JensKrumsieck/ChemSharp

using ChemSharp.Export;
using ChemSharp.Extensions;

namespace ChemSharp.Molecules.Export;

/// <summary>
///     Exports a Molecule to XYZ
/// </summary>
public class XYZExporter : AbstractMoleculeExporter
{
    public static void Export(Molecule molecule, string filename)
    {
        var exporter = new XYZExporter();
        using var stream = File.Create(filename);
        exporter.Export(molecule, stream);
    }

    public override void Export(IExportable exportable, Stream stream)
    {
        base.Export(exportable, stream);
        if (Molecule == null) return;
        var count = Molecule.Atoms.Count;
        var name = Molecule.Title;
        using var sw = new StreamWriter(stream);
        sw.WriteLine(count);
        sw.WriteLine(name);
        foreach (var atom in Molecule.Atoms)
            sw.WriteLine($"{atom.Symbol}" +
                         $"\t{atom.Location.X.ToInvariantString()}" +
                         $"\t{atom.Location.Y.ToInvariantString()}" +
                         $"\t{atom.Location.Z.ToInvariantString()}");
    }
}