# # ChangeLog for src/Fragmentation # # Generated by Trac 1.4.4 # Apr 4, 2025, 5:43:01 AM Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber [6829d2] * src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp (modified) * src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) * src/Fragmentation/Summation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/SetValues/Fragment.cpp (modified) * src/Fragmentation/Summation/SetValues/Fragment.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) MPQCData additionally stores the atomic number per nuclei. - in ... Thu, 20 Oct 2016 20:54:23 GMT Frederik Heber [a1c8fa] * src/Atom/atom_bondedparticle.cpp (modified) * src/Atom/atom_bondedparticleinfo.cpp (modified) * src/Atom/atom_bondedparticleinfo.hpp (modified) * src/Fragmentation/AdaptivityMap.cpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/fragmentation_helpers.cpp (modified) FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored ... Sun, 18 Sep 2016 19:52:03 GMT Frederik Heber [34709f] * src/Fragmentation/Exporters/unittests/Makefile.am (modified) DISTFIX: SphericalPointDistribution_assistant.hpp missing in Makefile.am. Wed, 14 Sep 2016 18:43:53 GMT Frederik Heber [291ad9] * src/Fragmentation/Summation/SetValues/FragmentForces.cpp (modified) * src/Fragmentation/Summation/SetValues/FragmentForces.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/FragmentForcesUnitTest.cpp (added) * src/Fragmentation/Summation/SetValues/unittests/FragmentForcesUnitTest.hpp (added) * src/Fragmentation/Summation/SetValues/unittests/Makefile.am (modified) Added operator+=() to FragmentForces and unit test. - FIX: ... Wed, 14 Sep 2016 18:43:46 GMT Frederik Heber [964c63] * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) Need to check given max-meshwidth for not being too large w.r.t delta. Wed, 14 Sep 2016 18:43:46 GMT Frederik Heber [dd9b90] * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Exporters/unittests/ExportGraph_ToJobsUnitTest.cpp (modified) FIX: Fragment grid may also become smaller than specified level. - ... Wed, 14 Sep 2016 18:43:46 GMT Frederik Heber [eaef9b] * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) Modying nfc by power of 2 for each additional level in fragment grid. Wed, 14 Sep 2016 18:43:45 GMT Frederik Heber [45f4b6b] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp (modified) FragmentationLongRangeResults requires additional zeroinstance in ... Wed, 14 Sep 2016 18:43:45 GMT Frederik Heber [ebadb4] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp (modified) FragmentationChargeDensity requires additional zeroinstance in cstor. Wed, 14 Sep 2016 18:43:45 GMT Frederik Heber [b5134a] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp (modified) Split operations in FragmentationChargeDensity into cstor and ... Wed, 14 Sep 2016 18:43:45 GMT Frederik Heber [409a05] * src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) ..SumUpPerLevel are now functors that allow to set the zero instance ... Wed, 14 Sep 2016 18:43:45 GMT Frederik Heber [da098d2] * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/AllLevelSummator.hpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Makefile.am (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/Fragmentation/Summation/ZeroInstanceInitializer.hpp (added) ..Summators and AllLevel..Summators pass through ZeroInstance, added ... Wed, 14 Sep 2016 18:43:45 GMT Frederik Heber [3d444a] * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/Summation_impl.hpp (modified) (Orthogonal)Summation's Sum() can be further simplified now. Wed, 14 Sep 2016 18:43:45 GMT Frederik Heber [ff7ac6] * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (modified) * src/Fragmentation/Summation/Summation_impl.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) BREAKS: Summation and OrthogonalSummation both now allow to set a ... Wed, 14 Sep 2016 18:43:45 GMT Frederik Heber [f856ec] * src/Fragmentation/Summation/SetValues/Histogram.cpp (modified) Histogram uses copy instead of superposeOtherHistogram() when ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [760fa22] * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) FragmentationLongRangeResults::operator() does not need to calculate ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [11edf0] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Containers/GridDownsampler.cpp (added) * src/Fragmentation/Summation/Containers/GridDownsampler.hpp (added) * src/Fragmentation/Summation/Containers/Makefile.am (modified) Added GridDownsampler as static functor. - extracted function from ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [2ebfd7] * src/Fragmentation/Summation/Containers/MPQCData.