Prepare rerun commit
commit8270c604115d65c3ddda8239dfd4016854472e46
authorPascal Merz <pascal.merz@colorado.edu>
Mon, 20 Aug 2018 06:08:42 +0000 (20 00:08 -0600)
committerPascal Merz <pascal.merz@colorado.edu>
Tue, 25 Sep 2018 00:37:49 +0000 (24 18:37 -0600)
tree2809bcea6aaa6f70d743b4a9a910e71e21fd03f2
parent5a6f0361c041e7c519e2c71e3bbff028e74d648d
Prepare rerun commit

In Task #1868, we will break out rerun from the do_md code. This
results in new files, rerun.{h,cpp}, containing a do_rerun function
which includes only the portions of code in do_md which are relevant
for rerun. It does, however, make sense to diff this new function to
the current do_md to be able to review the changes made. This commit
therefore duplicates the current md.{h,cpp} files to allow for easier
reviewing of the following changes. It does also change runner.cpp to
send any rerun through the new code path. This allows to create to
independent follow-up commits, namely
1 Cleaning up do_md() [I17c9ae4c1c88bdb328e17e75fec55a558613cff0], and
2 Cleaning up do_rerun() [I522d56a610f2a6ff189484c9311b6f53c775ed47].
Commit 1 will thereby likely be easy to review and merge, while
commit 2 might require more discussion.

Refs #1868

Change-Id: I832ce07e3c5932a42151983deb8f527f988b2a2e
src/gromacs/mdrun/CMakeLists.txt
src/gromacs/mdrun/integrator.cpp
src/gromacs/mdrun/integrator.h
src/gromacs/mdrun/rerun.cpp [new file with mode: 0644]
src/gromacs/mdrun/rerun.h [copied from src/gromacs/mdrun/integrator.cpp with 55% similarity]
src/gromacs/mdrun/runner.cpp