Remove init_md and improve init_em
authorMark Abraham <mark.j.abraham@gmail.com>
Mon, 21 Jan 2019 05:05:09 +0000 (06:05 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 22 Jan 2019 10:18:06 +0000 (11:18 +0100)
commitdad73b70e0984a5c4ee9a970ba8a4e1070df02f1
tree9bd6a95a081b4f870786e7905e3fa0c80a78c8e9
parentb6b5243c18d82a36bea86067f919063977a12e91
Remove init_md and improve init_em

These setup functions are adding more complexity in object creation
than they save in avoiding duplication.

Made dedicated simulated annealing setup function. Made dedicated
function for asking for coupling algorithm citations.

Change-Id: Icb3250bf481d430fb76216ef2ed2aec640eaa9a0
src/gromacs/mdlib/coupling.cpp
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdlib/sim_util.h
src/gromacs/mdlib/update.h
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/mimic.cpp
src/gromacs/mdrun/minimize.cpp
src/gromacs/mdrun/rerun.cpp