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) MPQCData::assignWithDownsampledGrid() uses downsample(). - in order ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [160ad7] * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp (modified) * src/Fragmentation/Exporters/unittests/ExportGraph_ToJobsUnitTest.cpp (added) * src/Fragmentation/Exporters/unittests/ExportGraph_ToJobsUnitTest.hpp (added) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) ExportGraph_ToJobs::operator() now calculates a specific level for ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [b839fb] * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp (modified) Extracted getDomainGrid from ExportGraph_ToJobs as static fct. Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [57fda0] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) SamplingGrid::operator*=(), ::superposeOtherGrids() and ::integral() ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [6a5eb2] * src/Fragmentation/Summation/SetValues/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) SamplingGrid::downsample() uses padWithZerosForEvenNumberedSamples(). ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [d56e21] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.hpp (modified) Added padWithZerosForEvenNumberedSamples(), required by downsample(). ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [91e7658] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.hpp (modified) SamplingGridUnitTest checks downsample on window. - FIX: ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [06653a] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.hpp (modified) SamplingGrid has downsample() function. - we need this when small ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [cb30d9] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.hpp (modified) Extended SamplingGridProperties::isCompatible() to allow more finely ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [ca4b372] * src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp (modified) Added getSurplusLevel() to SamplingGridProperties. - FIX: ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [336da8] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) WindowGrid_converter's refactored a bit with ... Wed, 14 Sep 2016 18:42:53 GMT Frederik Heber [c1948c] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp (modified) Added getDiscreteWindowIndices() and getDiscreteWindowLengthPerAxis() ... Wed, 14 Sep 2016 18:42:52 GMT Frederik Heber [978234] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties_inline.hpp (modified) FIX: Made getGridPointsPerAxis() not use pow() in every call. Wed, 14 Sep 2016 18:42:52 GMT Frederik Heber [e51f2c] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (modified) * src/Potentials/PartialNucleiChargeFitter.cpp (modified) Renamed SamplingGrid::getDiscreteWindowIndices() -> ... Wed, 14 Sep 2016 18:42:52 GMT Frederik Heber [5b1e5e] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties_inline.hpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp (modified) * src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.cpp (modified) FIX: Replaced 3 by NDIM in SamplingGrid which avoids some confusion ... Wed, 14 Sep 2016 18:42:52 GMT Frederik Heber [028790] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp (modified) Moved getNearestLowerGridPoint and ..Higher:: from SamplingGrid to ... Wed, 14 Sep 2016 18:42:52 GMT Frederik Heber [c6ddcb] * src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) * src/Fragmentation/Exporters/SaturatedFragment.hpp (modified) * src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SaturatedFragmentUnitTest.hpp (modified) Added getRoughBoundingBox to SaturatedFragment. Wed, 14 Sep 2016 18:42:52 GMT Frederik Heber [c24071] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Fragmentation/Exporters/ExportGraph.