public List <MSPoint> GetIsotopeProfileUsingChemicalCompound(int argCarbon, int argHydrogen, int argDeuterium, int argNitrogen, int argOxygen, bool isSodium)
{
if (argCarbon != 0)
{
mobj_theoretical_dist.numC = argCarbon;
}
if (argHydrogen != 0)
{
mobj_theoretical_dist.numH = argHydrogen;
}
if (argDeuterium != 0)
{
mobj_theoretical_dist.numH = mobj_theoretical_dist.numH + (argDeuterium * 2);
}
if (argNitrogen != 0)
{
mobj_theoretical_dist.numN = argNitrogen;
mobj_theoretical_dist.N15 = true;
}
if (argOxygen != 0)
{
mobj_theoretical_dist.numO = argOxygen;
}
try
{
mobj_theoretical_dist.CreateTheoreticalDistributionUsingFormula();
}
catch
{
throw new Exception("External error: Create Isotope using Formula failed. (Outer library error)");
}
List <MSPoint> isotopeprofiler = new List <MSPoint>();
StreamReader sr = new StreamReader("tmp.csv");
float tmpmz = 0.0f, tmpintensity, currentmz = 0.0f, currentintensity;
//Find max intensity in each peak
string tmp = sr.ReadLine();
currentmz = Convert.ToSingle(tmp.Split(',')[0]);
currentintensity = Convert.ToSingle(tmp.Split(',')[1]);
do
{
tmp = sr.ReadLine();
tmpmz = Convert.ToSingle(tmp.Split(',')[0]);
tmpintensity = Convert.ToSingle(tmp.Split(',')[1]);
if (Math.Abs(tmpmz - currentmz) < 0.9)
{
if (tmpintensity >= currentintensity)
{
currentintensity = tmpintensity;
currentmz = tmpmz;
}
}
else
{
if (isSodium)
{
isotopeprofiler.Add(new MSPoint(currentmz + 22.98976928f, currentintensity));
}
else
{
isotopeprofiler.Add(new MSPoint(currentmz, currentintensity));
}
currentmz = tmpmz;
currentintensity = tmpintensity;
}
} while (!sr.EndOfStream);
if (isSodium)
{
isotopeprofiler.Add(new MSPoint(currentmz + Atoms.SodiumMass, currentintensity));
}
else
{
isotopeprofiler.Add(new MSPoint(currentmz, currentintensity));
}
sr.Close();
return(isotopeprofiler);
}
