Convert t_vcm to C++, plugging a memory leak
authorKevin Boyd <kevin.boyd@uconn.edu>
Sun, 23 Dec 2018 01:13:26 +0000 (20:13 -0500)
committerKevin Boyd <kevin.boyd@uconn.edu>
Sun, 6 Jan 2019 16:35:53 +0000 (11:35 -0500)
commitd76bcf15bdadfc3ec6f2faf003fed7b35e94cfa9
treee4ec5fc489592173b8737ae037317440fc4ac1db
parent6f0e2d8eaa9b505d422d0216466255ae0eb91445
Convert t_vcm to C++, plugging a memory leak

Change init function to constructor

Extract COM log file writing from init to a function

Make do_md owner of t_vcm with unique_ptr

Move initialization of t_vcm out of init_md

Change pointer arrays to vectors where possible. Where not
possible, we now free dynamically allocated resources in destructor.

Change-Id: I711a8d81ec0343969dcb437d9a3b8a474d291e87
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdlib/sim_util.h
src/gromacs/mdlib/stat.cpp
src/gromacs/mdlib/vcm.cpp
src/gromacs/mdlib/vcm.h
src/gromacs/mdrun/md.cpp