Task #2690
Feature #2307: Implement MiMiC-based QM/MM functionality in GROMACS
relax new dependency cycle
Description
mtop_util is using exclusion insertion functionality for MiMiC that is in gmxpreprocess, creating an inappropriate module dependency cycle. We should find a way to relax this, in master branch.
Associated revisions
History
#1 Updated by Mark Abraham about 1 year ago
This also breaks the mdrun-only build configuration, so I will upload a fix shortly for it.
#2 Updated by Mark Abraham about 1 year ago
- Description updated (diff)
#3 Updated by Mark Abraham about 1 year ago
- Target version set to 2019
#4 Updated by Gerrit Code Review Bot about 1 year ago
Gerrit received a related patchset '1' for Issue #2690.
Uploader: Mark Abraham (mark.j.abraham@gmail.com)
Change-Id: gromacs~master~I2d0916bc3be1c20d44e1c4e07b53488f2b6971a3
Gerrit URL: https://gerrit.gromacs.org/8552
#5 Updated by Mark Abraham about 1 year ago
- Status changed from New to Resolved
Applied in changeset d788691820b015b106f60cedf6281edb28a2ad56.
#6 Updated by Mark Abraham about 1 year ago
- Status changed from Resolved to Closed
Create ExclusionBlocks
Moves exclusion modification functionality to the topology module, as
it is not functionality unique to preproceessing.
Renamed t_block2 to ExclusionBlocks, since that is the only use we
currently have for it, and any new use should be using std::vectors
anyway.
Used an assertion for an error that can only triggered by coding bug.
This fixes the broken mdrun-only configuration, found in post-submit
Jenkins testing.
Fixes #2690
Change-Id: I2d0916bc3be1c20d44e1c4e07b53488f2b6971a3