JensKrumsieck/ChemSharp

using ChemSharp.Memory;

namespace ChemSharp.Molecules.Formats;

public partial class XYZFormat : FileFormat, IAtomFileFormat
{
    private int _idx;
    public XYZFormat(string path) : base(path) { }

    public List<Atom> Atoms { get; } = new();

    public Atom ParseAtom(ReadOnlySpan<char> line)
    {
        var cols = line.WhiteSpaceSplit();
        var symbol = line.Slice(cols[0].start, cols[0].length).ToString();
        var x = line.Slice(cols[1].start, cols[1].length).ToSingle();
        var y = line.Slice(cols[2].start, cols[2].length).ToSingle();
        var z = line.Slice(cols[3].start, cols[3].length).ToSingle();
        return new Atom(symbol, x, y, z);
    }

    protected override void ParseLine(ReadOnlySpan<char> line)
    {
        if (_idx > 1)
            Atoms.Add(ParseAtom(line));
        _idx++;
    }
}