Jungfraujoch/image_analysis/UpdateReflectionResolution.cpp

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

#include "UpdateReflectionResolution.h"

#include "IntegrationOutcome.h"
#include "../common/CrystalLattice.h"

ResolutionStats UpdateReflectionResolution(const UnitCell &cell, std::vector<IntegrationOutcome > &reflections) {
    ResolutionStats ret;

    CrystalLattice latt(cell);
    const auto astar = latt.Astar();
    const auto bstar = latt.Bstar();
    const auto cstar = latt.Cstar();

    for (auto &image: reflections) {
        if (!image.reflections.empty()) {
            ret.n_images++;
            ret.n_reflections += image.reflections.size();
        }

        for (auto &r: image.reflections) {
            Coord q = r.h * astar + r.k * bstar + r.l * cstar;
            auto qlen = q.Length();
            if (qlen > 1e-6) {
                const float d = 1/qlen;
                if (ret.d_high > d)
                    ret.d_high = d;
                if (ret.d_low < d)
                    ret.d_low = d;
                r.d = d;
                r.image_scale_corr = r.rlp / r.partiality;
            } else
                r.d = NAN;
        }
    }
    return ret;
}