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Jungfraujoch/common/ScalingSettings.cpp
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v1.0.0-rc.156 (#66)
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* jfjoch_process: Major rotation (rot3d) data processing overhaul - robust profile-fit integration, Cauchy-loss scaling with optional absorption surface, de-novo indexing and space-group/centering determination fixes, and merging statistics + ISa in the mmCIF output.
* jfjoch_process: Add EXPERIMENTAL ice-ring detection (--detect-ice-rings) that excludes ice reflections from scaling.
* Compression: Add BSHUF_ZSTD_RLE_HUFF, make compression size-aware (drop frames that don't fit rather than aborting), and add the jfjoch_recompress tool.
* jfjoch_viewer: Report "Multiple lattices detected" and grey out "Analyze dataset" on a live connection.
* jfjoch_broker: Write smargon chi/phi goniometer positions to NXmx; read sensor thickness/material from HDF5 metadata.
* CI: Build Windows (CUDA and non-CUDA) installers.Reviewed-on: #66

Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-07-03 19:18:56 +02:00

212 lines
5.9 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::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;
}
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::FileFormat(IntensityFormat input) {
intensity_format = input;
return *this;
}
IntensityFormat ScalingSettings::GetFileFormat() const {
return intensity_format;
}
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;
}