Files
Jungfraujoch/common/ScalingSettings.cpp
T
leonarski_fandClaude Opus 4.8 cbc6a85157 Debias stills merge with expected-variance weighting
The serial-stills merge (MergeOnTheFly::CorrectedSigma) weighted each
observation by 1/sigma^2 using the observation's OWN sigma. Below ~1
photon the Poisson signal part of that sigma correlates with the
observation's up/down fluctuation, so the inverse-variance mean is
biased low: an up-fluctuated observation acquires a larger sigma and is
over-downweighted. The rotation combine (RotationScaleMerge::
process_rawrun) already avoids this by rebuilding the signal variance at
the pooled estimate; the stills path did not.

Decompose each observation's variance into a background/read part (kept
per-observation) and a Poisson signal part, and rebuild the signal part
at the reflection's expected <I>. Bit-identical when an observation sits
at its reflection mean; only weak-shell weights move. Now default on, so
the stills path matches the rotation path;
--no-expected-variance-merge restores the old observed-sigma weighting.

Validated by paired refinement (phenix, 5 free-set seeds, byte-identical
free flags across arms): R-free-neutral on strong lysozyme and lower
R-free on weak serial-stills data checked against an independent
deposited model (6/6 seeds). The CC1/2 dip on strong data reflects
precision, not accuracy. Applies to both offline rugnux and the online
broker stills merge.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
2026-07-22 22:50:25 +02:00

