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