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* Rugnux: Several rotation sweeps of one crystal are merged as one dataset (`rugnux a_master.h5 b_master.h5`), on a common indexing and cell, with a non-isomorphous sweep left out and reported; `--sweeps separate` processes each sweep on its own. Bruker `.sfrm` frames and imgCIF files with a full goniometer axis chain are read. * Rugnux: More robust rotation processing - a retry with a more sensitive spot finder when no lattice is found, a self-consistent detector distance, long axes and doubled cells tested as hypotheses, a `-C` supercell multiple stepped down, and each ice ring merged, down-weighted or rejected on its own. * Rugnux: Serial stills are merged with a partiality-aware error model, reported as `ERROR_MODEL_A/B/C` with no ISa or R_merge/R_meas/R_pim; runs without `-S` have an overall intensity scale about 0.86-0.88 times that of earlier versions, with unchanged statistics. A second crystal form is left out of the merge and reported, the indexing ambiguity is resolved more reliably, and `--model` no longer influences processing. * Rugnux: The reported CC1/2 is the standard unweighted one, which can be lower than before on sweeps with weak frames; ISa comes with a 95% interval (`ISA_LOW`/`ISA_HIGH`). * Rugnux: Model refinement adds anisotropic/TLS, local NCS and twin refinement where R-free supports them; building waters and relabelling ions is now off by default (`--refine-solvent` turns it on). * NXmx: A detector of several modules is written as `module_0` ... `module_N` only, so DIALS reads each module as its own panel. * Other: JPEG previews use a bundled encoder (libjpeg-turbo no longer needed), Rugnux prints how to cite it, and the release archives contain the HTML documentation. Reviewed-on: #92 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
327 lines
9.8 KiB
C++
327 lines
9.8 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::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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ScalingSettings& ScalingSettings::LowResolutionLimit_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, "Low resolution limit must be positive");
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low_resolution_limit_A = limit;
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return *this;
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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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std::optional<double> ScalingSettings::GetLowResolutionLimit_A() const {
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return low_resolution_limit_A;
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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 (!(input >= 0.0 && input <= 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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double ScalingSettings::GetSearchMinZeta() const {
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return search_min_zeta;
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}
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ScalingSettings &ScalingSettings::SearchMinZeta(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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"Search zeta limit must be in [0,1)");
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search_min_zeta = input;
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return *this;
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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::StillsPartialityRefine(bool input) {
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stills_partiality_refine = input;
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return *this;
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}
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bool ScalingSettings::GetStillsPartialityRefine() const {
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return stills_partiality_refine;
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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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float ScalingSettings::GetIceMinScore() const {
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return ice_min_score;
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}
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float ScalingSettings::GetIceMinSpotRatio() const {
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return ice_min_spot_ratio;
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}
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ScalingSettings &ScalingSettings::IceMinSpotRatio(float input) {
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if (input < 0)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Ice spot-ratio gate must be non-negative");
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ice_min_spot_ratio = input;
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return *this;
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}
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ScalingSettings &ScalingSettings::IceMinScore(float input) {
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if (input < 0)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Ice score gate must be non-negative");
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ice_min_score = input;
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return *this;
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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::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::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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ScalingSettings& ScalingSettings::ReportResolutionRange_A(std::optional<ReportResolutionRange> input) {
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if (input && !(input->d_min > 0.0 && input->d_max > input->d_min))
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Report resolution range must be positive and d_max coarser than d_min");
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report_resolution_range = input;
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return *this;
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}
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std::optional<ReportResolutionRange> ScalingSettings::GetReportResolutionRange_A() const {
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return report_resolution_range;
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}
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ScalingSettings& ScalingSettings::SweepSegments(std::vector<SweepSegment> input) {
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sweep_segments = std::move(input);
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return *this;
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}
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const std::vector<SweepSegment> &ScalingSettings::GetSweepSegments() const {
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return sweep_segments;
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}
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