Fix, simplify and test XTC writing
authorMark Abraham <mark.j.abraham@gmail.com>
Wed, 15 Jan 2014 13:02:24 +0000 (14:02 +0100)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Fri, 17 Jan 2014 17:52:23 +0000 (18:52 +0100)
commit64efac771765759d4398ac483753d5a195817587
treec6e9a4606862e95f1e4900409fa4ffeb6a02d796
parent200b5e5cde927517197c73d76c7206d49fa50b2b
Fix, simplify and test XTC writing

The old implementation had various sins, including repeating setup and
leaking natoms_xtc rvecs of memory per step writing xtc-grps when they
are a subset of the whole system. Cleaned lots of things up.

Added integration-style tests for XTC writing.

Added more grompp -n support to integration-style tests, though not
all of it is actually used by this patch.

Also added a pragma to work around a curious warning by ICC 12 on
Windows.

Fixes #1423

Change-Id: I3a75f890f21e4a87be62bcf877eb5c471670286d
13 files changed:
src/gromacs/fileio/mdoutf.c
src/gromacs/fileio/mdoutf.h
src/gromacs/fileio/trajectory_writing.c
src/gromacs/fileio/trajectory_writing.h
src/gromacs/fileio/trajectory_writing_low_level.c
src/gromacs/mdlib/minimize.c
src/gromacs/mdlib/sim_util.c
src/programs/mdrun/tests/CMakeLists.txt
src/programs/mdrun/tests/moduletest.cpp
src/programs/mdrun/tests/moduletest.h
src/programs/mdrun/tests/rerun.cpp
src/programs/mdrun/tests/spc2.ndx [new file with mode: 0644]
src/programs/mdrun/tests/xtc_output.cpp [new file with mode: 0644]