private SilacCompoundInfo GetSilacCompoundInfo(IPeptideInfo peptideInfo)
{
SilacCompoundInfo sci = _sciBuilder.Build(peptideInfo);
sci.Light.Profile = profileBuilder.GetProfile(sci.Light.Composition, sci.Light.Charge, 0.0001);
sci.Heavy.Profile = profileBuilder.GetProfile(sci.Heavy.Composition, sci.Heavy.Charge, 0.0001);
return(sci);
}
public AtomComposition GetAtomComposition(IPeptideInfo compoundInfo)
{
var result = new AtomComposition("");
result.Add(this.aas.GetPeptideAtomComposition(compoundInfo.Sequence, ""));
result.Add(this.nTerm);
result.Add(this.cTerm);
return(result);
}
public SilacCompoundInfo Build(IPeptideInfo peptideInfo)
{
var cis = new List <CompoundInfo>();
double sampleMz = this.silacFile.SampleCalculator.GetMz(peptideInfo.Sequence, peptideInfo.Charge);
AtomComposition sampleAtomComposition = this.silacFile.SampleAtomCompositionCalculator.GetAtomComposition(peptideInfo);
cis.Add(new CompoundInfo(true, sampleMz, sampleAtomComposition, peptideInfo.Charge));
double refMz = this.silacFile.ReferenceCalculator.GetMz(peptideInfo.Sequence, peptideInfo.Charge);
AtomComposition refAtomComposition = this.silacFile.ReferenceAtomCompositionCalculator.GetAtomComposition(peptideInfo);
cis.Add(new CompoundInfo(false, refMz, refAtomComposition, peptideInfo.Charge));
//sort by ascending compoundMz
cis.Sort();
return(new SilacCompoundInfo(cis[0], cis[1]));
}