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Fix issue #513 - #514

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lohedges merged 2 commits into
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fix_513
Oct 28, 2026
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fix_513

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boresch_search only checked the two Boresch angles θA and θB for collinearity. It now also samples the bonded r1-r2-r3 and l1-l2-l3 anchor angles, and rejects candidates where either has a trajectory mean ≥ 160°, since the φA or φC dihedral is then undefined (e.g. a ligand triplet through a nitrile or alkyne). Both the rxrx and aldeghi protocols use the same cutoff. It sits well above any sp2/sp3 bond angle, so results don't change for inputs without an sp centre, and well below the ~170°+ mean of a thermally bent linear angle. Each anchor angle is measured once per unique triplet per frame, and RXRX gives a separate error message when only this check rejects every candidate.

Closes #513. Debugged with aid of Claude Code (Opus 5.5).

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@lohedges lohedges added the bug Something isn't working label Oct 28, 2026
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lohedges deployed to sire-build October 28, 2026 15:19 — with GitHub Actions Active
@lohedges
lohedges deployed to sire-build October 28, 2026 15:19 — with GitHub Actions Active
@lohedges
lohedges deployed to sire-build October 28, 2026 15:19 — with GitHub Actions Active
@lohedges
lohedges deployed to sire-build October 28, 2026 15:19 — with GitHub Actions Active
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lohedges merged commit d2f7b78 into devel Oct 28, 2026
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lohedges deleted the fix_513 branch October 28, 2026 18:21

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sire-build — f61f9b87 Deployed Oct 28, 2026 by lohedges via build (3.12, windows) #459
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[BUG] boresch_search doesn't check the L1–L2–L3 and R1–R2–R3 angles for collinearity

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