Fix AtomMapping::alignTo when mapping an ion to a molecule #211
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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