leonarski_fandClaude Opus 4.8
fb399480e5
Serial stills currently treat every reflection as a full (partiality hardcoded to 1). Add an opt-in Gaussian excitation-error partiality set at prediction time (CPU + CUDA): p = exp(-dist_ewald^2 / (2*sigma^2)), sigma^2 = profile_radius^2 + (bandwidth_sigma*|recip_z|)^2, with sigma = the per-image profile radius (ewald_dist_cutoff/2), so an edge-of-acceptance reflection keeps p ~ exp(-2). Off by default; the merge weight (~p^2) then down-weights far-from-Ewald partials instead of trusting them as fulls. Validated: helps medium/strong stills (LOV R-free 0.336->0.329, lyso8 0.433->0.410, lowers the systematic error-model b in both) but HURTS weak OCP (dividing by a small, uncertain p amplifies orientation error -> high-res noise, resolution collapse), so it is left opt-in. A static forward p explains only ~6-10% of the partiality scatter; the full win needs per-image post-refinement (future work), for which this is the prediction-side groundwork. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
108 lines
3.4 KiB
C++
108 lines
3.4 KiB
C++
// SPDX-FileCopyrightText: 2025 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 <cmath>
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#include "BraggIntegrationSettings.h"
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#include "JFJochException.h"
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#define check_max(param, val, max) if ((val) > (max)) throw JFJochException(JFJochExceptionCategory::InputParameterAboveMax, param)
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#define check_min(param, val, min) if ((val) < (min)) throw JFJochException(JFJochExceptionCategory::InputParameterBelowMin, param)
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#define check_finite(param, val) if (!std::isfinite(val)) throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, param)
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BraggIntegrationSettings &BraggIntegrationSettings::R1(float input) {
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check_finite("Integration radius R1", input);
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check_min("Integration radius R1", input, 0.1);
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check_max("Integration radius R1", input, 20.0);
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r_1 = input;
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return *this;
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}
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BraggIntegrationSettings &BraggIntegrationSettings::R2(float input) {
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check_finite("Background inner radius R2", input);
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check_min("Background inner radius R2", input, 0.1);
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check_max("Background inner radius R2", input, 30.0);
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if (input <= r_1)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Background inner radius (R2) must be larger than integration radius (R1)");
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r_2 = input;
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return *this;
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}
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BraggIntegrationSettings &BraggIntegrationSettings::R3(float input) {
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check_finite("Background outer radius R3", input);
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check_min("Background outer radius R3", input, 0.1);
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check_max("Background outer radius R3", input, 40.0);
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if (input <= r_2)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Background outer radius (R3) must be larger than background inner radius (R2)");
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r_3 = input;
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return *this;
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}
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BraggIntegrationSettings &BraggIntegrationSettings::DMinLimit_A(float input) {
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check_finite("Minimum d-spacing", input);
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check_min("Minimum d-spacing", input, 0.5);
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check_max("Minimum d-spacing", input, 100.0);
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d_min_limit_A = input;
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return *this;
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}
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BraggIntegrationSettings & BraggIntegrationSettings::FixedProfileRadius_recipA(std::optional<float> input) {
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if (input) {
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check_finite("Profile radius", input.value());
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check_min("Profile radius [A^-1]", input.value(), 0.000001);
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check_max("Profile radius [A^-1]", input.value(), 0.01);
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}
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fixed_profile_radius = input;
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return *this;
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}
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std::optional<float> BraggIntegrationSettings::GetFixedProfileRadius_recipA() const {
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return fixed_profile_radius;
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}
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BraggIntegrationSettings &BraggIntegrationSettings::Integrator(IntegratorMode input) {
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integrator_mode = input;
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return *this;
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}
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IntegratorMode BraggIntegrationSettings::GetIntegrator() const {
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return integrator_mode;
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}
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float BraggIntegrationSettings::GetR1() const {
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return r_1;
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}
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float BraggIntegrationSettings::GetR2() const {
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return r_2;
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}
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float BraggIntegrationSettings::GetR3() const {
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return r_3;
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}
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float BraggIntegrationSettings::GetDMinLimit_A() const {
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return d_min_limit_A;
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}
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float BraggIntegrationSettings::GetMinimumSigmaInRegardsToI() const {
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return minimum_sigma_in_regards_to_i;
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}
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BraggIntegrationSettings &BraggIntegrationSettings::StillPartiality(bool input) {
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still_partiality = input;
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return *this;
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}
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bool BraggIntegrationSettings::GetStillPartiality() const {
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return still_partiality;
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}
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