| commit | 371b4449639bbbb1e8ec269a9d6f3de6bdfd0d26 | |
| author | Berk Hess <hess@kth.se> | |
| Tue, 24 Apr 2018 14:02:09 +0000 (24 16:02 +0200) | ||
| committer | Berk Hess <hess@kth.se> | |
| Tue, 24 Apr 2018 14:02:09 +0000 (24 16:02 +0200) | ||
| tree | 37ef6042ab6860809eda5a53d4c59f04105e5dbd | treesnapshot (tar.gz zip) |
| parent | 540f4951e073127826e0da2dec4a8dbccfb98bb0 | commitdiff |
Fix indexing issue in the pull code
When determining if the COM of pull groups should be computed,
the indexing range of group[] for each pull coordinate is one element
too long. In most cases this element is 0, so in which case it only
lead to extra, useless compute when a cylinder group is used.
Note that for dihedral geometry the extra element is actually dim[0]
in pull coord, which is 0 or 1, which is harmless.
No release note, since this did not affect results, it could only
cause a minor performance loss with cylinder pulling.
Fixes #2486
Change-Id: Ie5785181fbe28d8db57e37c58553ae3835e657b7
When determining if the COM of pull groups should be computed,
the indexing range of group[] for each pull coordinate is one element
too long. In most cases this element is 0, so in which case it only
lead to extra, useless compute when a cylinder group is used.
Note that for dihedral geometry the extra element is actually dim[0]
in pull coord, which is 0 or 1, which is harmless.
No release note, since this did not affect results, it could only
cause a minor performance loss with cylinder pulling.
Fixes #2486
Change-Id: Ie5785181fbe28d8db57e37c58553ae3835e657b7
| src/gromacs/pulling/pull.cpp | diffblobblamehistory |