Removing iteration + constraints framework
commit488464e7f4e51377573a0e16167d205d05c9aa78
authorMark Abraham <mark.j.abraham@gmail.com>
Sat, 29 Nov 2014 21:53:23 +0000 (29 22:53 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 15 Dec 2014 20:40:27 +0000 (15 21:40 +0100)
tree55a8151de889f13e51b698d71e4498f22912dc62
parentecf34b76eac39cb4603a8a2a3ccecda2f757df91
Removing iteration + constraints framework

Getting rid of iteration + constraints required by the use of MTTK +
constraints, in order to simplify the main loop.

Eliminated related variables and arguments that are now unused.

Left some otherwise useless brace pairs in do_md(), so that
uncrustify-friendly formatting was preserved, so we can more easily
review this for correctness. Left TODOs to remove those braces later.

Implemented mdrun check so that an old .tpr with MTTK + any form of
constraints cannot be run.

Refs #1137

Change-Id: I22816de7db4420a66341fa8bf35d967a71ad6568
18 files changed:
docs/manual/algorithms.tex
docs/old-html/online/mdp_opt.html
src/gromacs/gmxpreprocess/readir.c
src/gromacs/legacyheaders/constr.h
src/gromacs/legacyheaders/md_support.h
src/gromacs/legacyheaders/types/iteratedconstraints.h [deleted file]
src/gromacs/legacyheaders/update.h
src/gromacs/mdlib/constr.cpp
src/gromacs/mdlib/csettle.cpp
src/gromacs/mdlib/iteratedconstraints.c [deleted file]
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdlib/minimize.cpp
src/gromacs/mdlib/shakef.cpp
src/gromacs/mdlib/shellfc.cpp
src/gromacs/mdlib/sim_util.cpp
src/gromacs/mdlib/stat.cpp
src/gromacs/mdlib/update.cpp
src/programs/mdrun/md.cpp