobMarket/Controller/controller_AddOn_SystemCommandJob.cpp (moved) * JobMarket/src/JobMarket/Controller/controller_SystemCommandJob.cpp (moved) * JobMarket/src/JobMarket/Controller/controller_SystemCommandJob.hpp (moved) * JobMarket/src/JobMarket/Controller/controller_main.cpp (moved) * JobMarket/src/JobMarket/Controller/controller_main.hpp (moved) * JobMarket/src/JobMarket/DefaultOptions.cpp (moved) * JobMarket/src/JobMarket/DefaultOptions.hpp (moved) * JobMarket/src/JobMarket/Makefile.am (modified) * JobMarket/src/JobMarket/ServerOptions.cpp (moved) * JobMarket/src/JobMarket/ServerOptions.hpp (moved) * JobMarket/src/JobMarket/SignalHandler.cpp (moved) * JobMarket/src/JobMarket/SignalHandler.hpp (moved) * JobMarket/src/JobMarket/SignalOptions.cpp (moved) * JobMarket/src/JobMarket/SignalOptions.hpp (moved) * JobMarket/src/JobMarket/WorkerOptions.cpp (moved) * JobMarket/src/JobMarket/WorkerOptions.hpp (moved) * JobMarket/src/JobMarket/poolworker.cpp (added) * JobMarket/src/JobMarket/poolworker_main.cpp (moved) * JobMarket/src/JobMarket/poolworker_main.hpp (moved) * JobMarket/src/JobMarket/server.cpp (added) * JobMarket/src/JobMarket/server_main.cpp (moved) * JobMarket/src/JobMarket/server_main.hpp (moved) * JobMarket/src/unittests/Makefile.am (modified) * src/ControllerOptions_MPQCCommandJob.hpp (modified) * src/Makefile.am (modified) * src/controller.cpp (modified) * src/controller_MPQCCommandJob.cpp (modified) * src/controller_MPQCCommandJob.hpp (modified) Moved all Controller.., ..Options, and .._main() files over to JobMarket. Fri, 06 Jul 2012 10:18:46 GMT Frederik Heber [a10cc0] * JobMarket/AUTHORS (added) * JobMarket/COPYING (added) * JobMarket/ChangeLog (added) * JobMarket/INSTALL (added) * JobMarket/JobMarket-debug.pc.in (added) * JobMarket/JobMarket.pc.in (added) * JobMarket/Makefile.am (added) * JobMarket/NEWS (added) * JobMarket/README (added) * JobMarket/bootstrap (added) * JobMarket/build-aux/README (added) * JobMarket/configure.ac (added) * JobMarket/configure.scan (added) * JobMarket/doc/Doxyfile (added) * JobMarket/doc/Makefile.am (added) * JobMarket/doc/am_doxygen_include.am (added) * JobMarket/libJobMarket_config.h.in (added) * JobMarket/m4 (added) * JobMarket/src/JobMarket/Connection.hpp (moved) * JobMarket/src/JobMarket/ControllerChoices.hpp (moved) * JobMarket/src/JobMarket/ExitflagContainer.hpp (moved) * JobMarket/src/JobMarket/FragmentController.cpp (moved) * JobMarket/src/JobMarket/FragmentController.hpp (moved) * JobMarket/src/JobMarket/FragmentQueue.cpp (moved) * JobMarket/src/JobMarket/FragmentQueue.hpp (moved) * JobMarket/src/JobMarket/FragmentScheduler.cpp (moved) * JobMarket/src/JobMarket/FragmentScheduler.hpp (moved) * JobMarket/src/JobMarket/GlobalJobId.cpp (moved) * JobMarket/src/JobMarket/GlobalJobId.hpp (moved) * JobMarket/src/JobMarket/JobId.cpp (moved) * JobMarket/src/JobMarket/JobId.hpp (moved) * JobMarket/src/JobMarket/Jobs/FragmentJob.cpp (moved) * JobMarket/src/JobMarket/Jobs/FragmentJob.hpp (moved) * JobMarket/src/JobMarket/Jobs/SystemCommandJob.cpp (moved) * JobMarket/src/JobMarket/Jobs/SystemCommandJob.hpp (moved) * JobMarket/src/JobMarket/Listener.cpp (moved) * JobMarket/src/JobMarket/Listener.hpp (moved) * JobMarket/src/JobMarket/Makefile.am (added) * JobMarket/src/JobMarket/Operations/AsyncOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/AsyncOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/CheckResultsOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/CheckResultsOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/GetNextJobIdOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/GetNextJobIdOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/ReceiveResultsOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/ReceiveResultsOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/RemoveAllWorkerOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/SendJobsOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/SendJobsOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/ShutdownOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Controllers/ShutdownOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Operation.hpp (moved) * JobMarket/src/JobMarket/Operations/OperationQueue.cpp (moved) * JobMarket/src/JobMarket/Operations/OperationQueue.hpp (moved) * JobMarket/src/JobMarket/Operations/OperationRegistry.cpp (moved) * JobMarket/src/JobMarket/Operations/OperationRegistry.hpp (moved) * JobMarket/src/JobMarket/Operations/Servers/SendJobToWorkerOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Servers/SendJobToWorkerOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Servers/ShutdownWorkerOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/SyncOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/SyncOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Workers/EnrollInPoolOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Workers/ObtainJobOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Workers/ObtainJobOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Workers/RemoveFromPoolOperation.hpp (moved) * JobMarket/src/JobMarket/Operations/Workers/SubmitResultOperation.cpp (moved) * JobMarket/src/JobMarket/Operations/Workers/SubmitResultOperation.hpp (moved) * JobMarket/src/JobMarket/Pool/PoolWorker.cpp (moved) * JobMarket/src/JobMarket/Pool/PoolWorker.hpp (moved) * JobMarket/src/JobMarket/Pool/WorkerPool.cpp (moved) * JobMarket/src/JobMarket/Pool/WorkerPool.hpp (moved) * JobMarket/src/JobMarket/Results/FragmentResult.cpp (moved) * JobMarket/src/JobMarket/Results/FragmentResult.hpp (moved) * JobMarket/src/JobMarket/WorkerAddress.cpp (moved) * JobMarket/src/JobMarket/WorkerAddress.hpp (moved) * JobMarket/src/JobMarket/WorkerChoices.hpp (moved) * JobMarket/src/JobMarket/atexit.cpp (moved) * JobMarket/src/JobMarket/atexit.hpp (moved) * JobMarket/src/JobMarket/types.hpp (moved) * JobMarket/src/documentation/Makefile.am (added) * JobMarket/src/documentation/jobmarket.dox (moved) * JobMarket/src/documentation/mainpage.dox (added) * JobMarket/src/unittests/FragmentJobUnitTest.cpp (moved) * JobMarket/src/unittests/FragmentJobUnitTest.hpp (moved) * JobMarket/src/unittests/FragmentQueueUnitTest.cpp (moved) * JobMarket/src/unittests/FragmentQueueUnitTest.hpp (moved) * JobMarket/src/unittests/FragmentResultUnitTest.cpp (moved) * JobMarket/src/unittests/FragmentResultUnitTest.hpp (moved) * JobMarket/src/unittests/Makefile.am (moved) * JobMarket/src/unittests/OperationQueueUnitTest.cpp (moved) * JobMarket/src/unittests/OperationQueueUnitTest.hpp (moved) * JobMarket/src/unittests/SystemCommandJobUnitTest.cpp (moved) * JobMarket/src/unittests/SystemCommandJobUnitTest.hpp (moved) * JobMarket/src/unittests/UnitTestMain.cpp (added) * JobMarket/src/unittests/WorkerAddressUnitTest.cpp (moved) * JobMarket/src/unittests/WorkerAddressUnitTest.hpp (moved) * JobMarket/src/unittests/WorkerPoolUnitTest.cpp (moved) * JobMarket/src/unittests/WorkerPoolUnitTest.hpp (moved) * JobMarket/src/unittests/stubs/AsyncOperationStub.hpp (moved) * JobMarket/src/unittests/stubs/FragmentJobStub.cpp (moved) * JobMarket/src/unittests/stubs/FragmentJobStub.hpp (moved) * JobMarket/src/unittests/stubs/FragmentResultStub.cpp (moved) * JobMarket/src/unittests/stubs/ObserverStub.cpp (added) * JobMarket/src/unittests/stubs/ObserverStub.hpp (added) * JobMarket/tests/CodeChecks/Makefile.am (added) * JobMarket/tests/CodeChecks/atlocal.in (added) * JobMarket/tests/CodeChecks/testsuite-config_h.at (added) * JobMarket/tests/CodeChecks/testsuite-date_in_dox.at (added) * JobMarket/tests/CodeChecks/testsuite-header-dist.at (added) * JobMarket/tests/CodeChecks/testsuite-memdebug.at (added) * JobMarket/tests/CodeChecks/testsuite-project-disclaimer.at (added) * JobMarket/tests/CodeChecks/testsuite.at (added) * Makefile.am (modified) * configure.ac (modified) * src/Fragmentation/Automation/Makefile.am (deleted) * src/Jobs/MPQCCommandJob.cpp (modified) * src/Jobs/MPQCCommandJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/unittests/Makefile.am (modified) Moved all Fragmentation/Automation into new subpackage JobMarket. - ... Fri, 06 Jul 2012 10:18:46 GMT Frederik Heber [7546b0] * src/Makefile.am (modified) * src/Server.cpp (modified) * src/controller.cpp (modified) * src/controller_main.cpp (added) * src/controller_main.hpp (added) * src/poolworker.cpp (modified) * src/poolworker_main.cpp (added) * src/poolworker_main.hpp (added) * src/server_main.cpp (added) * src/server_main.hpp (added) Split off main() in controller, poolworker and server into ..._main() ... Fri, 06 Jul 2012 10:18:46 GMT Frederik Heber [fd4d5e] * src/Fragmentation/Automation/Makefile.am (modified) * src/Makefile.am (modified) Added convenience libraries for Controller, Server, Pool, and ... Fri, 06 Jul 2012 10:18:46 GMT Frederik Heber [014bc4] * src/Makefile.am (modified) * src/controller.cpp (modified) * src/controller_AddOn.hpp (added) * src/controller_AddOn_MPQCCommandJob.cpp (added) * src/controller_AddOn_SystemCommandJob.cpp (added) * src/controller_MPQCCommandJob.cpp (modified) * src/controller_MPQCCommandJob.hpp (modified) * src/controller_SystemCommandJob.cpp (modified) * src/controller_SystemCommandJob.hpp (modified) Introduced interface controller_AddOn.hpp that encapsulates ... Fri, 06 Jul 2012 10:18:45 GMT Frederik Heber [cbcbbd] * src/ControllerOptions_MPQCCommandJob.cpp (modified) * src/ControllerOptions_MPQCCommandJob.hpp (modified) * src/Makefile.am (modified) * src/controller.cpp (modified) * src/controller_MPQCCommandJob.cpp (added) * src/controller_MPQCCommandJob.hpp (added) * src/controller_SystemCommandJob.cpp (added) * src/controller_SystemCommandJob.hpp (added) Split off SystemCommandJob-specific stuff in controller into module ... Fri, 06 Jul 2012 10:18:45 GMT Frederik Heber [ee61ce] * src/ControllerCommand.hpp (added) * src/ControllerCommandRegistry.cpp (added) * src/ControllerCommandRegistry.hpp (added) * src/Makefile.am (modified) * src/controller.cpp (modified) Extracted ControllerCommand and ControllerCommandRegistry from ... Fri, 06 Jul 2012 10:18:44 GMT Frederik Heber [ad39c2] * src/Makefile.am (modified) * src/Server.cpp (modified) Server now uses SignalHandler as well (as poolworker does). Fri, 06 Jul 2012 10:18:44 GMT Frederik Heber [2a20bd] * src/Makefile.am (modified) * src/Server.cpp (modified) * src/ServerOptions.cpp (added) * src/ServerOptions.hpp (added) Placed all Option parsing in Server into ServerOptions on own module. Fri, 06 Jul 2012 10:18:44 GMT Frederik Heber [4ccc8d] * src/Makefile.am (modified) * src/SignalHandler.cpp (added) * src/SignalHandler.hpp (added) * src/poolworker.cpp (modified) Placed signalhandling into own class SignalHandler from PoolWorker. ... Fri, 06 Jul 2012 10:18:44 GMT Frederik Heber [6c52d2] * src/Makefile.am (modified) * src/SignalOptions.cpp (added) * src/SignalOptions.hpp (added) * src/WorkerOptions.cpp (added) * src/WorkerOptions.hpp (added) * src/poolworker.cpp (modified) Refactored option parsing in poolworker into WorkerOptions and ... Fri, 06 Jul 2012 10:18:44 GMT Frederik Heber [5fa1f0] * src/ControllerOptions.cpp (added) * src/ControllerOptions.hpp (added) * src/ControllerOptions_MPQCCommandJob.cpp (added) * src/ControllerOptions_MPQCCommandJob.hpp (added) * src/ControllerOptions_SystemCommandJob.cpp (added) * src/ControllerOptions_SystemCommandJob.hpp (added) * src/DefaultOptions.cpp (added) * src/DefaultOptions.hpp (added) * src/Makefile.am (modified) * src/controller.cpp (modified) Outsourced DefaultOptions, ControllerOptions, ... Fri, 06 Jul 2012 10:18:43 GMT Frederik Heber [cc5db5] * Makefile.am (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Automation/unittests/Makefile.am (modified) * src/Jobs/MPQCCommandJob.cpp (moved) * src/Jobs/MPQCCommandJob.hpp (moved) * src/Jobs/MPQCCommandJob_MPQCData.cpp (moved) * src/Jobs/MPQCCommandJob_MPQCData.hpp (moved) * src/Jobs/Makefile.am (added) * src/Jobs/unittests/MPQCCommandJobUnitTest.cpp (moved) * src/Jobs/unittests/MPQCCommandJobUnitTest.hpp (moved) * src/Jobs/unittests/MPQCDataUnitTest.cpp (moved) * src/Jobs/unittests/MPQCDataUnitTest.hpp (moved) * src/Jobs/unittests/Makefile.am (added) * src/Makefile.am (modified) * src/Server.cpp (moved) * src/controller.cpp (moved) * src/poolworker.cpp (moved) * src/unittests/Makefile.am (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-addingjobs.at (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-checkstate.at (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-completerun.at (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-enrollinpool.at (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-getresults.at (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-mpqc-jobs.at (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-resubmitjobs.at (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-server-shutdown.at (modified) * tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-server-worker.at (modified) Moved all MPQCCommand... to src/Jobs, controller,server,poolworker to ... Mon, 18 Jun 2012 10:53:30 GMT Frederik Heber [785218] * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) FIX: Changed pyMoleCuilder_LDFLAGS and libMolecuilderUI_LDFLAGS. Wed, 13 Jun 2012 17:39:12 GMT Frederik Heber [8453b3] * src/Actions/AnalysisAction/PairCorrelationAction.def (modified) * src/Actions/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Parameters/Makefile.am (added) * src/Parameters/Validators/STLVectorValidator.hpp (added) * src/Parameters/Validators/Specific/BoxLengthValidator.cpp (added) * src/Parameters/Validators/Specific/BoxLengthValidator.hpp (added) * src/Parameters/Validators/Specific/ElementValidator.hpp (added) * src/Parameters/Validators/Specific/FilePresentValidator.hpp (added) * src/Parameters/unittests/stubs/BoxLengthValidatorStub.cpp (added) * src/UIElements/Makefile.am (modified) Exemplarily modified PairCorrelationAction.def to have specific ... Fri, 06 Apr 2012 11:44:51 GMT Frederik Heber [af9be32] * src/Actions/UndoRedoHelpers.cpp (modified) * src/Actions/UndoRedoHelpers.hpp (modified) * src/Bond/BondInfo.cpp (added) * src/Bond/BondInfo.hpp (added) * src/Makefile.am (modified) Added BondInfo to store bond's state information for later re- ... Tue, 03 Apr 2012 07:55:43 GMT Frederik Heber [61c364] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.cpp (added) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.def (added) * src/Actions/SelectionAction/Atoms/AtomByOrderAction.hpp (added) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.cpp (added) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.def (added) * src/Actions/SelectionAction/Atoms/NotAtomByOrderAction.hpp (added) * src/Descriptors/AtomOrderDescriptor.cpp (added) * src/Descriptors/AtomOrderDescriptor.hpp (added) * src/Descriptors/AtomOrderDescriptor_impl.hpp (added) * src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) * src/Descriptors/unittests/AtomDescriptorUnitTest.hpp (modified) * src/Makefile.am (modified) * src/World.hpp (modified) * tests/Python/AllActions/moltest.py (modified) * tests/Python/AllActions/moltest_check.py (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/AtomByOrder/post/empty.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id0_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id0_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id1_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id1_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id2_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id2_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id3_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id3_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id4_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id4_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id5_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id5_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id6_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id6_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id7_missing.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/id7_present.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz (added) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at (added) * tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at (added) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) Added AtomOrderDescription along with SelectionAtomByOrder. - added ... Fri, 30 Mar 2012 09:18:26 GMT Frederik Heber [4c6e70] * src/Makefile.am (modified) * src/Tesselation/ApproximateShapeArea.cpp (added) * src/Tesselation/ApproximateShapeArea.hpp (added) * src/Tesselation/ApproximateShapeVolume.cpp (added) * src/Tesselation/ApproximateShapeVolume.hpp (added) Added functors for calculating surface area and volume of a Shape. ... Fri, 30 Mar 2012 09:16:31 GMT Frederik Heber [0d57cbe] * src/Filling/Makefile.am (added) * src/Filling/NodeTypes.hpp (added) * src/Makefile.am (modified) Added Node and NodeSet for a position and a vector of Positions. Fri, 30 Mar 2012 08:22:24 GMT Frederik Heber [5e6534] * src/AtomIdSet.cpp (added) * src/AtomIdSet.hpp (added) * src/Makefile.am (modified) * src/unittests/AtomIdSetUnitTest.cpp (added) * src/unittests/AtomIdSetUnitTest.hpp (added) * src/unittests/Makefile.am (modified) Refactored transform_iterator out of class molecule as AtomIdSet. - ... Wed, 22 Feb 2012 11:29:59 GMT Frederik Heber [a292f6] * src/Makefile.am (modified) DISTCHECKFIX: Forgot to add IdPool_policy.hpp to Makefile.am. Wed, 22 Feb 2012 11:28:41 GMT Frederik Heber [dd067a] * src/Box_BoundaryConditions.cpp (added) * src/Box_BoundaryConditions.hpp (added) * src/Makefile.am (modified) * src/unittests/Box_BoundaryConditionsUnitTest.cpp (added) * src/unittests/Box_BoundaryConditionsUnitTest.hpp (added) * src/unittests/Makefile.am (modified) Add new namespace BoundaryConditions with class BCContainer. - ... Fri, 17 Feb 2012 15:24:17 GMT Frederik Heber [3f7587] * src/Bond/bond.cpp (modified) * src/Bond/bond.hpp (modified) * src/Bond/bond_observable.cpp (added) * src/Bond/bond_observable.hpp (added) * src/Makefile.am (modified) Made