public double[][] GetIsotopeDistribution(double massPrecision)
{
if (AtomType.Length == 0)
{
return(new[] { new double[] { 0 }, new double[] { 1 } });
}
ChemElement element = ChemElements.Elements[AtomType[0]];
double[][] distrib = element.GetIsotopeDistribution(AtomCount[0]);
for (int i = 1; i < AtomType.Length; i++)
{
element = ChemElements.Elements[AtomType[i]];
distrib = Convolute(distrib, element.GetIsotopeDistribution(AtomCount[i]), massPrecision, 1e-6);
}
return(distrib);
}
public double[][] GetIsotopeDistributionAlteredDeuterium(double deltaDeuterium, double massPrecision)
{
if (AtomType.Length == 0)
{
return(new[] { new double[] { 0 }, new double[] { 1 } });
}
ChemElement element = ChemElements.Elements[AtomType[0]];
double[][] distrib = element.IsHydrogen()
? element.GetIsotopeDistributionAlteredIsotopeContribution(AtomCount[0], 1, deltaDeuterium)
: element.GetIsotopeDistribution(AtomCount[0]);
for (int i = 1; i < AtomType.Length; i++)
{
element = ChemElements.Elements[AtomType[i]];
distrib = Convolute(distrib, element.GetIsotopeDistribution(AtomCount[i]), massPrecision, 1e-6);
}
return(distrib);
}