296 lines
8.3 KiB
C++

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include "ScalingSettings.h"
ScalingSettings& ScalingSettings::RefineB(bool input) {
refine_b = input;
return *this;
}
ScalingSettings& ScalingSettings::MergeFriedel(bool input) {
merge_friedel = input;
return *this;
}
ScalingSettings& ScalingSettings::HighResolutionLimit_A(double limit) {
if (limit <= 0.0)
throw JFJochException(JFJochExceptionCategory::InputParameterBelowMin, "High resolution limit must be positive");
high_resolution_limit_A = limit;
return *this;
}
ScalingSettings& ScalingSettings::HighResolutionLimit_A(std::optional<double> limit) {
if (limit.has_value() && limit.value() <= 0.0)
throw JFJochException(JFJochExceptionCategory::InputParameterBelowMin, "High resolution limit must be positive");
high_resolution_limit_A = limit;
return *this;
}
bool ScalingSettings::GetRefineB() const {
return refine_b;
}
bool ScalingSettings::GetMergeFriedel() const {
return merge_friedel;
}
ScalingSettings &ScalingSettings::RefineRotationWedge(bool input) {
refine_wedge = input;
return *this;
}
bool ScalingSettings::GetRefineWedge() const {
return refine_wedge;
}
std::optional<double> ScalingSettings::GetHighResolutionLimit_A() const {
return high_resolution_limit_A;
}
double ScalingSettings::GetMinB() const {
return min_b;
}
double ScalingSettings::GetMaxB() const {
return max_b;
}
double ScalingSettings::GetMinMosaicity() const {
return 0.001;
}
double ScalingSettings::GetMaxMosaicity() const {
return 1.0;
}
double ScalingSettings::GetMinWedge() const {
return 0.001;
}
double ScalingSettings::GetMaxWedge() const {
return 10.0;
}
double ScalingSettings::GetDefaultMosaicity() const {
return 0.1;
}
ScalingSettings &ScalingSettings::RotationWedgeForScaling(std::optional<double> input) {
if (input) {
// TODO: Use fmt
if (input.value() < GetMinWedge() || input.value() > GetMaxWedge())
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Wedge for scaling must be between " + std::to_string(GetMinWedge()) +
" and " + std::to_string(GetMaxWedge()));
}
wedge_for_scaling = input;
return *this;
}
std::optional<double> ScalingSettings::GetRotationWedgeForScaling() const {
return wedge_for_scaling;
}
ScalingSettings &ScalingSettings::MinPartiality(double input) {
if (min_partiality < 0.0 || min_partiality > 1.0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Min partiality must be between 0 and 1");
min_partiality = input;
return *this;
}
double ScalingSettings::GetMinCCForImage() const {
return min_cc_for_image;
}
ScalingSettings &ScalingSettings::MinCCForImage(double input) {
if (input < 0.0 || input > 1.0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Min CC for image must be between 0 and 1");
min_cc_for_image = input;
return *this;
}
double ScalingSettings::GetOutlierRejectNsigma() const {
return outlier_reject_nsigma;
}
ScalingSettings &ScalingSettings::OutlierRejectNsigma(double input) {
outlier_reject_nsigma = input; // <= 0 disables; no upper bound (large = effectively off)
return *this;
}
ScalingSettings &ScalingSettings::ScaleFulls(bool input) {
scale_fulls = input;
return *this;
}
bool ScalingSettings::GetScaleFulls() const {
return scale_fulls;
}
ScalingSettings &ScalingSettings::AbsorptionIter(int input) {
if (input < 0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Absorption iterations must be non-negative");
absorption_iter = input;
return *this;
}
int ScalingSettings::GetAbsorptionIter() const {
return absorption_iter;
}
ScalingSettings &ScalingSettings::CorrectionSurfaces(bool input) {
correction_surfaces = input;
return *this;
}
bool ScalingSettings::GetCorrectionSurfaces() const {
return correction_surfaces;
}
ScalingSettings &ScalingSettings::StillsModulation(bool input) {
stills_modulation = input;
return *this;
}
bool ScalingSettings::GetStillsModulation() const {
return stills_modulation;
}
ScalingSettings &ScalingSettings::ExpectedVarianceMerge(bool input) {
expected_variance_merge = input;
return *this;
}
bool ScalingSettings::GetExpectedVarianceMerge() const {
return expected_variance_merge;
}
ScalingSettings &ScalingSettings::SmoothGDegrees(double input) {
if (input < 0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Smooth-G range must be non-negative");
smooth_g_deg = input;
return *this;
}
double ScalingSettings::GetSmoothGDegrees() const {
return smooth_g_deg;
}
ScalingSettings &ScalingSettings::RelativeBDegrees(double input) {
if (input < 0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Relative-B batch width must be non-negative");
relative_b_deg = input;
return *this;
}
double ScalingSettings::GetRelativeBDegrees() const {
return relative_b_deg;
}
double ScalingSettings::GetMinPartiality() const {
return min_partiality;
}
ScalingSettings &ScalingSettings::ForcedMosaicity(std::optional<double> input) {
if (input.has_value() && (input.value() < GetMinMosaicity() || input.value() > GetMaxMosaicity()))
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Forced mosaicity must be between " + std::to_string(GetMinMosaicity()) +
" and " + std::to_string(GetMaxMosaicity()));
forced_mosaicity = input;
return *this;
}
std::optional<double> ScalingSettings::GetForcedMosaicity() const {
return forced_mosaicity;
}
ScalingSettings &ScalingSettings::CaptureUncertaintyCoeff(double input) {
if (input < 0.0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Capture uncertainty coefficient must be non-negative");
capture_uncertainty_coeff = input;
return *this;
}
double ScalingSettings::GetCaptureUncertaintyCoeff() const {
return capture_uncertainty_coeff;
}
ScalingSettings &ScalingSettings::PartialityUncertaintyCoeff(double input) {
partiality_uncertainty_coeff = input;
return *this;
}
double ScalingSettings::GetPartialityUncertaintyCoeff() const {
return partiality_uncertainty_coeff;
}
ScalingSettings &ScalingSettings::MinCapturedFraction(double input) {
if (input < 0.0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Minimum captured fraction must be non-negative");
min_captured_fraction = input;
return *this;
}
double ScalingSettings::GetMinCapturedFraction() const {
return min_captured_fraction;
}
ScalingSettings &ScalingSettings::RfreeFraction(double input) {
if (input < 0.0 || input > 1.0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "R-free fraction must be between 0 and 1");
rfree_fraction = input;
return *this;
}
double ScalingSettings::GetRfreeFraction() const {
return rfree_fraction;
}
ScalingSettings &ScalingSettings::ScalingRegularize(bool input) {
scaling_regularize = input;
return *this;
}
bool ScalingSettings::GetScalingRegularize() const {
return scaling_regularize;
}
ScalingSettings &ScalingSettings::ResolutionCutoff(ResolutionCutoffMethod input) {
resolution_cutoff = input;
return *this;
}
ResolutionCutoffMethod ScalingSettings::GetResolutionCutoff() const {
return resolution_cutoff;
}
ScalingSettings &ScalingSettings::ResolutionCCTarget(double input) {
if (input <= 0.0 || input >= 1.0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Resolution CC target must be between 0 and 1");
resolution_cc_target = input;
return *this;
}
double ScalingSettings::GetResolutionCCTarget() const {
return resolution_cc_target;
}
ScalingSettings &ScalingSettings::ReportShellCount(int input) {
if (input < 1)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
"Number of report shells must be at least 1");
report_shell_count = input;
return *this;
}
int ScalingSettings::GetReportShellCount() const {
return report_shell_count;
}