bond also an Observable. - for the moment this is not used. Mon, 02 Jan 2012 13:34:29 GMT Frederik Heber [7afb77] * src/Descriptors/AtomsWithinDistanceOfDescriptor.cpp (added) * src/Descriptors/AtomsWithinDistanceOfDescriptor.hpp (added) * src/Descriptors/AtomsWithinDistanceOfDescriptor_impl.hpp (added) * src/Makefile.am (modified) * src/documentation/constructs/descriptors.dox (modified) Added AtomsWithinDistanceOf descriptor. - this is basically just a ... Mon, 02 Jan 2012 13:34:28 GMT Frederik Heber [b49568] * src/Descriptors/AtomOfMoleculeDescriptor.cpp (added) * src/Descriptors/AtomOfMoleculeDescriptor.hpp (added) * src/Descriptors/AtomOfMoleculeDescriptor_impl.hpp (added) * src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) * src/Descriptors/unittests/AtomDescriptorUnitTest.hpp (modified) * src/Makefile.am (modified) * src/documentation/constructs/descriptors.dox (modified) Added new descriptor AtomOfMolecule. - also added new unit test ... Wed, 28 Dec 2011 15:30:06 GMT Frederik Heber [6f0841] * src/Actions/AnalysisAction/CalculateMolarMassAction.cpp (modified) * src/Actions/AtomAction/AddAction.cpp (modified) * src/Actions/AtomAction/ChangeElementAction.cpp (modified) * src/Actions/AtomAction/RemoveAction.cpp (modified) * src/Actions/AtomAction/TranslateAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified) * src/Actions/GraphAction/SubgraphDissectionAction.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/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.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/NotAllMoleculesAction.cpp (modified) * src/Actions/ValueStorage.cpp (modified) * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * src/Actions/unittests/AtomsCalculationUnitTest.cpp (modified) * src/Actions/unittests/ManipulateAtomsUnitTest.cpp (modified) * src/Analysis/analysis_bonds.cpp (modified) * src/Analysis/analysis_correlation.cpp (modified) * src/Analysis/analysis_correlation.hpp (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/Atom/AtomSet.hpp (moved) * src/Atom/AtomicInfo.cpp (moved) * src/Atom/AtomicInfo.hpp (moved) * src/Atom/Makefile.am (added) * src/Atom/TesselPoint.cpp (moved) * src/Atom/TesselPoint.hpp (moved) * src/Atom/atom.cpp (moved) * src/Atom/atom.hpp (moved) * src/Atom/atom_atominfo.cpp (moved) * src/Atom/atom_atominfo.hpp (moved) * src/Atom/atom_bondedparticle.cpp (moved) * src/Atom/atom_bondedparticle.hpp (moved) * src/Atom/atom_bondedparticleinfo.cpp (moved) * src/Atom/atom_bondedparticleinfo.hpp (moved) * src/Atom/atom_graphnode.cpp (moved) * src/Atom/atom_graphnode.hpp (moved) * src/Atom/atom_graphnodeinfo.cpp (moved) * src/Atom/atom_graphnodeinfo.hpp (moved) * src/Atom/atom_observable.cpp (moved) * src/Atom/atom_observable.hpp (moved) * src/Atom/atom_particleinfo.cpp (moved) * src/Atom/atom_particleinfo.hpp (moved) * src/Bond/bond.cpp (modified) * src/Descriptors/AtomDescriptor.cpp (modified) * src/Descriptors/AtomIdDescriptor.cpp (modified) * src/Descriptors/AtomShapeDescriptor.cpp (modified) * src/Descriptors/AtomTypeDescriptor.cpp (modified) * src/Descriptors/unittests/AtomDescriptorUnitTest.cpp (modified) * src/Dynamics/LinearInterpolationBetweenSteps.hpp (modified) * src/Dynamics/MinimiseConstrainedPotential.cpp (modified) * src/Dynamics/VerletForceIntegration.hpp (modified) * src/Fragmentation/AdaptivityMap.cpp (modified) * src/Fragmentation/BondsPerShortestPath.cpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/PowerSetGenerator.cpp (modified) * src/Fragmentation/UniqueFragments.cpp (modified) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/Graph/BondGraph.cpp (modified) * src/Graph/BondGraph.hpp (modified) * src/Graph/BreadthFirstSearchAdd.cpp (modified) * src/Graph/BuildInducedSubgraph.cpp (modified) * src/Graph/CheckAgainstAdjacencyFile.cpp (modified) * src/Graph/ConnectedSubgraph.cpp (modified) * src/Graph/CyclicStructureAnalysis.cpp (modified) * src/Graph/DepthFirstSearchAnalysis.cpp (modified) * src/Graph/unittests/BondGraphUnitTest.cpp (modified) * src/Graph/unittests/CheckAgainstAdjacencyFileUnitTest.cpp (modified) * src/LinkedCell/PointCloudAdaptor.hpp (modified) * src/LinkedCell/linkedcell.cpp (modified) * src/LinkedCell/unittests/linkedcellUnitTest.cpp (modified) * src/Makefile.am (modified) * src/MoleculeLeafClass.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/Psi3Parser.