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The per-shell profile width is learned in pixels, so it varies ~4x with resolution (mostly the geometric projection of a near-constant reciprocal-space relrod) and must be binned per shell -> it starves at high resolution / on sparse data. The new --reciprocal-profile flag instead learns ONE global width in reciprocal space, sigma2_q,tan = A + B|q| + C|q|^2: the Jacobian g_tan=cos(2theta) removes the geometric projection, and C|q|^2 is the crystal mosaicity relrod (variance ~(eta|q|)^2). Applied per reflection as sigma2_tan,px = (A + B|q| + C|q|^2)/g_tan^2 (B,C clamped >=0; quadratic->linear->constant fallback). Off by default. On the sharp HEWL test crystal (mosaicity 0.091deg, so C fits to ~0 and it reduces to the validated linear form) it is metric-neutral: ISa 16.2->16.3, anomalous 0.92x unchanged, CCref band 90.0->89.9, CC1/2 a touch lower (per-shell isn't starved at 23k spots/shell, and a global fit is less flexible). So: simpler + more transferable at a small CC1/2 cost, ISa/anomalous held. Its payoff is on MOSAIC crystals (large C|q|^2), where per-shell starves on the wide weak high-res spots and 6 shells are too coarse; both lyso test crystals are sharp, so it ships as a dial to try on mosaic data elsewhere. A separate radial relrod fit was tried and dropped (no gain). See NEXTGEN_INTEGRATOR.md. Co-Authored-By: Claude Opus 4.8 <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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BraggIntegrationSettings &BraggIntegrationSettings::ReciprocalProfile(bool input) {
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reciprocal_profile = input;
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return *this;
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}
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bool BraggIntegrationSettings::GetReciprocalProfile() const {
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return reciprocal_profile;
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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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