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp (modified) ExportGraph::operator() now returns bool. - FragmentationAction ... Wed, 14 Sep 2016 13:36:04 GMT Frederik Heber [3dadd5] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Revert "Removing SphericalPointDistribution::getSimplePolygon() to ... Wed, 14 Sep 2016 13:36:04 GMT Frederik Heber [1af2ae] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) FIX: SphericalPointDistribution::findBestMatching() does not assert ... Wed, 14 Sep 2016 07:02:33 GMT Frederik Heber [fe90ab] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) recurseMatching() now takes connections into account. - ... Wed, 14 Sep 2016 07:02:33 GMT Frederik Heber [36bd59] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) FIX: Need to check whether old and newcenter are not linear dependent. Wed, 14 Sep 2016 07:02:31 GMT Frederik Heber [2ccdf4] * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest_assistant.hpp (modified) Fixing getConnectionTest() due to ambiguous tesselation. - with N=8 ... Mon, 12 Sep 2016 23:58:11 GMT Frederik Heber [2d8c4e] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) Removed all IsZero() checking and special cases for the triangle idea. Mon, 12 Sep 2016 23:48:37 GMT Frederik Heber [6393ff] * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution_getConnections.cpp (added) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest_assistant.hpp (added) * src/Fragmentation/Makefile.am (modified) Added getConnections() to SphericalPointDistribution. - we use ... Mon, 12 Sep 2016 23:48:37 GMT Frederik Heber [3678eb] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) Added calculation of center of minimum distance by bisection. - ... Mon, 12 Sep 2016 23:48:36 GMT Frederik Heber [0983e6] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) Refactoring SphericalPointDistribution to combine point list and ... Mon, 12 Sep 2016 23:48:36 GMT Frederik Heber [653cea] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) SphericalPointDistribution is now working with bond degree weights. ... Mon, 12 Sep 2016 23:48:36 GMT Frederik Heber [450adf] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) Extracted joinPoints() function to make it accessible to tests. - ... Mon, 12 Sep 2016 23:48:36 GMT Frederik Heber [2199c2] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) Extended SphericalPointDistribution::Polygon_t to WeightedPolygon_t. ... Mon, 12 Sep 2016 23:48:34 GMT Frederik Heber [b67d89] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) Using the idea of three points giving a triangle to find rotation ... Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [158ecb] * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) Extended SphericalPointDistributionUnitTest to two and three matching ... Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [b3c052] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) Dropped quaternion rotation for simple arbitrary rotation axis and ... Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [8e4471] * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) Added "arbitrary" rotation for matchSphericalPointDistributionsTest_2(). Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [92bc5c] * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) Adding QuaternionTest for SphericalPointDistributionUnitTest, fixed ... Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [f9d85f] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) Implemented rotations via boost::quaternions. Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [8d38e6] * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (modified) Added more unit test functions up to N=8 to ... Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [946948] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) FIX: SphericalPointDistribution succeeds with unit test. - removed ... Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [7e81ca] * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) Added Logging to SphericalPointDistribution for debugging. Mon, 12 Sep 2016 14:03:15 GMT Frederik Heber [6cb1cd] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Removing SphericalPointDistribution::getSimplePolygon() to allow for ... Mon, 12 Sep 2016 14:03:11 GMT Frederik Heber [0c42f2] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution_getPoints.cpp (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Extended SaturateAction to be able to deal with bonded atoms. - ... Sat, 10 Sep 2016 16:01:20 GMT Frederik Heber [64cafb2] * src/Actions/AtomAction/SaturateAction.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.cpp (modified) * src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) * src/Fragmentation/Exporters/unittests/Makefile.am (modified) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp (added) * src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp (added) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_carbon.at (modified) * tests/regression/Atoms/Saturate/testsuite-atoms-saturate_nitrogen.at (modified) Revert "Trimmed down SphericalPointDistribution to what is needed at ... Sat, 10 Sep 2016 16:01:20 GMT Frederik Heber [2312fc6] * src/Fragmentation/Exporters/SaturatedBond.cpp (modified) SaturateBond now uses default angle