biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: bdebbba) | patch
Add update groups
authorBerk Hess <hess@kth.se>
Thu, 17 May 2018 22:22:37 +0000 (00:22 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Sat, 22 Sep 2018 12:28:45 +0000 (14:28 +0200)
commitcb1772dfeb0f36f073174e134f00942bfb12ee32
tree716720632a20587b8b4ccb3e9806be6dd1a426eatree | snapshot
parentbdebbbac56a3741697c09a146db5831aa30d663fcommit | diff
Add update groups

Adds functionality for detecting update groups, covered by tests.
Update groups are group that can be updated independently,
i.e. vsite are constructed from atoms with the group and constraints
only act on atoms within the group.
The functionality is not used yet.

Change-Id: I958983bc9010999cc7ce33b26daf587eda632c36
src/gromacs/mdlib/tests/CMakeLists.txt diff | blob | history
src/gromacs/mdlib/tests/updategroups.cpp [new file with mode: 0644] blob
src/gromacs/mdlib/updategroups.cpp [new file with mode: 0644] blob
src/gromacs/mdlib/updategroups.h [new file with mode: 0644] blob
src/gromacs/topology/idef.h diff | blob | history
Local GROMACS mirror with custom stuff