leonarski_fandClaude Opus 4.8
acd2025676
The azimuthal-integration solid-angle correction used cos^3(2*theta), where 2*theta is the true scattering angle (from LabCoord, including detector tilt). The solid angle of a flat pixel actually depends on the incidence angle to the detector normal, cos(alpha) = det_distance / |detector-frame position|, which is invariant under detector tilt (rot1/rot2/rot3). Only for an untilted detector do the two agree. Switch CalcAzIntSolidAngleCorr(x,y) to the tilt-invariant form, matching PyFAI solidAngleArray and MAX IV azint. Drop the q-only overload (it can only ever be the untilted approximation and was used only in tests) and move its test onto the (x,y) form; add a tilt-invariance test. XtalOptimizer's residual reconstructed each spot's lab position from rot1/rot2 only, hardcoding rot3 = 0, while the rest of the pipeline (and its own spot selection) used the full PONI rotation. An imported non-zero rot3 was therefore silently dropped during refinement. Bake rot3 into the residual as a fixed Rz(-rot3) so refinement stays consistent (no-op when rot3 == 0). Polarization and azimuthal binning already honoured rot3 via the full PONI rotation (Phi_rad), validated against PyFAI chi() by the existing rot3 phi tests. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
67 lines
2.8 KiB
C++
67 lines
2.8 KiB
C++
// SPDX-FileCopyrightText: 2024 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#pragma once
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#include "JFJochException.h"
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#include "Coord.h"
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#include "GoniometerAxis.h"
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class DiffractionGeometry {
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float beam_x_pxl = 0.0;
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float beam_y_pxl = 0.0;
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float det_distance_mm = 100.0;
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float pixel_size_mm = 0.075;
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float wavelength_A = 1.0;
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float poni_rot_1 = 0.0f;
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float poni_rot_2 = 0.0f;
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float poni_rot_3 = 0.0f;
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RotMatrix poni_rot;
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std::optional<GoniometerAxis> axis;
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void UpdatePoniRotMatrix();
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public:
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DiffractionGeometry &BeamX_pxl(float input);
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DiffractionGeometry &BeamY_pxl(float input);
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DiffractionGeometry &DetectorDistance_mm(float input);
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DiffractionGeometry &PixelSize_mm(float input);
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DiffractionGeometry &Wavelength_A(float input);
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DiffractionGeometry &PoniRot1_rad(float input);
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DiffractionGeometry &PoniRot2_rad(float input);
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DiffractionGeometry &PoniRot3_rad(float input);
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DiffractionGeometry &Rotation(const std::optional<GoniometerAxis> &input);
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[[nodiscard]] float GetBeamX_pxl() const;
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[[nodiscard]] float GetBeamY_pxl() const;
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[[nodiscard]] float GetDetectorDistance_mm() const;
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[[nodiscard]] float GetPixelSize_mm() const;
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[[nodiscard]] float GetWavelength_A() const;
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[[nodiscard]] Coord GetScatteringVector() const;
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[[nodiscard]] float GetPoniRot1_rad() const;
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[[nodiscard]] float GetPoniRot2_rad() const;
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[[nodiscard]] float GetPoniRot3_rad() const;
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[[nodiscard]] std::pair<float, float> GetDirectBeam_pxl() const;
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[[nodiscard]] std::optional<GoniometerAxis> GetRotation() const;
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[[nodiscard]] Coord LabCoord(float x, float y) const;
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[[nodiscard]] Coord DetectorToRecip(float x, float y) const;
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[[nodiscard]] std::pair<float, float> RecipToDetector(const Coord &recip) const;
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[[nodiscard]] float TwoTheta_rad(float x, float y) const;
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[[nodiscard]] float Phi_rad(float x, float y) const;
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[[nodiscard]] float PxlToRes(float x, float y) const;
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[[nodiscard]] float PxlToQ(float x, float y) const;
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[[nodiscard]] float PxlToRes(float dist_pxl) const;
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[[nodiscard]] float ResToPxl(float d_A) const;
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[[nodiscard]] Coord ResToPxl(float d_A, float phi) const;
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[[nodiscard]] float DistFromEwaldSphere(const Coord& recip) const;
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[[nodiscard]] float CalcAzIntSolidAngleCorr(float x, float y) const;
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[[nodiscard]] float CalcAzIntPolarizationCorr(float x, float y, float coeff) const;
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[[nodiscard]] std::pair<float, float> ResPhiToPxl(float d_A, float phi_rad) const;
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[[nodiscard]] Coord ProjectToEwaldSphere(const Coord &p0) const;
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// eq. 18 in https://journals.iucr.org/d/issues/2014/08/00/dz5332/index.html
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[[nodiscard]] float AngleFromEwaldSphere_deg(const Coord &p0) const;
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[[nodiscard]] const RotMatrix& GetPoniRotMatrix() const;
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};
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