XYZWriter.cpp

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#include "XYZWriter.h"
 
#include <spdlog/fmt/bundled/core.h>
 
#include <iomanip>
 
const std::filesystem::path XYZWriter::writeFile(const SimulationParams& params, size_t iteration,
                                                 const std::vector<Particle>& particles) const {
    auto file_name = params.output_dir_path / fmt::format("MD_XYZ_{:04d}.xyz", iteration);
 
    std::ofstream file;
 
    file.open(file_name);
    file << particles.size() << std::endl;
    file << "Generated by MolSim. See http://openbabel.org/wiki/XYZ_(format) for file format doku." << std::endl;
 
    for (auto& p : particles) {
        std::array<double, 3> x = p.getX();
        file << "Ar ";
        file.setf(std::ios_base::showpoint);
 
        for (auto& xi : x) {
            file << xi << " ";
        }
 
        file << std::endl;
    }
 
    file.close();
 
    return file_name;
}