The rotation geometry post-refine committed the detector distance and cell
scale on any cross-validated improvement within a loose 3 % / 2 % bound. On a
multi-lattice crystal the second lattice's spots bias every cross-validation
fold the same way, so the "it improved" test cannot catch it and a spurious
distance<->cell pair (their radial degeneracy) is committed far off the true
geometry, losing reflections in the re-integration.
Tighten the commit bound to < 1 % (a calibrated header needs < ~0.6 %). The
move SIZE discriminates a genuine header correction from the multi-lattice
failure far better than the fit residual, which genuinely marginal (noisy or
ice-ring) data shares with the multi-lattice case - so a real ~0.3 % correction
is kept while the ~1.7 % multi-lattice one is rejected.
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 4.8
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