Move ownership of kinetic energy object to ISimulator
commit211f1e60dc0d58a6ebccd085add878e5845d43ef
authorPascal Merz <pascal.merz@me.com>
Tue, 25 Jun 2019 07:07:10 +0000 (25 01:07 -0600)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 5 Aug 2019 20:44:38 +0000 (5 22:44 +0200)
treebd34f57bf1bb8bcd41803665cf48596015aa7d80
parentcbf618d5ebf2994cf57e9861fda211abf1559efe
Move ownership of kinetic energy object to ISimulator

Treating the kinetic energy object (ekind) equivalently to the
energy object (enerd) makes subsequent changes easier. It also
removes some code duplication between do_md, do_rerun and
do_mimic. There are some algorithms that never use the kinetic
energy (e.g. minimization), but this is true for other members
of ISimulator as well.

Change-Id: I995d14652dae25bcbcaa0a75437382a053e76f74
src/gromacs/mdlib/tgroup.cpp
src/gromacs/mdlib/tgroup.h
src/gromacs/mdrun/isimulator.h
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/mimic.cpp
src/gromacs/mdrun/rerun.cpp
src/gromacs/mdrun/runner.cpp