public double GetMonoisotopicMass(AminoAcidFormulas aminoAcidFormulas)
{
return AminoAcidFormulas.ProtonMass + aminoAcidFormulas.GetMonoisotopicMass(Sequence) / Charge;
}
public AminoAcidFormulas AddTracerToAminoAcidFormulas(AminoAcidFormulas aminoAcidFormulas)
{
if (AminoAcidSymbol.HasValue)
{
aminoAcidFormulas = aminoAcidFormulas.SetIsotopeAbundances(
aminoAcidFormulas.IsotopeAbundances.SetAbundances(TraceeSymbol, TraceeMasses));
aminoAcidFormulas = aminoAcidFormulas.SetFormula(AminoAcidSymbol.Value, TraceeSymbol);
}
aminoAcidFormulas = aminoAcidFormulas.SetIsotopeAbundances(
aminoAcidFormulas.IsotopeAbundances.SetAbundances(Name, TracerMasses));
return aminoAcidFormulas;
}
public MassDistribution GetMassDistribution(AminoAcidFormulas aminoAcidFormulas)
{
return aminoAcidFormulas.GetMassDistribution(Sequence, Charge);
}