Jungfraujoch/image_analysis/geom_refinement/Calibrants.cpp

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only

#include <algorithm>
#include <cctype>

#include "Calibrants.h"
#include "AssignSpotsToRings.h"   // CalculateXtalRings
#include "../../common/Definitions.h"
#include "../../common/JFJochMath.h"

namespace {
    std::string lower_case(const std::string &s) {
        std::string out = s;
        std::transform(out.begin(), out.end(), out.begin(),
                       [](unsigned char c) { return static_cast<char>(std::tolower(c)); });
        return out;
    }
}

const std::vector<Calibrant> &Calibrants() {
    static const std::vector<Calibrant> table = {
        {"LaB6", UnitCell(LAB6_CELL_A, LAB6_CELL_A, LAB6_CELL_A, 90, 90, 90)},
        // Silver behenate. T. C. Huang, H. Toraya, T. N. Blanton, Y. Wu, J. Appl. Cryst. 26 (1993), 180-184.
        {"AgBh", UnitCell(5.1769, 4.7218, 58.380, 89.440, 89.634, 75.854)},
        // CeO2, cubic fluorite, NIST SRM 674b.
        {"CeO2", UnitCell(5.4115, 5.4115, 5.4115, 90, 90, 90)},
        // Silicon, cubic, NIST SRM 640.
        {"Si", UnitCell(5.43102, 5.43102, 5.43102, 90, 90, 90)},
        // Hexagonal ice: measured ring positions, not a cell (see the header).
        {"ice", std::nullopt}
    };
    return table;
}

std::vector<float> CalibrantRings(const std::string &name) {
    const std::string key = lower_case(name);
    for (const auto &c : Calibrants()) {
        if (lower_case(c.name) != key)
            continue;
        if (c.cell)
            return CalculateXtalRings(*c.cell);

        std::vector<float> q;
        for (const float d : ICE_RING_RES_A)
            q.push_back(static_cast<float>(2.0 * PI) / d);
        std::sort(q.begin(), q.end());
        return q;
    }
    return {};
}

std::string CalibrantNameList() {
    std::string out;
    for (const auto &c : Calibrants()) {
        if (!out.empty())
            out += ", ";
        out += lower_case(c.name);
    }
    return out;
}