| commit | 2603b77b42ff7c7f1e68cd3331a69efba9f71332 | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 18 Mar 2016 16:34:01 +0000 (18 17:34 +0100) | ||
| committer | Berk Hess <hess@kth.se> | |
| Mon, 21 Mar 2016 08:37:09 +0000 (21 09:37 +0100) | ||
| tree | 75cdf5fb1ad0c3e380e07f997bac3629c7bb2803 | treesnapshot (tar.gz zip) |
| parent | ce467c120e14a7f4ffb28efc444b123e175fd1e3 | commitdiff |
Moved pull initialization back to mdrunner
Commit 29943fe5 moved the init_pull and init_rot calls from
mdrunner() to do_md(), but both are needed in energy minimization
as well and init_pull should be called before init_constraints().
Added an assertion to init_constraints() for pull initialization.
Fixes #1924.
Change-Id: I9420940f772afc2be93416619f464a6ef7472372
Commit 29943fe5 moved the init_pull and init_rot calls from
mdrunner() to do_md(), but both are needed in energy minimization
as well and init_pull should be called before init_constraints().
Added an assertion to init_constraints() for pull initialization.
Fixes #1924.
Change-Id: I9420940f772afc2be93416619f464a6ef7472372
| src/gromacs/mdlib/constr.cpp | diffblobblamehistory | |
| src/programs/mdrun/md.cpp | diffblobblamehistory | |
| src/programs/mdrun/runner.cpp | diffblobblamehistory |