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Support chain designations of multiple letters.#551

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roccomoretti wants to merge 18 commits intoRosettaCommons:mainfrom
roccomoretti:multiletter_chain
Open

Support chain designations of multiple letters.#551
roccomoretti wants to merge 18 commits intoRosettaCommons:mainfrom
roccomoretti:multiletter_chain

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roccomoretti commented Oct 27, 2025

Part of the "better support for mmCIF format" effort.

The mmCIF format supports larger systems with multi-character chain designations. This PR changes the internals of Rosetta to support multi-letter chain designations. There shouldn't be any significant behavioral changes if you just continue to use single letter chain designations.

The most significant interface change was the change in interface designation. Instead of strings like "A_B", code now generally takes a core::pose::DockingPartners object. (This can be created from the string designation, to ease IO - it should be invisible except perhaps at the PyRosetta level.)

Places that needed to be fixed were discovered primarily with type change issues during compilation. I may have missed some places which need updated support.

Apologies for the massive size of this PR, it would be hard to make such a fundamental change in any smaller unit.

roccomoretti requested review from lyskov and woodsh17 October 27, 2025 17:02
roccomoretti added ready_for_review This PR is ready to be reviewed and merged. 90 standard tests labels Oct 27, 2025
lyskov approved these changes Oct 28, 2025
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Tentatively approving, pending successful test runs.

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lyskov lyskov approved these changes

woodsh17 Awaiting requested review from woodsh17

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90 standard tests ready_for_review This PR is ready to be reviewed and merged.

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