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

#pragma once

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

#include "gemmi/model.hpp"

// An atomic model handed to a run (rugnux --model / --mr, the broker's upload), as its file held it. The
// caller parses it (ParseRugnuxModel, writer/RugnuxModelFile.h); the analysis reads no file.
struct RugnuxModel {
    std::string name;              // what the report calls it: the file it was given as
    gemmi::Structure structure;    // as read, input_format kept
    bool modelcif = false;         // a ModelCIF file (_ma_qa_metric): a prediction, whatever its B column holds
    // A prediction's predicted aligned error over the residues of the whole prediction, where it came with one.
    std::optional<std::vector<std::vector<double>>> pae;
};