and Bond length with warning when ... Fri, 09 Sep 2016 17:23:11 GMT Frederik Heber [f83e26] * src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified) FIX: FragmentationResultContainer did not clear cycles on clear(). Fri, 09 Sep 2016 13:58:02 GMT Frederik Heber [4fa333] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Fragmentation/Homology/AtomFragmentsMap.cpp (modified) * src/Fragmentation/Homology/AtomFragmentsMap.hpp (modified) FIX: AtomFragmentsMap::clear() did not clear fullkeysets. Fri, 09 Sep 2016 13:51:43 GMT Frederik Heber [61fc12] * src/Fragmentation/Fragmentation.cpp (modified) FIX: FragmentBOSSANOVA got full molecule as restricted keyset. - ... Fri, 09 Sep 2016 13:51:36 GMT Frederik Heber [34af97] * src/Fragmentation/KeySetsContainer.cpp (modified) * src/Fragmentation/unittests/KeySetsContainerUnitTest.cpp (modified) * src/Fragmentation/unittests/KeySetsContainerUnitTest.hpp (modified) FIX: KeySetsContainer::insert(KeySetsContainer&) was not fully ... Fri, 09 Sep 2016 08:22:09 GMT Frederik Heber [647148] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Homology/HomologyGraph_getFromKeyset.cpp (modified) FIX: HomologyGraph's getNodeFromSet() and getEdgesFromSet ignored ... Fri, 09 Sep 2016 08:21:34 GMT Frederik Heber [ce70d25] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) Added some asserts and checks in context of SaturatedFragment and ... Tue, 06 Sep 2016 14:36:46 GMT Frederik Heber [0f5956] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.def (modified) * src/Fragmentation/Fragmentation.cpp (modified) * src/Fragmentation/Fragmentation.hpp (modified) * tests/Python/AllActions/options.dat (modified) Added "parse-state-files" option to fragment-molecule which is off by ... Wed, 18 May 2016 22:02:57 GMT Frederik Heber [4f42c9] * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) VMGFragmentController uses atom's particlename to get associated ... Wed, 18 May 2016 22:02:54 GMT Frederik Heber [8eafd6] * src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) * src/Fragmentation/Summation/SetValues/SamplingGrid.hpp (modified) * src/Potentials/PartialNucleiChargeFitter.cpp (modified) Fixed typo in PartialNucleiChargeFitter. Wed, 18 May 2016 22:02:07 GMT Frederik Heber [d9dbef] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.cpp (added) * src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.hpp (added) * src/Fragmentation/Makefile.am (modified) Added another ExportGraph for obtaining AtomFragmentsMap's ... Wed, 18 May 2016 22:02:07 GMT Frederik Heber [70aeed] * src/Fragmentation/Homology/AtomFragmentsMap.cpp (modified) * src/Fragmentation/Homology/AtomFragmentsMap.hpp (modified) Added additional "force" keysets to AtomFragmentsMap. Wed, 18 May 2016 22:02:07 GMT Frederik Heber [d410e25] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) Interfragmenter now access singleton AtomFragmentsMap. - i.e. we do ... Wed, 18 May 2016 22:02:06 GMT Frederik Heber [2fd88d1] * src/Fragmentation/Homology/AtomFragmentsMap.cpp (modified) * src/Fragmentation/Homology/AtomFragmentsMap.hpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) AtomFragmentsMap now may return partial map on a vector of atoms with ... Wed, 18 May 2016 22:02:06 GMT Frederik Heber [78202b] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/ParseAtomFragmentsAction.cpp (added) * src/Actions/PotentialAction/ParseAtomFragmentsAction.def (added) * src/Actions/PotentialAction/ParseAtomFragmentsAction.hpp (added) * src/Actions/PotentialAction/SaveAtomFragmentsAction.cpp (added) * src/Actions/PotentialAction/SaveAtomFragmentsAction.def (added) * src/Actions/PotentialAction/SaveAtomFragmentsAction.hpp (added) * src/Fragmentation/Homology/AtomFragmentsMap.hpp (modified) * src/Fragmentation/KeySet.hpp (modified) * tests/Python/AllActions/options.dat (modified) Adding potential action to parse and save atom fragment associations. ... Wed, 18 May 2016 22:02:06 GMT Frederik Heber [16d67a] * src/Fragmentation/Homology/AtomFragmentsMap.cpp (modified) * src/Fragmentation/Homology/AtomFragmentsMap.hpp (modified) AtomFragmentsMap is now serializable. Wed, 18 May 2016 22:02:06 GMT Frederik Heber [d713ce] * src/Fragmentation/Homology/AtomFragmentsMap.cpp (moved) * src/Fragmentation/Homology/AtomFragmentsMap.hpp (moved) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) * src/Fragmentation/Makefile.am (modified) AtomFragmentsMap is now a Singleton and part of Homology code. Wed, 18 May 2016 22:02:06 GMT Frederik Heber [bd6e5c] * src/Fragmentation/AtomFragmentsMap.cpp (modified) * src/Fragmentation/AtomFragmentsMap.hpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) Prepared