ScaleOnTheFly fits each frame's scale G independently with no neighbour coupling, so the few partials of one rocking event are weight-summed in combine3D on inconsistent scales - jitter that never enters the full's counting sigma and instead surfaces as scatter between symmetry mates, inflating the error-model b (low ISa). A centered moving average of log(G) over a small frame window (default 9, on for rot3d) removes it, mirroring XDS's smooth scaling. Complementary to --scale-fulls (which rescales between fulls, after the combine): smoothing fixes within-event scale, scale-fulls fixes between-full. On the rotation lysozyme set (1.4A, merged, with --scale-fulls): ISa 11.7 -> 15.0, R_meas 10.0% -> 8.3%, CCref stable, chi2 ~0.97 (honest). Anomalous (full-res): ANODE S-peak 0.61x -> 0.80x of XDS. --smooth-g[=window] tunes/disables it (=0 off); --mosaicity <deg> is a diagnostic that fixes the scaling mosaicity for sweeps. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
219 lines
6.0 KiB
C++
219 lines
6.0 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::SetPartialityModel(PartialityModel mode) {
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partiality_mode = mode;
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return *this;
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}
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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<PartialityModel> ScalingSettings::GetPartialityModel() const {
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return partiality_mode;
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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::Combine3D(bool input) {
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combine_3d = input;
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return *this;
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}
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bool ScalingSettings::GetCombine3D() const {
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return combine_3d;
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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::SmoothGWindow(int input) {
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if (input < 0)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Smooth-G window must be non-negative");
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smooth_g_window = input;
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return *this;
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}
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int ScalingSettings::GetSmoothGWindow() const {
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return smooth_g_window;
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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::FileFormat(IntensityFormat input) {
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intensity_format = input;
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return *this;
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}
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IntensityFormat ScalingSettings::GetFileFormat() const {
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return intensity_format;
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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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} |