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(parent: 6f1f895) | patch
Convert gmx_molblock_t to C++
authorBerk Hess <hess@kth.se>
Wed, 14 Feb 2018 08:46:59 +0000 (09:46 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 9 Apr 2018 09:24:38 +0000 (11:24 +0200)
commit5f036eea61b60c482a73e8d70d82bc215f3cac8e
tree040baa4fb30a84b58e6f057ac00c4c68e6da7b7dtree | snapshot
parent6f1f895fcbdf44d4dfe01ac237ebe45fc4130b98commit | diff
Convert gmx_molblock_t to C++

Changed posres pointers in molblock to std vector.
Also moved the derived helper index data into a separate struct.
That is merged into this change to keep MPI broadcasting simple.
natoms_mol will be moved into the new struct in a child change.

Change-Id: I131fd14ab53cec98800c7e0731d3a92df3f93422
src/gromacs/domdec/domdec_topology.cpp diff | blob | history
src/gromacs/fileio/tpxio.cpp diff | blob | history
src/gromacs/gmxpreprocess/grompp.cpp diff | blob | history
src/gromacs/mdlib/broadcaststructs.cpp diff | blob | history
src/gromacs/mdlib/vsite.cpp diff | blob | history
src/gromacs/selection/indexutil.cpp diff | blob | history
src/gromacs/tools/convert_tpr.cpp diff | blob | history
src/gromacs/topology/mtop_lookup.h diff | blob | history
src/gromacs/topology/mtop_util.cpp diff | blob | history
src/gromacs/topology/topology.cpp diff | blob | history
src/gromacs/topology/topology.h diff | blob | history
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