biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: 8bec463) | patch
Access to GaussTransform3D data
authorChristian Blau <cblau@gwdg.de>
Fri, 23 Aug 2019 08:26:07 +0000 (10:26 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 27 Aug 2019 13:39:40 +0000 (15:39 +0200)
commitecd9ba25f9ed89d0211e011a706ddc69f8a19553
treeb3b6bba730a3fb16c0db80fd03b3e0f723ac107btree | snapshot
parent8bec4630cd63c8db6b2899c9337f87f0a1ff943dcommit | diff
Access to GaussTransform3D data

Return a non-constant view to the GaussTransform3D to allow
sum reduction of Gauss transformation data via MPI. The alternative
to have the GaussTransform3D take a commrec to perform the
sum reduction itself leads to a cyclic dependency between
math and mdtypes modules.

refs #2282

Change-Id: I8b786965c3562ed84fe4e97fa0f68cf89ea0f03a
src/gromacs/math/gausstransform.cpp diff | blob | history
src/gromacs/math/gausstransform.h diff | blob | history
src/gromacs/math/tests/gausstransform.cpp diff | blob | history
Local GROMACS mirror with custom stuff