internal TmpPartitionNew Add(int a, IList <double> masses, string aas)
{
TmpPartitionNew result = new TmpPartitionNew {
remainder = remainder - a, partition = new List <int>()
};
result.partition.AddRange(partition);
result.mass = mass;
if (result.partition.Count < 20)
{
result.mass += a * masses[aas[result.partition.Count]];
}
result.partition.Add(a);
return(result);
}
private static void Partition(TmpPartitionNew x, int len, double maxMass, IList <double> masses, string aas,
ISet <string> result)
{
if (x.remainder == 0 && x.partition.Count == len)
{
IList <int> part = x.partition;
double m1 = Molecule.massWater;
for (int i = 0; i < part.Count; i++)
{
if (i < 20)
{
m1 += part[i] * masses[aas[i]];
}
}
if (m1 <= maxMass)
{
string seq = GetSequence(part, aas);
Molecule m = GetPeptideMolecule(seq);
string formula = m.GetEmpiricalFormula();
if (!result.Contains(formula))
{
result.Add(formula);
}
}
return;
}
if (x.partition.Count == len)
{
return;
}
for (int i = 0; i <= x.remainder; i++)
{
TmpPartitionNew w = x.Add(i, masses, aas);
if (w.mass > maxMass)
{
break;
}
Partition(w, len, maxMass, masses, aas, result);
}
}
