private static IsotopicDistribution CalculateFineGrain(List <List <Composition> > elementalComposition, double _mwResolution, double _mergeFineResolution, double _fineResolution, double _fineMinProb)
{
List <Polynomial> fPolynomial = MultiplyFinePolynomial(elementalComposition, _fineResolution, _mwResolution, _fineMinProb);
fPolynomial = MergeFinePolynomial(fPolynomial, _mwResolution, _mergeFineResolution);
// Convert polynomial to spectrum
int count = fPolynomial.Count;
IsotopicDistribution dist = new IsotopicDistribution(count);
double totalProbability = 0;
double basePeak = 0;
int i = 0;
foreach (Polynomial polynomial in fPolynomial)
{
totalProbability += polynomial.Probablity;
if (polynomial.Probablity > basePeak)
{
basePeak = polynomial.Probablity;
}
dist.masses[i] = polynomial.Power * _mwResolution;
dist.intensities[i] = polynomial.Probablity;
i++;
}
return(dist);
}
public static IsotopicDistribution GetDistribution(ChemicalFormula formula, double fineResolution, double minProbability, double molecularWeightResolution)
{
var a = GetNewFineAndMergeResolutions(fineResolution);
fineResolution = a.Item1;
double _mergeFineResolution = a.Item2;
List <List <Composition> > elementalComposition = new List <List <Composition> >();
// Get all the unique elements that might have isotopes
foreach (var elementAndCount in formula.Elements)
{
int count = elementAndCount.Value;
List <Composition> isotopeComposition = new List <Composition>();
foreach (Isotope isotope in elementAndCount.Key.Isotopes.OrderBy(iso => iso.AtomicMass))
{
Composition c = new Composition
{
Atoms = count,
MolecularWeight = isotope.AtomicMass,
Power = isotope.AtomicMass,
Probability = isotope.RelativeAbundance
};
isotopeComposition.Add(c);
}
elementalComposition.Add(isotopeComposition);
}
foreach (List <Composition> compositions in elementalComposition)
{
double sumProb = compositions.Sum(t => t.Probability);
foreach (Composition composition in compositions)
{
composition.Probability /= sumProb;
composition.LogProbability = Math.Log(composition.Probability);
composition.Power = Math.Floor(composition.MolecularWeight / molecularWeightResolution + 0.5);
}
}
IsotopicDistribution dist = CalculateFineGrain(elementalComposition, molecularWeightResolution, _mergeFineResolution, fineResolution, minProbability);
double additionalMass = 0;
foreach (var isotopeAndCount in formula.Isotopes)
{
additionalMass += isotopeAndCount.Key.AtomicMass * isotopeAndCount.Value;
}
for (int i = 0; i < dist.masses.Length; i++)
{
dist.masses[i] += additionalMass;
}
return(dist);
}
