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(parent: f6c0084) | patch
Fixed calculation of slab buffer size for flexible potentials.
authorCarsten Kutzner <ckutzne@gwdg.de>
Tue, 21 May 2013 14:31:46 +0000 (16:31 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Tue, 28 May 2013 19:58:42 +0000 (21:58 +0200)
commit49773f60060ecc4c9194fd65810982d25aea3d0f
tree0a54b31b2f07c0bf077c09acf610a22fcaa52ffatree | snapshot
parentf6c0084a2e5365353e9e8adcabbae813369fbe2fcommit | diff
Fixed calculation of slab buffer size for flexible potentials.

The slab buffer size is difference in slabs between the reference and
the current positions of the rotation group. This was originally
calculated once in the init_rot_group() routine. However, it needs
to be calculated at every step since it changes when the rotation group
expands or contracts along the rotation vector.

Change-Id: I3b1fac41f88744e14e712454ae546c94f9b26750
src/mdlib/pull_rotation.c diff | blob | history
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