# # ChangeLog for tests/regression/Fragmentation/ParseSaveFragmentResults # # Generated by Trac 1.4.4 # Mar 21, 2025, 4:31:28 PM Mon, 08 May 2017 13:51:00 GMT Frederik Heber [557b39] * configure.ac (modified) * src/Actions/FragmentationAction/ParseFragmentResultsAction.cpp (modified) * tests/regression/DiffFragmentResultContainer.cpp (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/difffragmentresultcontainer.in (added) boost::serialization changed text output format. - needed to write ... Wed, 15 Mar 2017 18:15:56 GMT Frederik Heber [ef7b4b] * src/Jobs/MPQCJob_Work.cpp (modified) * src/Jobs/Makefile.am (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_jobmarkt_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_jobmarkt_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) ENABLEFIX: disable-jobmarket is now working. - needed to add ... Fri, 04 Nov 2016 09:37:51 GMT Frederik Heber [d03800] * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_disabled.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) TESTFIX: Redid all fragmentation containers for associated ... Fri, 04 Nov 2016 09:37:51 GMT Frederik Heber [ea63cb] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) * src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.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) Edges per Fragment passed on to FragmentationShortRangeResults. - ... Fri, 04 Nov 2016 09:37:49 GMT Frederik Heber [16c6f7] * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_OBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults_PBC.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) * tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (modified) * tests/regression/Potential/FitPartialCharges/pre/measurement_function.py (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) * tests/regression/Potential/FitPotential/pre/angle_common.pdb (added) * tests/regression/Potential/FitPotential/pre/angle_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/harmonic_homology.dat (deleted) * tests/regression/Potential/FitPotential/pre/improper_common.pdb (added) * tests/regression/Potential/FitPotential/pre/improper_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/length_common.pdb (added) * tests/regression/Potential/FitPotential/pre/length_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/lj_common.pdb (added) * tests/regression/Potential/FitPotential/pre/lj_homology.dat (modified) * tests/regression/Potential/FitPotential/pre/measurement_function.py (added) * tests/regression/Potential/FitPotential/pre/torsion_common.pdb (added) * tests/regression/Potential/FitPotential/pre/torsion_homology.dat (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) TESTFIX: Recreated fragmentation results and homology containers for ... 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 ... Mon, 19 Sep 2016 18:12:01 GMT Frederik Heber [059833] * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_enabled.dat (moved) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_disabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (modified) ENABLEFIX: FragmentResultsContainer serialization differs with no ... Fri, 09 Sep 2016 17:10:10 GMT Frederik Heber [73a5f7] * doc/userguide/userguide.xml (modified) * src/Actions/FragmentationAction/ParseFragmentResultsAction.cpp (added) * src/Actions/FragmentationAction/ParseFragmentResultsAction.def (added) * src/Actions/FragmentationAction/ParseFragmentResultsAction.hpp (added) * src/Actions/FragmentationAction/SaveFragmentResultsAction.cpp (added) * src/Actions/FragmentationAction/SaveFragmentResultsAction.def (added) * src/Actions/FragmentationAction/SaveFragmentResultsAction.hpp (added) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/create_results_dat.py (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (added) * tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (added) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) Added parsing and saving of fragment results container state. - ...