public static AminoAcid GetAminoAcidFromLabel(SilacLabel label)
{
if (labelList.ContainsKey(label))
{
return(labelList[label]);
}
throw new Exception("Label is not in label list: " + label);
}
public Molecule GetLabelingDiff2(SilacLabel silacLabel)
{
for (int i = 0; i < labels.Count; i++)
{
if (labels[i] == silacLabel)
{
return(labelingDiffMolecule2[i]);
}
}
throw new Exception("Label is not in label list: " + silacLabel);
}
private void AddLabeling(string formula, string mascotName, string shortName)
{
labelingFormula.Add(formula);
SilacLabel silacLabel = new SilacLabel(shortName, mascotName);
labels.Add(silacLabel);
Molecule[] x = GetDifferences(this, new Molecule(formula));
labelingDiffMolecule1.Add(x[0]);
labelingDiffMolecule2.Add(x[1]);
labelList.Add(silacLabel, this);
}
public double GetLabelingMassDiff(SilacLabel silacLabel)
{
return(GetLabelingDiff2(silacLabel).GetMostLikelyMass(0.2)
- GetLabelingDiff1(silacLabel).GetMostLikelyMass(0.2));
}
public static string GetMascotModificationStringForLabel(SilacLabel label)
{
return(label.MascotName);
}
