67 lines
2.5 KiB
C++
67 lines
2.5 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 "BraggPrediction.h"
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BraggPrediction::BraggPrediction(const DiffractionExperiment &experiment,
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const CrystalLattice &lattice,
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float high_res_A,
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float angle_dist_cutoff) {
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auto geom = experiment.GetDiffractionGeometry();
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auto det_width_pxl = static_cast<float>(experiment.GetXPixelsNum());
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auto det_height_pxl = static_cast<float>(experiment.GetYPixelsNum());
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Coord Astar = lattice.Astar();
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Coord Bstar = lattice.Bstar();
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Coord Cstar = lattice.Cstar();
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for (int h = -max_hkl; h < max_hkl; h++) {
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for (int k = -max_hkl; k < max_hkl; k++) {
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for (int l = -max_hkl; l < max_hkl; l++) {
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Coord recip = Astar * static_cast<float>(h)
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+ Bstar * static_cast<float>(k)
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+ Cstar * static_cast<float>(l);
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float d = 1.0f / recip.Length();
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if (d < high_res_A)
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continue;
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float dist_ewald_sphere = geom.DistFromEwaldSphere(recip);
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float angle_ewald_sphere = geom.AngleFromEwaldSphere(recip);
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if (!std::isfinite(angle_ewald_sphere) || angle_ewald_sphere > angle_dist_cutoff )
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continue;
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auto [x,y] = geom.RecipToDector(recip);
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if ((x < 0) || (x >= det_width_pxl) || (y < 0) || (y >= det_height_pxl))
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continue;
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reflections.insert(std::make_pair(angle_ewald_sphere, Reflection{
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.h = h,
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.k = k,
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.l = l,
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.center_x_pxl = x,
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.center_y_pxl = y,
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.radius_ewald_sphere = dist_ewald_sphere,
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.angle_ewald_sphere = angle_ewald_sphere,
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.d = d
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}));
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}
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}
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}
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}
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const std::multimap<float, Reflection> &BraggPrediction::GetReflections() const {
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return reflections;
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}
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std::vector<Reflection> BraggPrediction::GetReflections(float max_radius) const {
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std::vector<Reflection> result;
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auto it = reflections.upper_bound(max_radius);
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for (auto iter = reflections.begin(); iter != it; ++iter)
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result.push_back(iter->second);
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return result;
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}
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