leonarski_fandClaude Opus 4.8
85fcac09b5
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AssignRfreeFlags gains a min_free_reflections floor (default 500): on small data, where the 5% fraction would give too few test reflections for a stable R-free (Brunger's ~500-2000 rule), the fraction is lifted toward ~500 free reflections, capped at 10% so a large test set never steals working data. An explicit rfree_fraction is still honoured; pass 0 to disable. For ordinary data (5% already clears the floor) this is inactive and the fraction stays flat, so the cross-dataset-identical property is preserved; the floor only lifts the fraction on genuinely small datasets, where per-dataset R-free stability outweighs cross-dataset identity (a shared reference set keeps exact identity there). Tests updated to isolate the pure-hash guarantees with the floor off, plus a new small-data floor + cap test. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>