Jungfraujoch/image_analysis/WriteMmcif.h

// SPDX-FileCopyrightText: 2025 Paul Scherrer Institute
// SPDX-License-Identifier: GPL-3.0-only

#pragma once

#include <ostream>
#include <string>
#include <vector>
#include <optional>

#include "scale_merge/FrenchWilson.h"
#include "../common/UnitCell.h"
#include "../symmetry/gemmi/symmetry.hpp"

/// Metadata needed to write a meaningful mmCIF reflection file.
struct MmcifMetadata {
    // Required
    UnitCell unit_cell{};
    std::string space_group_name;       // e.g. "P 21 21 21"
    int         space_group_number = 1;

    // Optional but recommended
    std::string data_block_name = "jfjoch";     // CIF data_<name>
    std::string detector_name;                   // e.g. "JUNGFRAU 4M"
    std::optional<float> wavelength_A;           // incident wavelength
    std::optional<float> detector_distance_mm;
    std::optional<float> sample_temperature_K;
    std::optional<std::string> sample_name;
    std::optional<std::string> software_version; // jfjoch version string

    std::optional<std::string> source;
    std::optional<std::string> beamline;
};

/// Write a PDBx/mmCIF reflection file (containing _refln loop with F/sigmaF/I/sigmaI)
/// to the given output stream.
///
/// The file follows the conventions expected by CCP4/CCTBX/Phenix for
/// structure-factor mmCIF files.
void WriteMmcifReflections(std::ostream& out,
                           const std::vector<FrenchWilsonReflection>& reflections,
                           const MmcifMetadata& meta);

/// Convenience overload that writes to a file path.
/// Throws std::runtime_error on I/O failure.
void WriteMmcifReflections(const std::string& path,
                           const std::vector<FrenchWilsonReflection>& reflections,
                           const MmcifMetadata& meta);