Prepared t_mdatoms for using vector
commitb2eb180eefdbda29f2833fd830f8cc7a2aff211f
authorMark Abraham <mark.j.abraham@gmail.com>
Wed, 8 Nov 2017 11:22:57 +0000 (8 12:22 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 9 Nov 2017 08:57:57 +0000 (9 09:57 +0100)
treeb853c53231cbeb64c0bf7e61232a3badb7e92f9f
parentf9885259b51b0bc7e6c3a7cb24c62b53fd1d1395
Prepared t_mdatoms for using vector

Wrapped it in another C++ class because the group-scheme kernels
compile as plain C and this permits the contained t_mdatoms to
be unmodified. The class has responsibility for maintaining the
allocations for any of the fields of t_mdatoms that need to be
managed with a std::vector plus perhaps an allocator.

Change-Id: I6fef70beeb8d43f3e048cec02380f8ebf8153ecb
13 files changed:
src/gromacs/domdec/domdec.cpp
src/gromacs/domdec/domdec.h
src/gromacs/gmxana/gmx_disre.cpp
src/gromacs/gmxpreprocess/readpull.cpp
src/gromacs/mdlib/integrator.h
src/gromacs/mdlib/mdatoms.cpp
src/gromacs/mdlib/mdatoms.h
src/gromacs/mdlib/mdsetup.cpp
src/gromacs/mdlib/mdsetup.h
src/gromacs/mdlib/minimize.cpp
src/gromacs/mdlib/tpi.cpp
src/programs/mdrun/md.cpp
src/programs/mdrun/runner.cpp