40 lines
1.2 KiB
C++
40 lines
1.2 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 "UpdateReflectionResolution.h"
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#include "IntegrationOutcome.h"
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#include "../common/CrystalLattice.h"
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ResolutionStats UpdateReflectionResolution(const UnitCell &cell, std::vector<IntegrationOutcome > &reflections) {
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ResolutionStats ret;
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CrystalLattice latt(cell);
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const auto astar = latt.Astar();
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const auto bstar = latt.Bstar();
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const auto cstar = latt.Cstar();
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for (auto &image: reflections) {
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if (!image.reflections.empty()) {
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ret.n_images++;
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ret.n_reflections += image.reflections.size();
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}
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for (auto &r: image.reflections) {
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Coord q = r.h * astar + r.k * bstar + r.l * cstar;
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auto qlen = q.Length();
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if (qlen > 1e-6) {
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const float d = 1/qlen;
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if (ret.d_high > d)
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ret.d_high = d;
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if (ret.d_low < d)
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ret.d_low = d;
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r.d = d;
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r.image_scale_corr = r.rlp / r.partiality;
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} else
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r.d = NAN;
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}
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}
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return ret;
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}
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