Fix issue with chain endings in cyclic peptide PDB reading. #150
+106
−4
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Outdated suggestions cannot be applied.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.
@msklodow noticed that the InterfaceAnalyzer had an issue trying to score a cyclic peptide (chain B) bound to a protein (chain A). The reason for this is that the Rosetta PDB reader was basing chain ending annotation on terminal residue types. Since a cyclic peptide doesn't have a terminal residue, it was being "merged" with the prior chain (despite being a different chain letter).
This PR reworks how the chain ending annotation works. I think this generalizes things more properly. I'm not seeing issues with the expanded chain ending designations, but we can always tweak if there's issues.