Jungfraujoch/image_analysis/bragg_prediction/BraggPrediction.cpp

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

#include "BraggPrediction.h"
#include "../bragg_integration/SystematicAbsence.h"

BraggPrediction::BraggPrediction(int max_reflections)
    : max_reflections(max_reflections), reflections(max_reflections) {}

const std::vector<Reflection> &BraggPrediction::GetReflections() const {
    return reflections;
}

int BraggPrediction::Calc(const DiffractionExperiment &experiment, const CrystalLattice &lattice,
    const BraggPredictionSettings &settings) {

    const auto geom = experiment.GetDiffractionGeometry();
    const auto det_width_pxl = static_cast<float>(experiment.GetXPixelsNum());
    const auto det_height_pxl = static_cast<float>(experiment.GetYPixelsNum());

    const float one_over_dmax = 1.0f / settings.high_res_A;
    const float one_over_dmax_sq = one_over_dmax * one_over_dmax;

    float one_over_wavelength = 1.0f / geom.GetWavelength_A();

    const Coord Astar = lattice.Astar();
    const Coord Bstar = lattice.Bstar();
    const Coord Cstar = lattice.Cstar();
    const Coord S0 = geom.GetScatteringVector();

    std::vector<float> rot = geom.GetPoniRotMatrix().transpose().arr();

    // Precompute detector geometry constants
    float beam_x = geom.GetBeamX_pxl();
    float beam_y = geom.GetBeamY_pxl();
    float det_distance = geom.GetDetectorDistance_mm();
    float pixel_size = geom.GetPixelSize_mm();
    float F = det_distance / pixel_size;

    int i = 0;


    for (int h = -settings.max_hkl; h <= settings.max_hkl; h++) {
        // Precompute A* h contribution
        const float Ah_x = Astar.x * h;
        const float Ah_y = Astar.y * h;
        const float Ah_z = Astar.z * h;

        for (int k = -settings.max_hkl; k <= settings.max_hkl; k++) {
            // Accumulate B* k contribution
            const float AhBk_x = Ah_x + Bstar.x * k;
            const float AhBk_y = Ah_y + Bstar.y * k;
            const float AhBk_z = Ah_z + Bstar.z * k;

            for (int l = -settings.max_hkl; l <= settings.max_hkl; l++) {
                if (systematic_absence(h, k, l, settings.centering))
                    continue;

                if (i >= max_reflections)
                    continue;

                float recip_x = AhBk_x + Cstar.x * l;
                float recip_y = AhBk_y + Cstar.y * l;
                float recip_z = AhBk_z + Cstar.z * l;

                float recip_sq = recip_x * recip_x + recip_y * recip_y + recip_z * recip_z;
                if (recip_sq > one_over_dmax_sq)
                    continue;

                float S_x = recip_x + S0.x;
                float S_y = recip_y + S0.y;
                float S_z = recip_z + S0.z;
                float S_len = sqrtf(S_x * S_x + S_y * S_y + S_z * S_z);
                float dist_ewald_sphere = std::fabs(S_len - one_over_wavelength);

                if (dist_ewald_sphere <= settings.ewald_dist_cutoff ) {
                    // Inlined RecipToDector with rot1 and rot2 (rot3 = 0)
                    // Apply rotation matrix transpose
                    float S_rot_x = rot[0] * S_x + rot[1] * S_y + rot[2] * S_z;
                    float S_rot_y = rot[3] * S_x + rot[4] * S_y + rot[5] * S_z;
                    float S_rot_z = rot[6] * S_x + rot[7] * S_y + rot[8] * S_z;

                    if (S_rot_z <= 0)
                        continue;

                    // Project to detector coordinates
                    // Assume detector is along x,y,z coordinates after rotation
                    float x = beam_x + F * S_rot_x / S_rot_z;
                    float y = beam_y + F * S_rot_y / S_rot_z;

                    if ((x < 0) || (x >= det_width_pxl) || (y < 0) || (y >= det_height_pxl))
                        continue;

                    float d = 1.0f / sqrtf(recip_sq);
                    reflections[i] = Reflection{
                        .h = h,
                        .k = k,
                        .l = l,
                        .predicted_x = x,
                        .predicted_y = y,
                        .d = d,
                        .dist_ewald = dist_ewald_sphere,
                        .rlp = 1.0,
                        .S_x = S_x,
                        .S_y = S_y,
                        .S_z = S_z
                    };
                    ++i;
                }
            }
        }
    }
    return i;
}