JensKrumsieck/ChemSharp

using ChemSharp.Extensions;
using ChemSharp.Spectroscopy.Extensions;

namespace ChemSharp.Spectroscopy.Formats;

public class BrukerEPRFormat : FileFormat
{
    private Dictionary<string, string> _storage;
    private DataPoint[] XYData;

    private BrukerEPRFormat()
    {
        ValidationMethod = FileExtensions.ValidateWithExtensions;
        NeededFiles = new Dictionary<string, Action<string>> {{".par", ReadPAR}, {".spc", ReadSPC}};
    }

    private void ReadPAR(string file) =>
        //files are usually short, can get away with reading all at once
        _storage = FileExtensions.ReadStorageFile(file, ' ');

    private void ReadSPC(string file)
    {
        var res = _storage["RES"].ToInt();
        var hcf = _storage["HCF"].ToDouble();
        var hsw = _storage["HSW"].ToDouble();
        var min = hcf - hsw / 2;
        var d = hsw / (res - 1);
        XYData = new DataPoint[res];
        var yData = new float[res];
        var rawBytes = File.ReadAllBytes(file);
        Buffer.BlockCopy(rawBytes, 0, yData, 0, rawBytes.Length);

        for (var i = 0; i < res; i++) XYData[i] = new DataPoint(min + d * i, yData[i]);
    }

    public static Spectrum Read(string filename)
    {
        var format = new BrukerEPRFormat();
        format.Load(filename);
        return new Spectrum(format.XYData)
        {
            Title = filename, optionalParameters = format._storage, XQuantity = "B", XUnit = format._storage["JUN"]
        };
    }
}