// peptide seq, glycan*
public Dictionary <string, HashSet <int> > Search(List <IPeak> peaks, int max_charge,
Dictionary <string, List <model.glycan.IGlycan> > candidate)
{
InitSearch(candidate);
Dictionary <string, HashSet <int> > results = new Dictionary <string, HashSet <int> >();
// search peaks
for (int i = 0; i < peaks.Count; i++)
{
IPeak peak = peaks[i];
for (int charge = 1; charge < max_charge; charge++)
{
double target = util.mass.Spectrum.To.Compute(peak.GetMZ(), charge);
List <string> glyco_sequences = searcher_.Search(target);
foreach (string seq in glyco_sequences)
{
if (!results.ContainsKey(seq))
{
results[seq] = new HashSet <int>();
}
results[seq].Add(i);
}
}
}
return(results);
}
public Dictionary <string, List <model.glycan.IGlycan> > Match(double precursor, int charge)
{
Dictionary <string, List <model.glycan.IGlycan> > results =
new Dictionary <string, List <model.glycan.IGlycan> >();
double mass = util.mass.Spectrum.To.Compute(precursor, charge);
foreach (var glycan in glycans_)
{
double target = mass - glycan.Mass();
if (target <= 0)
{
continue;
}
List <string> peptides = searcher_.Search(target, mass);
if (peptides_.Count == 0)
{
continue;
}
// check pentacore
var composition = glycan.Composition();
if (!composition.ContainsKey(model.glycan.Monosaccharide.GlcNAc) ||
composition[model.glycan.Monosaccharide.GlcNAc] < 3)
{
continue;
}
foreach (var seq in peptides)
{
if (!results.ContainsKey(seq))
{
results[seq] = new List <model.glycan.IGlycan>();
}
results[seq].Add(glycan);
}
}
return(results);
}