AtomFragmentsMap to work in ids, not instances. - no more ... Wed, 18 May 2016 22:02:06 GMT Frederik Heber [d45ed9] * src/Fragmentation/AtomFragmentsMap.cpp (added) * src/Fragmentation/AtomFragmentsMap.hpp (added) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) * src/Fragmentation/Makefile.am (modified) Abstracted atom -> fragment association out of Interfragmenter. Wed, 18 May 2016 22:02:06 GMT Frederik Heber [b0bc13] * src/Fragmentation/Homology/HomologyGraph.hpp (modified) FIX: HomologyGraph has explicit cstors for KeySet and IndexSet. - ... Wed, 18 May 2016 21:56:59 GMT Frederik Heber [7debff] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.hpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/VMGJob.cpp (modified) VMGData additionally stores absolute residual. - we check for ... Wed, 18 May 2016 21:55:40 GMT Frederik Heber [9ff818] * src/Fragmentation/Summation/Containers/MPQCData.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.hpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/VMGJob.cpp (modified) MPQCJob and VMGJob contain reached and desired accuracy. - both set ... Sat, 07 May 2016 07:05:19 GMT Frederik Heber [666e9e] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.def (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * tests/Python/AllActions/options.dat (modified) VMGFragmentController and FragmentationAutomationAction accept ... Sat, 07 May 2016 07:05:19 GMT Frederik Heber [0ba27c9] * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp (modified) FragmentationLongRangeResults now takes additional implicit charge ... Thu, 11 Feb 2016 08:07:11 GMT Frederik Heber [2affd1] * src/Actions/FillAction/FillRegularGridAction.cpp (modified) * src/Actions/FillAction/FillVolumeAction.cpp (modified) * src/Actions/FillAction/SuspendInMoleculeAction.cpp (modified) * src/Actions/GraphAction/UpdateMoleculesAction.cpp (modified) * src/Actions/MoleculeAction/BondFileAction.def (modified) * src/Actions/MoleculeAction/ChangeNameAction.def (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.def (modified) * src/Actions/MoleculeAction/SaveBondsAction.def (modified) * src/Actions/MoleculeAction/SaveTemperatureAction.def (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.hpp (modified) * src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp (modified) * src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * src/Analysis/unittests/AnalysisPairCorrelationUnitTest.hpp (modified) * src/Fragmentation/Exporters/ExportGraph.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp (modified) * src/Graph/ConnectedSubgraph.cpp (modified) * src/Graph/DepthFirstSearchAnalysis.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/XmlParser.cpp (modified) * src/Parser/XyzParser.cpp (modified) * src/UIElements/TextUI/TextWindow.cpp (modified) * src/UIElements/TextUI/TextWindow.hpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.cpp (modified) * src/UIElements/Views/Qt4/MoleculeList/QtMoleculeList.hpp (modified) * src/World.cpp (modified) * src/World.hpp (modified) * src/molecule.hpp (modified) Removed molecules_deprecated from World and unnecessary includes of ... Thu, 11 Feb 2016 08:07:11 GMT Frederik Heber [df5b8c] * src/Fragmentation/Exporters/ExportGraph.cpp (modified) * src/Fragmentation/Exporters/ExportGraph.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified) * src/Fragmentation/Fragmentation.cpp (modified) Replaced MoleculeListClass in ExportGraph by vector of molecules. - ... Tue, 02 Feb 2016 17:50:29 GMT Frederik Heber [3690e4] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/ResultContainer_impl.hpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) * src/Fragmentation/Summation/Containers/MPQCDataFused.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataFused.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataMap.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (modified) * src/Fragmentation/Summation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/FragmentForces.cpp (added) * src/Fragmentation/Summation/SetValues/FragmentForces.hpp (added) * src/Fragmentation/Summation/SetValues/Makefile.am (modified) * src/Jobs/ChargeSmearer.cpp (added) * src/Jobs/ChargeSmearer.hpp (added) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCCommandJob.cpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) * src/Jobs/WindowGrid_converter.hpp (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Views/Qt4/Plotting/Makefile.am (modified) * src/controller_MPQCCommandJob.cpp (modified) * tests/Python/AllActions/options.dat (modified) Merge branch 'Enhancing_Interdistance' into