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(parent: f6fce14) | patch
Remove mols from gmx_mtop_t
authorBerk Hess <hess@kth.se>
Wed, 14 Feb 2018 14:36:49 +0000 (15:36 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 28 Mar 2018 11:33:36 +0000 (13:33 +0200)
commit8dd3c9ae88004054b3b112c23f747d27a19d8d29
treeb44cf58b72d161c0caa3e193fd2fbe3509b3efedtree | snapshot
parentf6fce14e784a893865451f70590788935ede6229commit | diff
Remove mols from gmx_mtop_t

The molecule atom begin/end information in gmx_mtop_t was derived
information. Now the mols struct is removed and the information is
derived when necessary.
Introduced BlockRanges, a C++ verion of t_block.

This is preparation for converison of gmx_mtop_t to C++.

Change-Id: I1717a101de82354a7f9cf14fd7f43c7227e554ef
20 files changed:
src/gromacs/domdec/domdec.cpp diff | blob | history
src/gromacs/fileio/tpxio.cpp diff | blob | history
src/gromacs/gmxana/gmx_clustsize.cpp diff | blob | history
src/gromacs/imd/imd.cpp diff | blob | history
src/gromacs/mdlib/broadcaststructs.cpp diff | blob | history
src/gromacs/mdlib/forcerec.cpp diff | blob | history
src/gromacs/mdlib/tests/settle.cpp diff | blob | history
src/gromacs/selection/indexutil.cpp diff | blob | history
src/gromacs/selection/indexutil.h diff | blob | history
src/gromacs/selection/sm_simple.cpp diff | blob | history
src/gromacs/selection/tests/indexutil.cpp diff | blob | history
src/gromacs/selection/tests/toputils.cpp diff | blob | history
src/gromacs/tools/check.cpp diff | blob | history
src/gromacs/topology/block.h diff | blob | history
src/gromacs/topology/mtop_lookup.h diff | blob | history
src/gromacs/topology/mtop_util.cpp diff | blob | history
src/gromacs/topology/mtop_util.h diff | blob | history
src/gromacs/topology/topology.cpp diff | blob | history
src/gromacs/topology/topology.h diff | blob | history
src/programs/mdrun/membed.cpp diff | blob | history
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