Remove charge groups from domdec and localtop
commit28806b6e7960fdd9678abc79db74159283d3e7c1
authorBerk Hess <hess@kth.se>
Tue, 16 Apr 2019 14:19:01 +0000 (16 16:19 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 18 Apr 2019 15:18:16 +0000 (18 17:18 +0200)
tree083ba6bb613abc3bb63365883d8c292c37d7b2d6
parented7946e228504406b01c7afd315ad3a13529cc5c
Remove charge groups from domdec and localtop

Code explicitly handling charge groups has been removed in the domdec
module. Removed the charge groups from gmx_localtop_t.
Changed cginfo in forcerec to std::vector, which propagates into
the nbnxm module.
Parts of the TPI code are now commented out until reimplemented.

Change-Id: I9d3bffe26e34ebbb8e31ef97a9a7f1e0bea92306
Todo: Change naming from charge group to atom.
Todo: Remove duplicate counters for atoms and charge groups.
28 files changed:
src/gromacs/domdec/distribute.cpp
src/gromacs/domdec/domdec.cpp
src/gromacs/domdec/domdec.h
src/gromacs/domdec/domdec_constraints.cpp
src/gromacs/domdec/domdec_internal.h
src/gromacs/domdec/domdec_setup.cpp
src/gromacs/domdec/domdec_struct.h
src/gromacs/domdec/domdec_topology.cpp
src/gromacs/domdec/dump.cpp
src/gromacs/domdec/partition.cpp
src/gromacs/domdec/redistribute.cpp
src/gromacs/domdec/utility.cpp
src/gromacs/mdlib/constr.cpp
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdlib/shake.cpp
src/gromacs/mdlib/shake.h
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdrun/shellfc.cpp
src/gromacs/mdrun/tpi.cpp
src/gromacs/mdtypes/forcerec.h
src/gromacs/nbnxm/gridset.cpp
src/gromacs/nbnxm/gridset.h
src/gromacs/nbnxm/nbnxm.cpp
src/gromacs/nbnxm/nbnxm.h
src/gromacs/nbnxm/pairsearch.h
src/gromacs/topology/mtop_util.cpp
src/gromacs/topology/topology.cpp
src/gromacs/topology/topology.h