| commit | 2548c9e0ce93d295e10d953f10763f7700ea7d17 | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 5 Mar 2020 11:47:59 +0000 (5 12:47 +0100) | ||
| committer | Berk Hess <hess@kth.se> | |
| Wed, 18 Mar 2020 22:04:44 +0000 (18 23:04 +0100) | ||
| tree | e15f6a44fa3951c152d09466efee1e3c42dac16b | treesnapshot (tar.gz zip) |
| parent | a7dc278e0d7e99af7e78f75511f1ab56765d10f2 | commitdiff |
Use WholeMoleculeTransform for orires and epsilon-surface
Remove direct use of the graph from the orientation restraint
and Ewald epsilon-surface term code by passing in whole molecules
created by the WholeMolecules class.
Since this was the only remaining use of graph in do_force(),
it can now be removed.
Also enabled the epsilon-surface mdrun-test.
Fixes #3441
Change-Id: Idfec6508c6dfd9e1a656cf23613ede3793794901
Remove direct use of the graph from the orientation restraint
and Ewald epsilon-surface term code by passing in whole molecules
created by the WholeMolecules class.
Since this was the only remaining use of graph in do_force(),
it can now be removed.
Also enabled the epsilon-surface mdrun-test.
Fixes #3441
Change-Id: Idfec6508c6dfd9e1a656cf23613ede3793794901
13 files changed: