Closed lohedges closed 3 months ago
Note that this is just assuming a single ion is mapped, which is the use case in question. I guess we could generalise this to fix when the AtomMapping
contains multiple molecules that are mapped to ions.
I just need to add a platform skipif decorator for Windows. I'll add this tomorrow.
Thanks. I'll merge this in so that we can work on the somd2
alchemical ion implementation next week.
This PR fixes the
AtomMapping::alignTo
methods to handle the case where one molecule is a monatomic ion. This allowssire.morph.merge
to handle the creation of alchemical ions by merging a water molecule with an ion. The existingalignTo
methods fail since they attempt a RMSD alignment when there are too few degrees of freedom.devel
into this branch before issuing this pull request (e.g. by runninggit pull origin devel
): [y]Suggested reviewers:
@chryswoods