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Jungfraujoch/image_analysis/scale_merge/ResolutionCutoff.h
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leonarski_fandClaude Opus 4.8 4f3153d6c7
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rugnux: automatic CC1/2-logistic high-resolution cutoff
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>
2026-07-09 17:34:49 +02:00

30 lines
1.6 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
#include <optional>
#include <string>
#include <vector>
#include "../../common/Logger.h"
#include "../../common/Reflection.h" // MergedReflection
// Automatic high-resolution cutoff from the CC1/2 fall-off of the merged half-sets (DIALS-style).
// The merge itself, the error model and the per-image _process.h5 are left untouched - only the
// written reflections and the reported shell table should be trimmed to the returned d_cut.
//
// Method (see docs/rugnux_resolution_cutoff_design.md): bin CC1/2 against s = 1/d^2 in fine bins,
// fit a logistic CC1/2(s) = 1/(1+exp(k*(s-s0))) to the contiguous-from-low-res fall-off, take the s
// where the fit crosses cc_target, then extend by one mean (10-shell) shell width in s ("one shell
// too far", generous). d_cut is nullopt when the fit is degenerate (too few bins, flat/non-monotone)
// or CC1/2 never falls below cc_target inside the measured range - the caller then keeps the full
// range. cc_target in (0,1); merged must carry finite I_half[0]/I_half[1] to contribute.
struct ResolutionCutoffResult {
std::optional<double> d_cut; // high-resolution limit (A); nullopt => keep the full range
std::string note; // human-readable description of the decision (for logging)
};
ResolutionCutoffResult ComputeCCHalfLogisticCutoff(const std::vector<MergedReflection> &merged,
double cc_target, Logger &logger);