Restarting from checkpoint no longer reinitializes WL weights.
authorMichael Shirts <michael.shirts@virginia.edu>
Wed, 2 Oct 2013 23:59:06 +0000 (19:59 -0400)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Thu, 17 Oct 2013 13:49:56 +0000 (15:49 +0200)
commit771f674a5f7e89195b0c61e77f8db5ba9e6aa507
treea539b0a6ea6d36e77609070ec82dcc88ad8a4285
parentd5af279d407572fe0f8f09aacf4e773961222691
Restarting from checkpoint no longer reinitializes WL weights.

Fixes a problem where mdrun was reinitializing the initial Wang-Landau
delta for expanded ensemble simulations, because the flag turning it
off was stored the expanded ensemble data structure (not saved in cpt)
instead of the df_history structure (is saved in checkpoint).  In the
process, some moderate encasulaton of the df_history structure and
the expanded ensemble methods.

Fixes #1350

Change-Id: I13492a7a9773fcb417fcd0ee106d851d9838ce25
12 files changed:
include/mdrun.h
include/typedefs.h
include/types/inputrec.h
include/types/state.h
src/gmxlib/checkpoint.c
src/gmxlib/typedefs.c
src/kernel/md.c
src/kernel/readir.c
src/mdlib/domdec.c
src/mdlib/expanded.c
src/mdlib/init.c
src/mdlib/md_support.c