When a reference cell is supplied, PostIndexingRefinement::Refine() vetted
candidates on sorted edge lengths only; a cell with the right edges but a wrong
angle (a pseudo-symmetric near-metric, e.g. a monoclinic beta refined to the
wrong value) passed. Add a sorted-angle check against the reference, folding
each angle to its acute complement min(x,180-x) so the obtuse/acute setting
choice is irrelevant (tolerance 10 deg).
Reference-cell path only (no effect de novo, where reference_unit_cell is null):
the /data/rotation_test battery is byte-identical (22/25), and NmHR with the
correct C2 cell is unchanged (9.1%, beta~131.7). A latent guard against
wrong-angle cells slipping through on -C / reference-MTZ runs.
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 4.8
3e3545770f