| commit | 5306ce1dffa0272d41679bfe88c3f8a03ab6da22 | |
| author | Mark Abraham <mark.j.abraham@gmail.com> | |
| Wed, 12 Aug 2015 18:18:31 +0000 (12 20:18 +0200) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Thu, 13 Aug 2015 09:27:39 +0000 (13 11:27 +0200) | ||
| tree | d0ebdc4bb49b72c593929c70fa55f5da66494add | treesnapshot (tar.gz zip) |
| parent | a61c5d9bb56dacd08469bc7b436f531fcfe60ad8 | commitdiff |
Avoid FP exception with empty .mdp file
The default value for nsteps is zero, which used to lead to division
by zero in the above case. Refactored to avoid that.
Added a basic test case for grompp with an empty .mdp file (which
causes all default settings to be used). It is not optimal that the
mdrun integration test machinery is recycled for this, but
re-implementing or refactoring that to avoid the ugliness is not great
for a release branch.
Noted some TODOs. Renamed some variables for clarity.
Change-Id: I5c98c4f460f658277490b11f7fb5629d6fa84a08
The default value for nsteps is zero, which used to lead to division
by zero in the above case. Refactored to avoid that.
Added a basic test case for grompp with an empty .mdp file (which
causes all default settings to be used). It is not optimal that the
mdrun integration test machinery is recycled for this, but
re-implementing or refactoring that to avoid the ugliness is not great
for a release branch.
Noted some TODOs. Renamed some variables for clarity.
Change-Id: I5c98c4f460f658277490b11f7fb5629d6fa84a08
| src/gromacs/gmxpreprocess/grompp.c | diffblobblamehistory | |
| src/programs/mdrun/tests/CMakeLists.txt | diffblobblamehistory | |
| src/programs/mdrun/tests/grompp.cpp | [new file with mode: 0644] | blob |