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Jungfraujoch/common/ScalingSettings.cpp
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leonarski_fandClaude Opus 4.8 e45a1577d6
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jfjoch_process: optional absorption surface for rot3d scaling (--absorption)
Adds an opt-in smooth absorption correction for rotation scaling. After the
rot3d fulls are scaled, --absorption[=num] fits a multiplicative surface
A(s1_crystal) - a degree<=4 monomial basis (real spherical harmonics up to l=4,
as XDS/DIALS) of the diffracted-beam direction in the crystal/goniometer frame,
by ridge-regularized log-linear least-squares of I_scaled/I_ref weighted by
(I/sigma)^2, over num iterations (default 3); the surface divides image_scale_corr
and the fulls are re-merged.

Off by default and a no-op without rot3d. On the test panel (~13 keV, thin
crystals) it is metric-neutral - fitted rms(log A) ~3-4%, ISa/CC1/2 unchanged -
because absorption is negligible there and the per-frame scale G(phi) already
absorbs the angular part. It is kept as a lever for low-energy data (e.g. 6 keV)
where absorption becomes significant. Stored as ScalingSettings::absorption_iter.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
2026-06-30 15:23:01 +02:00

230 lines
6.3 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::SetPartialityModel(PartialityModel mode) {
partiality_mode = mode;
return *this;
}
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<PartialityModel> ScalingSettings::GetPartialityModel() const {
return partiality_mode;
}
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::Combine3D(bool input) {
combine_3d = input;
return *this;
}
bool ScalingSettings::GetCombine3D() const {
return combine_3d;
}
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::SmoothGWindow(int input) {
if (input < 0)
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Smooth-G window must be non-negative");
smooth_g_window = input;
return *this;
}
int ScalingSettings::GetSmoothGWindow() const {
return smooth_g_window;
}
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;
}