Fix issue with chain endings in cyclic peptide PDB reading.#150
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roccomoretti wants to merge 3 commits intoRosettaCommons:mainfrom
Open
Fix issue with chain endings in cyclic peptide PDB reading.#150roccomoretti wants to merge 3 commits intoRosettaCommons:mainfrom
roccomoretti wants to merge 3 commits intoRosettaCommons:mainfrom
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This could conceivably fix longstanding bugs with read-in of cyclic peptides from multi-chain PDB files. |
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@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.