Use gmx_mtop_t in selections, part 1
commitf00035324e17c41088ee776503a5835eec3baeba
authorTeemu Murtola <teemu.murtola@gmail.com>
Mon, 20 Jun 2016 17:59:30 +0000 (20 20:59 +0300)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 12 Oct 2016 20:01:22 +0000 (12 22:01 +0200)
treecdbae3debb3780f3926ba2270f2f0d5075c7e92d
parent3257f555c37dc0d2708f89d3d71411b961de7aab
Use gmx_mtop_t in selections, part 1

Make the C++ analysis framework (and insert-molecules, which is also
using selections) use a gmx_mtop_t as the initial internal format to
load the topology, and make SelectionCollection::setTopology() use an
mtop.  Adapt tests.  One test is disabled as it is much easier to
re-enable it after the next step in the conversion process than in this
intermediate state.

Internally, the mtop structure is still converted to t_topology for use
in lower levels and in the tool code.

This change also makes it possible to convert the analysis tools and gmx
insert-molecules to use gmx_mtop_t independently from changes in the
selection code.

Part of #1862.

Change-Id: I3ce03c6524b27f0f44168890ac1a4a491da52a4c
18 files changed:
src/gromacs/gmxpreprocess/insert-molecules.cpp
src/gromacs/gmxpreprocess/read-conformation.cpp
src/gromacs/gmxpreprocess/read-conformation.h
src/gromacs/selection/indexutil.cpp
src/gromacs/selection/indexutil.h
src/gromacs/selection/selectioncollection.cpp
src/gromacs/selection/selectioncollection.h
src/gromacs/selection/selectionoptionbehavior.cpp
src/gromacs/selection/selectionoptionbehavior.h
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/mtop_util.cpp
src/gromacs/topology/mtop_util.h
src/gromacs/trajectoryanalysis/analysissettings.cpp
src/gromacs/trajectoryanalysis/analysissettings.h
src/gromacs/trajectoryanalysis/runnercommon.cpp