Пример #1
0
        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);
        }
Пример #2
0
        //[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();
            }
        }
Пример #3
0
        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;
        }