Update Awh initialization and lifetime management
commit073c284a6ee216acde849433eee9bd6d13124ed1
authorMark Abraham <mark.j.abraham@gmail.com>
Sun, 3 Jun 2018 21:49:54 +0000 (3 23:49 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 4 Jun 2018 20:38:57 +0000 (4 22:38 +0200)
treea3f2555caff7849fe8408b207f3648faeb3b227f
parent0bb24ec7ac43ba550b8dac138ae8f8989a2d0916
Update Awh initialization and lifetime management

inputrec no longer stores the main module, just the user-specified
parameters

RAII and make_unique is used for resource management.

The new factory function provides a good place to run cross-module
checks and checkpoint handling preparation.

Change-Id: I63218e201f965b838106fc8918a3f9fabdba88cb
src/gromacs/awh/awh.cpp
src/gromacs/awh/awh.h
src/gromacs/mdlib/force.h
src/gromacs/mdlib/shellfc.cpp
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/minimize.cpp
src/gromacs/mdrun/tpi.cpp
src/gromacs/mdtypes/inputrec.h