leonarski_fandClaude Opus 4.8
4f3153d6c7
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Merge/report/write to the CC1/2 fall-off instead of the detector edge.
After the final merge, fit a logistic to a fine-binned CC1/2 profile and
cut one shell past cc_target (default 0.30) - generous, DIALS-style. Only
the written MTZ/CIF and the reported shell table are trimmed; scaling, the
3D combine and the error model still run over the full range, and the
per-image _process.h5 keeps full data for re-scaling. The de-novo P1 merge
that feeds the space-group search is never cut (gated on the final merge).
- ScalingSettings: resolution_cutoff {Off,CCHalfLogistic}, resolution_cc_target,
report_shell_count (report shell count is now configurable).
- New ResolutionCutoff.{h,cpp}: ComputeCCHalfLogisticCutoff (fine-bin CC1/2 +
grid/refine logistic fit + one-shell extension + degeneracy/low-res guards).
- Wired into RotationScaleMerge (rotation) and MergeOnTheFly/Rugnux (stills),
plus the rugnux --scale path.
- CLI: --resolution-cutoff cc-logistic|off, --resolution-cc-target,
--resolution-shells. --scaling-high-resolution stays the manual override
(wins and disables the auto-cut).
Validated on the 24-crystal battery: no crashes (incl. Benas/cytC_10/Thau_9);
--resolution-cutoff off is bit-identical to baseline; cutoffs reproduce the
design table within ~0.05 A (lysoC 1.30, Ins_I 1.43, cytC_2 1.68, EcwtCQ244-E3
1.54); good-to-edge datasets (lyso_ref, EP_cs_02-10) correctly keep the full
range.
Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>