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);
}
//[Test]
public void TestWuyinPeptide()
{
List <String> lines = FileUtils.ReadFile(@"C:\Documents and Settings\sheng\Desktop\sequences.txt");
var aas = new Aminoacids();
foreach (String line in lines)
{
AtomComposition ac = aas.GetPeptideAtomComposition(line);
ac.Add(new AtomComposition("H2O"));
List <double> profile = this.ip.GetProfile(ac, 10);
Console.WriteLine(line);
Console.WriteLine(ac);
foreach (double d in profile)
{
Console.WriteLine(d);
}
Console.WriteLine();
}
}
public O18QuantificationPeptideProcessor(IFileFormat <O18QuantificationSummaryItem> fileFormat,
bool isPostDigestionLabelling, string rawFilename, string peptide,
double purityOfO18Water, List <O18QuanEnvelope> envelopes, double mzTolerance,
string additionalFormula, double scanPercentageStart, double scanPercentageEnd)
{
_fileFormat = fileFormat;
_isPostDigestionLabelling = isPostDigestionLabelling;
_rawFilename = new FileInfo(rawFilename).FullName;
_peptide = peptide;
_additionalFormula = additionalFormula;
_atomComposition = _aas.GetPeptideAtomComposition(peptide);
if (!string.IsNullOrEmpty(additionalFormula))
{
var additionalAtomComposition = new AtomComposition(additionalFormula);
_atomComposition.Add(additionalAtomComposition);
}
_profile = _cp.GetProfile(_atomComposition, 0, 10);
_purityOfO18Water = purityOfO18Water;
_envelopes = envelopes;
_scanPercentageStart = scanPercentageStart;
_scanPercentageEnd = scanPercentageEnd;
}