public Tuple <List <MSMSSpectrumPeak>, double[]> GetIsotopomerEnvelop(Sequence annotation, int cutNumber, IonType ionType, Tolerance tolerance)
{
var prefixComposition = annotation.GetComposition(0, cutNumber);
var suffixCompostion = annotation.Composition - prefixComposition;
var isotopomerEnvelop = new List <MSMSSpectrumPeak>();
var composition = ionType.IsPrefixIon ? prefixComposition : suffixCompostion;
var ion = ionType.GetIon(composition);
var theoreticalDist = ion.Composition.GetIsotopomerEnvelopeRelativeIntensities();
var write = false;
for (var i = -FeatureNode.OffsetFromMonoIsotope; i < theoreticalDist.Length; i++)
{
var mz = ion.GetIsotopeMz(i);
var peak = GetPeak(mz, tolerance);
if (peak.Intensity > 0)
{
write = true;
}
isotopomerEnvelop.Add(GetPeak(mz, tolerance));
}
return(write ? new Tuple <List <MSMSSpectrumPeak>, double[]>(isotopomerEnvelop, theoreticalDist) : null);
}
static public IsotopomerFeatures GetFramentIsotopomerFeatures(ImsDataCached imsData, Composition cutComposition, IonType fragmentIonClassBase, Feature precursorFeature)
{
return(new IsotopomerFeatures(imsData, fragmentIonClassBase.GetIon(cutComposition), precursorFeature, false));
}
