42 lines
1.4 KiB
C++
42 lines
1.4 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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#ifndef JFJOCH_BRAGGPREDICTION_H
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#define JFJOCH_BRAGGPREDICTION_H
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#include <vector>
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#include "../../symmetry/gemmi/symmetry.hpp"
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#include "../../common/CrystalLattice.h"
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#include "../../common/DiffractionExperiment.h"
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#include "../../common/Reflection.h"
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struct BraggPredictionSettings {
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float high_res_A = 1.5;
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float ewald_dist_cutoff = 0.0005;
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int max_hkl = 100;
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char centering = 'P';
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};
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class BraggPrediction {
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protected:
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const int max_reflections;
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std::vector<Reflection> reflections;
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public:
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explicit BraggPrediction(int max_reflections = 10000);
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virtual ~BraggPrediction() = default;
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virtual int Calc(const DiffractionExperiment &experiment, const CrystalLattice &lattice,
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const BraggPredictionSettings &settings);
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const std::vector<Reflection> &GetReflections() const;
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};
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std::vector<Reflection> CalcBraggPredictions(const DiffractionExperiment &experiment,
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const CrystalLattice &lattice,
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float high_res_A = 1.5,
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float ewald_dist_cutoff = 0.0005,
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int max_hkl = 100,
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int max_reflections = 10000);
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#endif //JFJOCH_BRAGGPREDICTION_H
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