Convert gmx_mtop_t to C++
authorBerk Hess <hess@kth.se>
Tue, 13 Feb 2018 13:30:22 +0000 (14:30 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 3 Apr 2018 11:50:00 +0000 (13:50 +0200)
commit5018b5a0f165076593a535f6160749298de5de6d
treea9fe8d0a21c648375817ff8ed9b43217b2ca94ef
parent970c2db6573be73f87d0fade2b600bd1120ff09e
Convert gmx_mtop_t to C++

gmx_mtop_t now uses std vectors for moltype and molblock.
gmx_mtop_t, gmx_moltype_t and gmx_molblock_t now have constructors
and destructors.
Changed declarations of gmx_mtop_t* to not use a pointer or to use
std::unique_ptr.
Several sub-structs still use C style pointers and will be converted
later.

Change-Id: Iee802e4382a0a389496bb9395389e5926918d0f8
56 files changed:
src/gromacs/domdec/domdec.cpp
src/gromacs/domdec/domdec_constraints.cpp
src/gromacs/domdec/domdec_topology.cpp
src/gromacs/fileio/confio.cpp
src/gromacs/fileio/tngio.cpp
src/gromacs/fileio/tpxio.cpp
src/gromacs/gmxana/gmx_clustsize.cpp
src/gromacs/gmxana/gmx_disre.cpp
src/gromacs/gmxana/gmx_energy.cpp
src/gromacs/gmxana/gmx_nmeig.cpp
src/gromacs/gmxana/gmx_pme_error.cpp
src/gromacs/gmxana/gmx_trjconv.cpp
src/gromacs/gmxlib/chargegroup.cpp
src/gromacs/gmxpreprocess/convparm.cpp
src/gromacs/gmxpreprocess/gpp_atomtype.cpp
src/gromacs/gmxpreprocess/grompp.cpp
src/gromacs/gmxpreprocess/insert-molecules.cpp
src/gromacs/gmxpreprocess/readir.cpp
src/gromacs/gmxpreprocess/topio.cpp
src/gromacs/gmxpreprocess/topio.h
src/gromacs/gmxpreprocess/toputil.cpp
src/gromacs/listed-forces/disre.cpp
src/gromacs/listed-forces/orires.cpp
src/gromacs/mdlib/broadcaststructs.cpp
src/gromacs/mdlib/calc_verletbuf.cpp
src/gromacs/mdlib/constr.cpp
src/gromacs/mdlib/constraintrange.cpp
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdlib/lincs.cpp
src/gromacs/mdlib/ns.cpp
src/gromacs/mdlib/perf_est.cpp
src/gromacs/mdlib/qmmm.cpp
src/gromacs/mdlib/rf_util.cpp
src/gromacs/mdlib/settle.cpp
src/gromacs/mdlib/shellfc.cpp
src/gromacs/mdlib/shellfc.h
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdlib/tests/settle.cpp
src/gromacs/mdlib/vsite.cpp
src/gromacs/selection/indexutil.cpp
src/gromacs/selection/selectionoptionbehavior.cpp
src/gromacs/selection/tests/toputils.cpp
src/gromacs/selection/tests/toputils.h
src/gromacs/tools/convert_tpr.cpp
src/gromacs/topology/block.cpp
src/gromacs/topology/mtop_lookup.h
src/gromacs/topology/mtop_util.cpp
src/gromacs/topology/mtop_util.h
src/gromacs/topology/topology.cpp
src/gromacs/topology/topology.h
src/gromacs/topology/topsort.cpp
src/gromacs/trajectoryanalysis/analysissettings.cpp
src/gromacs/trajectoryanalysis/analysissettings.h
src/gromacs/trajectoryanalysis/runnercommon.cpp
src/programs/mdrun/membed.cpp
src/programs/mdrun/runner.cpp