Jungfraujoch/common/UnitCell.h

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

#pragma once

#include <ostream>
#include <optional>
#include <vector>
#include <gemmi/unitcell.hpp>

struct UnitCell {
    float a;
    float b;
    float c;
    float alpha;
    float beta;
    float gamma;

    operator gemmi::UnitCell() const;

    [[nodiscard]] bool is_finite() const;
    [[nodiscard]] bool is_close(const UnitCell &ref, float dist_tolerance, float angle_tolerance_deg) const;
};

std::ostream &operator<<(std::ostream &output, const UnitCell &in);
std::optional<UnitCell> MeanUnitCell(const std::vector<UnitCell> &cells);