public List <OptimalItem> BuildSpectrumBin(IEnumerable <IIdentifiedSpectrum> peptides)
{
GetInteger chargeCalc = GetChargeCalculator();
GetInteger missCleavageCalc = GetMissCleavageCalculator();
IModificationCountCalculator modificationCalc = GetModificationCountCalculator();
GetInteger nptCalc = GetNumProteaseTerminiCalculator();
GetInteger proteinTagCalc = GetProteinTagCalculator();
Dictionary <OptimalResultCondition, OptimalItem> resultMap = new Dictionary <OptimalResultCondition, OptimalItem>();
foreach (IIdentifiedSpectrum mph in peptides)
{
int charge = chargeCalc(mph);
int missCleavage = missCleavageCalc(mph);
int modificationCount = modificationCalc.Calculate(mph.GetMatchSequence());
int nptCount = nptCalc(mph);
int proteinTag = proteinTagCalc(mph);
OptimalResultCondition cond = new OptimalResultCondition(charge, missCleavage, nptCount, modificationCount, mph.ClassificationTag);
if (!resultMap.ContainsKey(cond))
{
OptimalItem item = new OptimalItem();
item.Condition = cond;
item.Spectra.Add(mph);
resultMap[cond] = item;
}
else
{
resultMap[cond].Spectra.Add(mph);
}
}
var result = resultMap.Values.ToList();
if (this.MinimumSpectraPerGroup > 1)
{
result.Sort((m1, m2) => m2.Spectra.Count.CompareTo(m1.Spectra.Count));
for (int i = result.Count - 1; i > 0; i--)
{
if (result[i].Spectra.Count < this.MinimumSpectraPerGroup)
{
result[i - 1].Spectra.AddRange(result[i].Spectra);
result[i - 1].Condition.MergedConditions.Add(result[i].Condition);
result.RemoveAt(i);
}
}
}
result.Sort((m1, m2) => m1.Condition.CompareTo(m2.Condition));
return(result);
}
public void PushCurrentOptimalResults(string title)
{
var or = new List <OptimalItem>();
foreach (var item in this.OptimalResults)
{
var newitem = new OptimalItem()
{
Condition = new OptimalResultCondition(item.Condition),
Result = new OptimalResult(item.Result),
Spectra = new List <IIdentifiedSpectrum>()
};
or.Add(newitem);
}
this.SavedOptimalResults.Add(new Tuple <string, List <OptimalItem> >(title, or));
}
