private List <MzRange> GetMasses()
{
var massesAndFrequency = new Dictionary <double, double>();
var tracerFormulaEnumerator = new TracerFormulaEnumerator(Sequence, _tracerDefs.Values);
while (tracerFormulaEnumerator.MoveNext())
{
MassDistribution massDistribution = _aminoAcidFormulas.GetMassDistribution(
MoleculeFromTracerFormula(tracerFormulaEnumerator.Current), 0);
massDistribution = massDistribution.OffsetAndDivide(_aminoAcidFormulas.GetMassShift(Sequence), 1);
foreach (var entry in massDistribution)
{
if (entry.Value < MinAbundance)
{
continue;
}
double currentAbundance;
massesAndFrequency.TryGetValue(entry.Key, out currentAbundance);
if (currentAbundance >= entry.Value)
{
continue;
}
massesAndFrequency[entry.Key] = entry.Value;
}
}
var allMasses = new List <double>(massesAndFrequency.Keys);
allMasses.Sort();
var result = new List <MzRange>();
foreach (var mass in allMasses)
{
if (result.Count == 0)
{
result.Add(new MzRange(mass));
continue;
}
var lastMass = result[result.Count - 1];
if (lastMass.Distance(mass) > MassResolution)
{
result.Add(new MzRange(mass));
continue;
}
result[result.Count - 1] = lastMass.Union(mass);
}
return(result);
}
public MassDistribution GetMassDistribution(AminoAcidFormulas aminoAcidFormulas)
{
return(aminoAcidFormulas.GetMassDistribution(Sequence, Charge));
}