# # ChangeLog for src/Jobs/Grid # # Generated by Trac 1.4.4 # Mar 29, 2025, 1:53:17 AM Sun, 24 Feb 2013 12:59:34 GMT Frederik Heber [c91572] * src/Fragmentation/Automation/MPQCFragmentController.hpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/InterfaceVMGJob.hpp (modified) DOCUFIX: Replaced \text by \mathrm in some formulas. Sat, 16 Feb 2013 11:32:44 GMT Frederik Heber [ef918c] * src/Jobs/Grid/unittests/Makefile.am (modified) * src/Parser/Parameters/unittests/Makefile.am (modified) DISTFIX: typo in header files. Fri, 15 Feb 2013 17:09:58 GMT Frederik Heber [1f1f80] * src/Jobs/Grid/SamplingGrid.cpp (modified) FIX: SamplingGrid::get..GridPoint() checks for begin, end bounds. - ... Fri, 15 Feb 2013 17:09:58 GMT Frederik Heber [313f83] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) SamplingGrid::operator*=() can now deal with incongruent windows. - ... Fri, 15 Feb 2013 17:09:58 GMT Frederik Heber [fb3485] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) Refactored copy routine out of AddOntoWindow(). - this is ... Fri, 15 Feb 2013 17:09:57 GMT Frederik Heber [c0e8fb] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/Grid/SamplingGridProperties.hpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp (modified) Added SamplingGrid::isCongruent(). - also added unit test function. Fri, 15 Feb 2013 17:09:57 GMT Frederik Heber [56b04c] * src/Jobs/Grid/SamplingGrid.cpp (modified) FIX: SamplingGrid::getNearestLowerGridPoint(), and ::get..Upper..() ... Fri, 15 Feb 2013 17:09:57 GMT Frederik Heber [620517] * src/Jobs/Grid/Makefile.am (modified) * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/Grid/SamplingGrid_inline.hpp (added) FIX: SamplingGrid::getWindowGridPoints() was broken. - or at least ... 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, 15 Feb 2013 09:52:02 GMT Frederik Heber [64bafe0] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/Grid/unittests/Makefile.am (modified) SamplingGrid's Window start and end are now always set on a grid ... Fri, 15 Feb 2013 09:51:49 GMT Frederik Heber [c6355f] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp (modified) FIX: New non-zero window operations of SamplingGrid are now fully ... Fri, 15 Feb 2013 09:51:49 GMT Frederik Heber [de6dfb] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp (modified) Extending AddOntoWindow() by prefactor, can deal with differently ... Fri, 15 Feb 2013 09:51:49 GMT Frederik Heber [e2404f] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (modified) New SamplingGrid::setDomainSize() and ::setWindowSize() helper functions. Fri, 15 Feb 2013 09:51:48 GMT Frederik Heber [1a00bb] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/Grid/SamplingGridProperties.hpp (modified) * src/Jobs/Grid/unittests/Makefile.am (modified) * src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp (modified) Rewrote parts of SampingGrid such that a window of non-zero entries ... Fri, 15 Feb 2013 09:51:39 GMT Frederik Heber [98f8fe] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) SamplingGrid must have power of 2 grid size. - all number ... Thu, 14 Feb 2013 13:29:24 GMT Frederik Heber [3d9a8d] * src/Fragmentation/Automation/MPQCFragmentController.cpp (modified) * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/Grid/SamplingGridProperties.cpp (modified) * src/Jobs/Grid/SamplingGridProperties.hpp (modified) * src/Jobs/Grid/unittests/Makefile.am (modified) * src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp (modified) * src/Jobs/Grid/unittests/SamplingGridUnitTest.hpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/MPQCJob_binding.hpp (modified) * src/Jobs/VMGDebugGridJob.cpp (modified) * src/Jobs/VMGJob.cpp (modified) SamplingGrid has no more size parameter but an end array. - this ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber [beb16e] * 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/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/ZeroInstance.hpp (added) * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) Added template function ZeroInstance to have zero value in ... Thu, 15 Nov 2012 14:54:40 GMT Frederik Heber [e72c61] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) Added Sampling::integral(SamplingGrid&) that allows for a (charge) ... Thu, 15 Nov 2012 14:52:23 GMT Frederik Heber [a1fcc6] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) Added SamplingGrid::operator*=() for multiplying potential with ... Wed, 14 Nov 2012 15:41:03 GMT Frederik Heber [80959a1] * src/Jobs/Grid/SamplingGrid.cpp (modified) operator<<(SamplingGrid&) now gives info on size and level. Wed, 14 Nov 2012 15:41:02 GMT Frederik Heber [cb3363] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) Added SamplingGrid::integral(). - this is also used for output streamer. Wed, 14 Nov 2012 15:41:02 GMT Frederik Heber [c889b7] * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) * src/Jobs/Grid/SamplingGridProperties.cpp (modified) * src/Jobs/Grid/SamplingGridProperties.hpp (modified) * 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/unittests/Makefile.am (modified) Extended SamplingGrid to be usable as SetValue. - added ... 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 ... Wed, 14 Nov 2012 10:02:51 GMT Frederik Heber [28c025] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * 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/MPQCData.cpp (modified) * src/Jobs/MPQCData.hpp (modified) * src/Jobs/MPQCJob.cpp (modified) * src/Jobs/MPQCJob.hpp (modified) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGJob.cpp (modified) * src/Jobs/VMGJob.hpp (modified) Added SamplingGrid and SamplingGridProperties to contain information ...