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/ParserPsi3UnitTest.cpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/Tesselation/BoundaryLineSet.cpp (modified) * src/Tesselation/BoundaryPointSet.cpp (modified) * src/Tesselation/BoundaryPolygonSet.cpp (modified) * src/Tesselation/BoundaryTriangleSet.cpp (modified) * src/Tesselation/CandidateForTesselation.cpp (modified) * src/Tesselation/boundary.cpp (modified) * src/Tesselation/tesselation.cpp (modified) * src/Tesselation/tesselation.hpp (modified) * src/Tesselation/unittests/TesselationUnitTest.cpp (modified) * src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp (modified) * src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified) * src/Thermostats/GaussianThermostat.cpp (modified) * src/Thermostats/Thermostat.hpp (modified) * src/UIElements/CommandLineUI/TypeEnumContainer.cpp (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/Query/AtomQtQuery.cpp (modified) * src/UIElements/Qt4/Query/AtomsQtQuery.cpp (modified) * src/UIElements/Qt4/Query/RandomNumberDistribution_ParametersQtQuery.cpp (modified) * src/UIElements/TextUI/Query/AtomsTextQuery.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtWorldView.cpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_geometry.cpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * src/unittests/ListOfBondsUnitTest.cpp (modified) Shifted all modules related to atoms into own subfolder src/Atom/ - ... Wed, 28 Dec 2011 15:30:06 GMT Frederik Heber [91f592] * src/LinkedCell/Makefile.am (added) * src/LinkedCell/unittests/Makefile.am (added) * src/LinkedCell/unittests/linkedcellUnitTest.cpp (moved) * src/LinkedCell/unittests/linkedcellUnitTest.hpp (moved) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/unittests/Makefile.am (modified) Added own convenience library for LinkedCell construct. Wed, 28 Dec 2011 15:30:06 GMT Frederik Heber [53c7fc] * src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) * src/Actions/AnalysisAction/DipoleCorrelationAction.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/TesselationAction/ConvexEnvelopeAction.cpp (modified) * src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) * src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * src/Fragmentation/analyzer.cpp (modified) * src/Graph/BondGraph.cpp (modified) * src/Graph/BondGraph.hpp (modified) * src/LinkedCell/IPointCloud.hpp (moved) * src/LinkedCell/PointCloudAdaptor.hpp (moved) * src/LinkedCell/linkedcell.cpp (moved) * src/LinkedCell/linkedcell.hpp (moved) * src/Makefile.am (modified) * src/Tesselation/CandidateForTesselation.cpp (modified) * src/Tesselation/boundary.cpp (modified) * src/Tesselation/ellipsoid.cpp (modified) * src/Tesselation/tesselation.cpp (modified) * src/Tesselation/tesselationhelpers.cpp (modified) * src/Tesselation/unittests/TesselationUnitTest.cpp (modified) * src/Tesselation/unittests/TesselationUnitTest.hpp (modified) * src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp (modified) * src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp (modified) * src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.hpp (modified) * src/molecule.cpp (modified) * src/molecule_graph.cpp (modified) * src/unittests/LinkedCellUnitTest.cpp (modified) Moved linkedcell.[ch]pp and related files to folder src/LinkedCell. ... Wed, 28 Dec 2011 15:27:49 GMT Frederik Heber [3e4fb6] * src/IdPool.hpp (added) * src/IdPool_impl.hpp (added) * src/Makefile.am (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/documentation/constructs/world.dox (modified) Added template class IdPool used by World to manage defragmentable id ... Wed, 28 Dec 2011 15:24:57 GMT Frederik Heber [c015b3] * configure.ac (modified) * src/Actions/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * tests/Makefile.am (modified) * tests/Python/AllActions/getPossibleOptions.sh (moved) * tests/Python/AllActions/listcmds.py (moved) * tests/Python/AllActions/missing.dat (moved) * tests/Python/AllActions/moltest.py (moved) * tests/Python/AllActions/moltest_check.py (moved) * tests/Python/AllActions/options.dat (moved) * tests/Python/AllActions/testsuite-python-allactions.at (added) * tests/Python/AllActions/testsuite-python-options_dat.at (added) * tests/Python/BoxMaker/post/out.data (moved) * tests/Python/BoxMaker/post/out.xyz (moved) * tests/Python/BoxMaker/pre/argon.data (moved) * tests/Python/BoxMaker/pre/argon.potentials (moved) * tests/Python/BoxMaker/pre/argon.tremolo (moved) * tests/Python/BoxMaker/testsuite-python-boxmaker.at (added) * tests/Python/CommandHelp/testsuite-python-commandhelp.at (moved) * tests/Python/Makefile.am (added) * tests/Python/ReturnValueActions/testsuite-python-returnvalueactions.at (moved) * tests/Python/atlocal.in (added) * tests/Python/run.in (moved) * tests/Python/testsuite.at (added) * tests/regression/Makefile.am (modified) * tests/regression/Python/AllActions/testsuite-python-allactions.at (deleted) * tests/regression/Python/AllActions/testsuite-python-options_dat.at (deleted) * tests/regression/Python/BoxMaker/testsuite-python-boxmaker.at (deleted) * tests/regression/Python/testsuite-python.at (deleted) * tests/regression/testsuite.at (modified) * utils/Makefile.am (modified) Added enable-switches for Qt-based GUI and python module and scripts. ... Thu, 10 Nov 2011 16:05:39 GMT Frederik Heber [936a02] * data/bondtables/bondtable.dat (added) * data/databases/Hbondangle.db (moved) * data/databases/Hbonddistance.db (moved) * data/databases/elements.db (moved) * data/databases/orbitals.db (moved) * data/databases/valence.db (moved) * data/molecules/ATPase.pdb (added) * data/molecules/AntifreezeProtein.pdb (added) * data/molecules/bpti.pdb (added) * data/molecules/oxirane.pdb (added) * data/molecules/portlandite.pdb (added) * data/molecules/propene.pdb (added) * data/molecules/testosterone.pdb (added) * data/molecules/tmv_periodic_segment.pdb (added) * data/molecules/tmv_periodic_tube.pdb (added) * data/molecules/water.pdb (added) * src/Makefile.am (modified) * src/documentation/data.dox (added) * src/documentation/mainpage.dox (modified) Creating data dir for bondtables, databases, and molecules. - Moved ... Tue, 08 Nov 2011 11:45:15 GMT Frederik Heber [12facf] * src/Actions/hello.cpp (deleted) * src/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/Python/Pythontest/testsuite-python-pythontest.at (deleted) * tests/regression/Python/testsuite-python.at (modified) Removed now obsolete Pythontest including regression test. - as ... Tue, 08 Nov 2011 11:45:15 GMT Frederik Heber [48d3c0] * src/Actions/Makefile.am (modified) * src/Makefile.am (modified) DISTCHECKFIX: Added some missing header files in src/Actions. - ... Mon, 07 Nov 2011 12:23:52 GMT Frederik Heber [949953] * src/Actions/Action_impl_python.hpp (added) * src/Actions/Action_impl_undef.hpp (added) * src/Actions/Makefile.am (modified) * src/Actions/pyMoleCuilder.cpp (modified) * src/Makefile.am (modified) * src/builder_init.cpp (modified) * src/builder_init.hpp (modified) * src/cleanUp.cpp (added) * src/cleanUp.hpp (added) pyMoleCuilder now has full functionality. - For each header file ... Mon, 07 Nov 2011 10:46:37 GMT Frederik Heber [071243] * src/Actions/hello.cpp (modified) * src/Makefile.am (modified) Enhanced tiny example to resemble action structure. - Pythontest ... Fri, 04 Nov 2011 15:20:41 GMT Frederik Heber [aee2da] * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) Added BUILT_SOURCES as appendable variable in various Makefile.am's. Fri, 04 Nov 2011 15:20:41 GMT Frederik Heber [693a80] * src/Actions/pyMoleCuilder.cpp (added) * src/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/Python/CommandHelp/testsuite-python-commandhelp.at (added) * tests/regression/Python/testsuite-python.at (modified) Added pyMoleCuilder as python module with single exported function ... Fri, 04 Nov 2011 15:20:40 GMT Frederik Heber [2d31e1] * configure.ac (modified) * src/Actions/hello.cpp (modified) * src/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/Python/run.in (added) * tests/regression/Python/testsuite-python.at (modified) Python tests are now launched via small script run.in. - this is ... Fri, 04 Nov 2011 15:20:40 GMT Frederik Heber [715085] * configure.ac (modified) * m4/ax_python.m4 (added) * src/Actions/hello.cpp (added) * src/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/Python/testsuite-python.at (added) * tests/regression/testsuite.at (modified) Simple boost::python test program added. - we have a function ... Fri, 04 Nov 2011 15:19:32 GMT Frederik Heber [3b5fca] * src/Makefile.am (modified) FIX: joiner, analzer and units lacked appropriate ..._LDFLAGS. - ... Fri, 04 Nov 2011 15:19:11 GMT Frederik Heber [d24953] * src/Makefile.am (modified) * tests/CodeChecks/testsuite-config_h.at (modified) * tests/CodeChecks/testsuite-memdebug.at (modified) DISTCHECKFIX: target unity.cpp has no MemDebug.hpp or config.h. - ... Fri, 04 Nov 2011 08:07:54 GMT Frederik Heber [262ecc] * m4/boost.m4 (modified) * src/Fragmentation/Makefile.am (modified) * src/Makefile.am (modified) DISTCHECKFIX: Forgotten .hpp files included. Thu, 03 Nov 2011 19:44:02 GMT Frederik Heber [ab26c3] * src/Dynamics/VerletForceIntegration.hpp (modified) * src/Makefile.am (modified) * src/Parser/PcpParser.cpp (modified) * src/Thermostats/Berendsen.cpp (modified) * src/Thermostats/Langevin.cpp (modified) * src/Thermostats/NoseHoover.cpp (modified) * src/Thermostats/ThermoStatContainer.cpp (moved) * src/Thermostats/ThermoStatContainer.hpp (moved) * src/Thermostats/Woodcock.cpp (modified) * src/World.cpp (modified) Moved ThermoStatContainer to folder src/Thermostats. Thu, 03 Nov 2011 19:44:01 GMT Frederik Heber [41a467] * src/Actions/CommandAction/BondLengthTableAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/GraphAction/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/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified) * src/Dynamics/MinimiseConstrainedPotential.cpp (modified) * src/Makefile.am (modified) * src/Parser/ConfigFileBuffer.cpp (moved) * src/Parser/ConfigFileBuffer.hpp (moved) * src/Parser/Makefile.am (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PcpParser_helper.cpp (added) * src/Parser/PcpParser_helper.hpp (added) * src/Parser/Psi3Parser.cpp (modified) * src/ThermoStatContainer.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/TextUI/TextWindow.cpp (modified) * src/config.cpp (modified) * src/config.hpp (modified) LARGE: config class is now just a tiny container. - this was ... Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber [d3abb1] * src/Actions/GraphAction/DepthFirstSearchAction.cpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Graph/DepthFirstSearchAnalysis.cpp (modified) * src/Makefile.am (modified) * src/MoleculeLeafClass.cpp (added) * src/MoleculeLeafClass.hpp (added) * src/molecule.hpp (modified) * src/moleculelist.cpp (modified) Extracted MoleculeLeafClass into own module. - removed some ... Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber [ba94c5] * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Fragmentation.hpp (modified) * src/Fragmentation/UniqueFragments.cpp (modified) * src/Fragmentation/fragmentation_helpers.cpp (modified) * src/Fragmentation/fragmentation_helpers.hpp (modified) * src/Makefile.am (modified) * src/graph.cpp (deleted) * src/graph.hpp (deleted) * src/molecule.cpp (modified) * src/molecule.hpp (modified) Removed modules graph.[ch]pp. - typedef of KeyStack is placed in ... Tue, 25 Oct 2011 12:08:03 GMT Frederik Heber [246e13] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Fragmentation/Fragmentation.cpp (moved) * src/Fragmentation/Fragmentation.hpp (added) * src/Fragmentation/Makefile.am (modified) * src/Makefile.am (modified) * src/molecule.hpp (modified) * src/molecule_graph.cpp (modified) Placed FragmentMolecule, FragmentBOSSANOVA and subfunctions into own ... Tue, 25 Oct 2011 12:08:02 GMT Frederik Heber [d9a032] * src/Fragmentation/Makefile.am (modified) * src/Makefile.am (modified) Initiated own conveniance library for folder src/Fragmentation. - ... Tue, 25 Oct 2011 12:08:02 GMT Frederik Heber [ba1823] * src/Fragmentation/fragmentation_helpers.cpp (added) * src/Fragmentation/fragmentation_helpers.hpp (added) * src/Makefile.am (modified) * src/molecule_fragmentation.cpp (modified) Moved all helpers fragmentation functions into folder src/Fragmentation. Mon, 17 Oct 2011 20:17:51 GMT Frederik Heber [a9b86d] * src/Dynamics/LinearInterpolationBetweenSteps.hpp (modified) * src/Dynamics/MinimiseConstrainedPotential.cpp (modified) * src/Dynamics/VerletForceIntegration.hpp (modified) * src/Fragmentation/EnergyMatrix.cpp (added) * src/Fragmentation/EnergyMatrix.hpp (added) * src/Fragmentation/ForceMatrix.cpp (added) * src/Fragmentation/ForceMatrix.hpp (added) * src/Fragmentation/HessianMatrix.cpp (added) * src/Fragmentation/HessianMatrix.hpp (added) * src/Fragmentation/KeySetsContainer.cpp (added) * src/Fragmentation/KeySetsContainer.hpp (added) * src/Fragmentation/Makefile.am (added) * src/Fragmentation/MatrixContainer.cpp (added) * src/Fragmentation/MatrixContainer.hpp (added) * src/Fragmentation/analyzer.cpp (modified) * src/Fragmentation/datacreator.cpp (modified) * src/Fragmentation/defs.hpp (added) * src/Fragmentation/helpers.cpp (added) * src/Fragmentation/helpers.hpp (added) * src/Fragmentation/joiner.cpp (modified) * src/Fragmentation/parser.cpp (deleted) * src/Fragmentation/parser.hpp (deleted) * src/Graph/BondGraph.cpp (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/atom.cpp (modified) * src/atom_atominfo.cpp (modified) Split up modules parser.[ch]pp into one module per class. - fixed ... Mon, 17 Oct 2011 16:18:54 GMT Frederik Heber [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 ...