Candidate_v1.5.1 Tue, 13 Oct 2015 20:14:33 GMT Frederik Heber [17e4fd] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.def (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) * src/Jobs/WindowGrid_converter.cpp (modified) * src/Jobs/WindowGrid_converter.hpp (modified) * tests/Python/AllActions/options.dat (modified) Added new option DoSmearElectronicCharges to ... Tue, 13 Oct 2015 20:14:32 GMT Frederik Heber [cee9e8] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) Added Interfragmenter::findLargestCutoff() to find largest Rcut not ... Tue, 13 Oct 2015 20:14:32 GMT Frederik Heber [b1c5f46] * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) Interfragmenter now combines two fragments up to (in sum) till ... Tue, 13 Oct 2015 20:14:32 GMT Frederik Heber [0d9053] * src/Fragmentation/Interfragmenter.cpp (modified) * src/Fragmentation/Interfragmenter.hpp (modified) Exracted several functions out of Interfragmenter::operator(). - ... Tue, 13 Oct 2015 20:14:16 GMT Frederik Heber [7537d1] * src/Fragmentation/Automation/ResultContainer_impl.hpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/controller_MPQCCommandJob.cpp (modified) Removing setting net force to zero and setting hasForce to true. Tue, 13 Oct 2015 20:12:54 GMT Frederik Heber [ff347f] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataFused.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataMap.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (modified) Added gathering of full and longrange forces into extra file. - ... Tue, 13 Oct 2015 20:12:54 GMT Frederik Heber [20bb3b] * src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) * src/Jobs/MPQCCommandJob.cpp (modified) MPQCData now also uses FragmentForces (instead of typedef ... Tue, 13 Oct 2015 20:12:54 GMT Frederik Heber [94db13] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/MPQCDataFused.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataFused.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataMap.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (modified) * src/Fragmentation/Summation/Converter/DataConverter.hpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) Again changes to obtain correct longrange forces, also forces are ... Sun, 11 Oct 2015 07:11:38 GMT Frederik Heber [6c30ab] * src/Fragmentation/Exporters/SaturatedBond.cpp (modified) Assertion in SaturateBond now states element. Sun, 11 Oct 2015 07:11:15 GMT Frederik Heber [83a425] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataMap.hpp (modified) * src/Fragmentation/Summation/Converter/DataConverter.hpp (modified) Split off sampled_potential im VMGDataMap_t into separate fusion ... Sun, 11 Oct 2015 07:11:15 GMT Frederik Heber [d200ae] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.cpp (modified) * src/Fragmentation/Summation/Containers/VMGData.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataFused.hpp (modified) * src/Fragmentation/Summation/Containers/VMGDataMap.hpp (modified) * src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (modified) * src/Fragmentation/Summation/SetValues/FragmentForces.cpp (added) * src/Fragmentation/Summation/SetValues/FragmentForces.hpp (added) * src/Fragmentation/Summation/SetValues/Makefile.am (modified) Added new SetValues FragmentForces. - struct is particle_forces ... Sun, 11 Oct 2015 07:11:15 GMT Frederik Heber [9593d1] * src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) FIX: Picking maximum axis length in ExportGraph_ToJobs for MPQCJob. ... 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. - ... Fri, 24 Jul 2015 16:44:35 GMT Frederik Heber [fac58f] * src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) * src/Parser/FormatParser.hpp (modified) * src/Parser/FormatParserInterface.hpp (modified) * src/Parser/FormatParserStorage.cpp (modified) * src/Parser/FormatParserStorage.hpp (modified) * src/Parser/FormatParser_common.cpp (modified) * src/Parser/MpqcParser.cpp (modified) * src/Parser/MpqcParser.hpp (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PcpParser.hpp (modified) * src/Parser/PdbParser.cpp (modified) * src/Parser/PdbParser.hpp (modified) * src/Parser/Psi3Parser.cpp (modified) * src/Parser/Psi3Parser.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/XmlParser.cpp (modified) * src/Parser/XmlParser.hpp (modified) * src/Parser/XyzParser.cpp (modified) * src/Parser/XyzParser.hpp (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/ParserXmlUnitTest.cpp (modified) * src/Parser/unittests/ParserXyzUnitTest.cpp (modified) * src/moleculelist.cpp (modified) Converted FormatParser::save() to using vector of const atom ptrs. ...