leonarski_fandClaude Opus 4.8
4c95a289b6
The R-free flags were drawn with a per-reflection std::bernoulli_distribution off a
shared std::mt19937(12345). Two problems: in anomalous mode I(+) and I(-) are separate
merged rows, so a Bijvoet pair could be split across the work and free sets (biasing
R-free); and the draw order depended on merge/call order, so it was not reproducible or
parallel-safe. The resolution-shell grouping was cosmetic — it still drew an independent
Bernoulli per row, so it neither tied mates together nor guaranteed a per-shell quota.
New AssignRfreeFlags() (own file RfreeFlags.{h,cpp}) replaces both call sites (stills
MergeOnTheFly, rotation RotationScaleMerge). It:
- keys each reflection by its Friedel-merged (Laue) ASU index, so all symmetry- and
Friedel-equivalent reflections (including a Bijvoet pair) share one flag and are never
split;
- selects the free set by a deterministic splitmix64 hash of that key (same idiom as the
CC1/2 half-set split), so it is reproducible run-to-run and order-independent;
- stratifies by resolution: exactly round(fraction * n) of the distinct reflections in
each of 20 shells is flagged free.
Verified on an anomalous lyso merge (29536 refl, 5% free): 13548 Bijvoet pairs, 0 split;
free fraction 4.6-5.4% in every resolution shell.
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
Jungfraujoch
Application to receive data from the PSI JUNGFRAU and EIGER detectors.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.