if not options.dtaDir or not options.model or not options.config: print 'ERROR: missing model, config, or dtaDir' exit(-1) Constants.aminoacids['C'] = (Constants.aminoacids['C'][0], Constants.aminoacids['C'][1], Constants.aminoacids['C'][2] + Constants.mods['Carbamidomethyl'], Constants.aminoacids['C'][3]) Constants.aminoacids['O'] = (Constants.aminoacids['M'][0], Constants.aminoacids['M'][1] + 'O', Constants.aminoacids['M'][2] + Constants.mods['#'], Constants.aminoacids['M'][3]) if options.Cmod == Constants.mods['*']: Constants.aminoacids['X'] = (Constants.aminoacids['K'][0], Constants.aminoacids['K'][1], Constants.aminoacids['K'][2] + Constants.mods['*'], Constants.aminoacids['K'][3]) PNet = PN.ProbNetwork(options.config, options.model) if options.verbose: t1 = time.time() print 'Getting heavy-light pairs' dtaList = glob.glob(options.dtaDir + '/*.dta') (paired, unpaired) = Analytics.getPairedAndUnpairedSpectra(options.dtaDir, dtaList, delta=(options.Nmod + options.Cmod), ppm=options.ppm, cutOff=options.pairCutoff) if options.verbose: t2 = time.time() print 'Finished getting paired spectra. Time taken: ', t2 - t1 print 'Starting Sequencing' aas = Constants.addPepsToAADict(options.minEdge) for pair in paired: (lightSpec, heavySpec) = pair[1:] if options.verbose: print 'Now sequencing %s %s with shared peaks ratio %f' % (lightSpec, heavySpec, pair[0]) s1 = time.time() heavyPath = heavySpec lightPath = lightSpec sharedInfo = DNS.getPairedSpectraInfoForSequencing(lightPath, heavyPath, options.verbose)