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(parent: 5d39375) | patch
Index groups for MdModules from grompp
authorChristian Blau <cblau@gwdg.de>
Fri, 23 Aug 2019 13:56:22 +0000 (15:56 +0200)
committerChristian Blau <cblau@gwdg.de>
Sun, 25 Aug 2019 17:13:20 +0000 (19:13 +0200)
commitc3d15cd83aca2488e89473a9277d297ebda9b4d5
tree2c201e89611076f333334c95df392c3506729845tree | snapshot
parent5d393755148f312fcb1ab8f640078ad6b34944e0commit | diff
Index groups for MdModules from grompp

Make index groups available for mdrun modules during preprocessing.
Notify mdrun modules with a DefaultIndexGroupsAndNames class that
translates index group names into atom indices.

refs #2282

Change-Id: Idc1bc3a5840e7b7ec3c82904416887b02417c92c
src/gromacs/gmxpreprocess/grompp.cpp diff | blob | history
src/gromacs/gmxpreprocess/readir.cpp diff | blob | history
src/gromacs/gmxpreprocess/readir.h diff | blob | history
src/gromacs/mdrun/mdmodules.h diff | blob | history
src/gromacs/selection/indexutil.cpp diff | blob | history
src/gromacs/selection/indexutil.h diff | blob | history
src/gromacs/selection/tests/indexutil.cpp diff | blob | history
Local GROMACS mirror with custom stuff