# # ChangeLog for src/Jobs/InterfaceVMGJob.cpp # # Generated by Trac 1.4.4 # Apr 10, 2025, 7:51:42 PM Fri, 03 May 2013 09:46:45 GMT Frederik Heber [e2925fd] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.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/Converter/DataConverter.hpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Eigenhistogram.dat (moved) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Eigenvalues.dat (moved) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Energy.dat (moved) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Forces.dat (moved) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_LongRangeEnergy.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_Times.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_VMGEnergy.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenhistogram.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Eigenvalues.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Energy.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Forces.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_Times.dat (moved) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentLongRangeResults.dat (added) * tests/regression/Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat (moved) * tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at (modified) Split long-range calculations into two parts to overcome ... Wed, 01 May 2013 07:53:28 GMT Frederik Heber [e4721d3] * src/Jobs/InterfaceVMGJob.cpp (modified) FIX: Average forces in InterfaceVMGJob only if there actually are ... Wed, 01 May 2013 07:53:26 GMT Frederik Heber [b6b21a] * 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/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) * tests/Python/AllActions/options.dat (modified) Added option DoPrintDebug to FragmentationAutomationAction. - this ... Fri, 15 Feb 2013 17:07:49 GMT Frederik Heber [b123a5] * src/Jobs/InterfaceVMGDebugGridJob.cpp (modified) * src/Jobs/InterfaceVMGDebugGridJob.hpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGDebugGridJob.cpp (modified) * src/Jobs/WindowGrid_converter.cpp (added) * src/Jobs/WindowGrid_converter.hpp (added) Shifted functions to add window onto grid into own namespace. - ... Fri, 15 Feb 2013 17:07:31 GMT Frederik Heber [8f3cdd] * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/VMGJob.cpp (modified) Adapted VMGJob and its Interface to new non-zero window use. - we ... Fri, 14 Dec 2012 17:39:52 GMT Frederik Heber [6d084a4] * src/Jobs/InterfaceVMGJob.cpp (modified) DEBUG: InterfaceVMGJob does not printGrids anymore. - output folder ... Mon, 10 Dec 2012 10:10:59 GMT Frederik Heber [a82602] * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) InterfaceVMGJob now also calculates nuclei interaction energy. - ... Mon, 10 Dec 2012 10:10:56 GMT Frederik Heber [0990e1] * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/VMGJob.cpp (modified) FIX: MemDebug needs to come after VMG stuff, otherwise we run into ... Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [a1436b] * src/Jobs/InterfaceVMGJob.cpp (modified) Printing now four grids for debugging in InterfaceVMG. - also ... Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [17fcbe7] * src/Jobs/InterfaceVMGJob.cpp (modified) FIX: Correcting normalization in InterfaceVMGJob among others. - ... Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [08cc62] * src/Jobs/InterfaceVMGJob.cpp (modified) DEBUG: Modified printing of summed grid charge and grid potential. ... Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [16b4fe] * src/Jobs/InterfaceVMGJob.cpp (modified) DEBUG: Added writing grids as VTK files to InterfaceVMGJob. - ... Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [03d422a] * src/Jobs/InterfaceVMGJob.cpp (modified) Added a normalization to interpolation of charges onto particle_grid ... Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [4adef7] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) Added some debugging output to FragmentationAutomationAction. Fri, 16 Nov 2012 14:13:47 GMT Frederik Heber [2bc560] * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGData.cpp (added) * src/Jobs/VMGData.hpp (added) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) Added VMGData as container for data returned from VMGJob::Work(). Thu, 15 Nov 2012 15:12:54 GMT Frederik Heber [cd77fc] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) Positions and charges of nuclei are also contained in MPQCData and ... Wed, 14 Nov 2012 10:02:51 GMT Frederik Heber [442cee] * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) Added potential_grid as output SamplingGrid to VMGJob and ... Wed, 14 Nov 2012 10:02:51 GMT Frederik Heber [d12d621] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Jobs/InterfaceVMGJob.cpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) VMGJob, MPQCJob, and MPQCData now contain information how to sample ... Wed, 14 Nov 2012 10:01:51 GMT Frederik Heber [88c2c1] * src/Jobs/InterfaceVMGJob.cpp (modified) DEBUG: Added output of grid intervals and extent. Tue, 13 Nov 2012 11:11:38 GMT Frederik Heber [e9cfc4] * src/Jobs/InterfaceVMGJob.cpp (added) * src/Jobs/InterfaceVMGJob.hpp (added) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) Added rudimentarily complete structure of interface to VMG and VMGJob ...