Jungfraujoch/image_analysis/bragg_prediction/BraggPrediction.h

// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only

#pragma once

#include <vector>

#include "../../common/CrystalLattice.h"
#include "../../common/DiffractionExperiment.h"
#include "../../common/Reflection.h"

struct BraggPredictionSettings {
    float high_res_A = 1.5;
    float ewald_dist_cutoff = 0.0005;
    int max_hkl = 100;
    char centering = 'P';
    float wedge_deg = 0.1f;
    float mosaicity_deg = 0.2f;
    float min_zeta = 0.05;
    float mosaicity_multiplier = 4.0;
    // Relative X-ray bandwidth Δλ/λ expressed as a Gaussian sigma (0 = monochromatic).
    // When > 0 the Ewald-shell acceptance is thickened radially per reflection by
    // σ_bw = |recip_z|·bandwidth_sigma (= bλ/2d²), so the 1/d² pink-beam smear no
    // longer clips high-resolution reflections. Must stay the last member so existing
    // designated initializers remain valid.
    float bandwidth_sigma = 0.0f;
};

class BraggPrediction {
protected:
    const int max_reflections;
    std::vector<Reflection> reflections;
public:
    explicit BraggPrediction(int max_reflections = 10000);

    virtual ~BraggPrediction() = default;
    virtual int Calc(const DiffractionExperiment &experiment, const CrystalLattice &lattice,
        const BraggPredictionSettings &settings);
    const std::vector<Reflection> &GetReflections() const;
};