public TracerPercentFormula ComputePrecursorEnrichmentAndTurnover(IDictionary <TracerFormula, double> peptideDistribution, out double turnover, out double turnoverScore, out IDictionary <TracerFormula, double> bestMatch)
{
if (peptideDistribution.Count < 3)
{
turnover = 0;
turnoverScore = 0;
bestMatch = null;
return(null);
}
var tracerFormulaIndexes = new Dictionary <TracerFormula, int>();
var observedPercentages = new DenseVector(peptideDistribution.Count);
foreach (var entry in peptideDistribution)
{
var tracerFormula = entry.Key;
observedPercentages[tracerFormulaIndexes.Count] = entry.Value;
tracerFormulaIndexes.Add(tracerFormula, tracerFormulaIndexes.Count);
}
var initialVector = DistributionToVector(GetDistribution(GetInitialTracerPercents()), tracerFormulaIndexes);
bestMatch = null;
TracerPercentFormula bestFormula = null;
double bestScore = 0;
double bestTurnover = 0;
var tracerPercentEnumerator = new TracerPercentEnumerator(_tracerDefs.Values);
while (tracerPercentEnumerator.MoveNext())
{
var tracerPercents = tracerPercentEnumerator.Current;
var distribution = GetDistribution(tracerPercents);
var newlySynthesizedVector = DistributionToVector(distribution, tracerFormulaIndexes);
var combination = FindBestCombination(observedPercentages, initialVector, newlySynthesizedVector);
if (combination == null)
{
continue;
}
if (combination[0] < 0 || combination[1] < 0 || combination.Sum() <= 0)
{
continue;
}
if (combination.Sum() <= 0)
{
continue;
}
var resultVector = initialVector.Multiply(combination[0]).Add(newlySynthesizedVector.Multiply(combination[1]));
var score = Score(observedPercentages, resultVector);
if (bestFormula == null || score > bestScore)
{
bestFormula = tracerPercents;
bestScore = score;
bestTurnover = combination[1] / (combination[0] + combination[1]);
bestMatch = tracerFormulaIndexes.ToDictionary(kv => kv.Key, kv => resultVector[kv.Value]);
}
}
turnover = bestTurnover;
turnoverScore = bestScore;
return(bestFormula);
}
public List <TracerPercentFormula> ListTracerPercents(int intermediateLevels)
{
var result = new List <TracerPercentFormula>();
var enumerator = new TracerPercentEnumerator(_tracerDefs.Values, intermediateLevels);
while (enumerator.MoveNext())
{
result.Add(enumerator.Current);
}
return(result);
}