Jungfraujoch/common/ScanResult.h

// SPDX-FileCopyrightText: 2024 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only


#pragma once

#include <cstdint>
#include <vector>
#include <optional>
#include <string>

#include "CrystalLattice.h"
#include "UnitCell.h"

struct ScanResultElem {
    int64_t number = -1;
    float collection_efficiency = 0.0;

    std::optional<int64_t> x;
    std::optional<int64_t> y;
    std::optional<float> angle_deg;

    std::optional<int64_t> pixel_sum;
    std::optional<int64_t> indexed_lattice_count;
    std::optional<int64_t> min_viable_pixel;
    std::optional<int64_t> max_viable_pixel;
    std::optional<int64_t> err_pixels;
    std::optional<int64_t> sat_pixels;
    std::optional<float> bkg;
    std::optional<int64_t> spot_count;
    std::optional<int64_t> spot_count_low_res;
    std::optional<int64_t> spot_count_indexed;
    std::optional<int64_t> spot_count_ice;
    std::optional<int64_t> indexing_solution;
    std::optional<float> profile_radius;
    std::optional<float> b_factor;
    std::optional<float> res;
    std::optional<UnitCell> uc;
    std::optional<uint64_t> xfel_pulse_id;
    std::optional<float> mosaicity;
    std::optional<int64_t> niggli_class;
    std::optional<int64_t> integrated_reflections;
    std::optional<float> image_scale_factor;
    std::optional<float> image_scale_cc;
    std::optional<float> ice_ring_score;
};

struct ScanResult {
    std::string file_prefix;
    std::vector<ScanResultElem> images;

    std::optional<CrystalLattice> rotation_lattice;
    // Bravais lattice type of the global rotation-indexing solution (from RotationIndexer).
    std::optional<gemmi::CrystalSystem> rotation_crystal_system;
    std::optional<char> rotation_centering;
};

// Two-letter Bravais lattice symbol: crystal-system letter + centering, e.g. "tP", "oC", "cF", "hR".
inline std::string BravaisSymbol(gemmi::CrystalSystem system, char centering) {
    char family;
    switch (system) {
        case gemmi::CrystalSystem::Triclinic:    family = 'a'; break;
        case gemmi::CrystalSystem::Monoclinic:   family = 'm'; break;
        case gemmi::CrystalSystem::Orthorhombic: family = 'o'; break;
        case gemmi::CrystalSystem::Tetragonal:   family = 't'; break;
        case gemmi::CrystalSystem::Trigonal:     family = 'h'; break;
        case gemmi::CrystalSystem::Hexagonal:    family = 'h'; break;
        case gemmi::CrystalSystem::Cubic:        family = 'c'; break;
        default:                                 family = 'a'; break;
    }
    return std::string{family} + centering;
}