Use gmx_mtop_t in selections, part 2
authorTeemu Murtola <teemu.murtola@gmail.com>
Tue, 21 Jun 2016 18:42:59 +0000 (21:42 +0300)
committerBerk Hess <hess@kth.se>
Thu, 13 Oct 2016 20:56:43 +0000 (22:56 +0200)
commitb2b1088c3726cea7a5e696e11c81dfab8f82fe8d
treef4e417c00c7686429766cf007263294089538119
parente6b82dfd6a8c9c253b4a05280ffebafedecb8014
Use gmx_mtop_t in selections, part 2

Use gmx_mtop_t throughout low-level selection routines, i.e.,
centerofmass.cpp, poscalc.cpp, and indexutil.cpp.  Adapt test code,
which is now using gmx_mtop_t throughout as well.

In places where gmx_mtop_t is actually accessed, the changes are as
local as possible.  In most cases, some additional restructuring could
give better performance and/or much clearer code, but that is outside
the scope of this change.

Part of #1862.

Change-Id: Icc99432bddec04a325aef733df56571d709130fb
24 files changed:
src/gromacs/domdec/domdec.cpp
src/gromacs/gmxana/gmx_energy.cpp
src/gromacs/mdlib/constr.cpp
src/gromacs/selection/centerofmass.cpp
src/gromacs/selection/centerofmass.h
src/gromacs/selection/indexutil.cpp
src/gromacs/selection/indexutil.h
src/gromacs/selection/poscalc.cpp
src/gromacs/selection/poscalc.h
src/gromacs/selection/selection.cpp
src/gromacs/selection/selection.h
src/gromacs/selection/selectioncollection.cpp
src/gromacs/selection/tests/indexutil.cpp
src/gromacs/selection/tests/poscalc.cpp
src/gromacs/selection/tests/selectioncollection.cpp
src/gromacs/selection/tests/selectionoption.cpp
src/gromacs/selection/tests/toputils.cpp
src/gromacs/selection/tests/toputils.h
src/gromacs/topology/topology.cpp
src/gromacs/topology/topology.h
src/gromacs/trajectoryanalysis/analysissettings.h
src/gromacs/trajectoryanalysis/modules/pairdist.cpp
src/gromacs/trajectoryanalysis/modules/rdf.cpp
src/gromacs/trajectoryanalysis/modules/sasa.cpp