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options.allow_missing_peaks,
# labels
options.label_identifiers)
#
# 3. run
#
analyzer.run_all(exp, out_map)
#
# 4. set dataprocessing and output meta information
#
out_map.sortByPosition()
dp = out_map.getDataProcessing()
p = pyopenms.DataProcessing()
p.setProcessingActions(set([ pyopenms.ProcessingAction().DATA_PROCESSING,
pyopenms.ProcessingAction().PEAK_PICKING,
pyopenms.ProcessingAction().FILTERING,
pyopenms.ProcessingAction().QUANTITATION]))
p.setCompletionTime(date_time)
sw = p.getSoftware()
sw.setName("SILACAnalyzer")
if options.test:
sw.setVersion("version_string")
p.setSoftware(sw)
p.setMetaValue("parameter: mode", "test_mode")
else:
sw.setVersion("pyTOPP v1.10")
p.setSoftware(sw)
dp.append(p)
def _addDataProcessing(item, params, action):
dp = item.getDataProcessing()
p = pms.DataProcessing()
p.setProcessingActions(set([action]))
sw = p.getSoftware()
sw.setName(os.path.basename(sys.argv[0]))
sw.setVersion(pms.VersionInfo.getVersion())
p.setSoftware(sw)
p.setCompletionTime(pms.DateTime.now())
for k, v in params.asDict().items():
p.setMetaValue("parameter: "+k, v)
dp.append(p)
item.setDataProcessing(dp)
return item
peptide = targeted.getPeptideByRef(transition.getPeptideRef() )
precursor.setMetaValue("peptide_sequence", peptide.sequence)
chrom.setPrecursor(precursor)
chrom.setNativeID(transition.getNativeID())
if not mapped_already:
notmapped += 1
print "Did not find a mapping for chromatogram", chrom.getNativeID()
if not allow_unmapped: raise Exception("No mapping")
else:
output.addChromatogram(chrom)
if notmapped > 0:
print "Could not find mapping for", notmapped, "chromatogram(s)"
dp = pyopenms.DataProcessing()
# dp.setProcessingActions(ProcessingAction:::FORMAT_CONVERSION)
pa = pyopenms.ProcessingAction().FORMAT_CONVERSION
dp.setProcessingActions(set([pa]))
chromatograms = output.getChromatograms();
for chrom in chromatograms:
this_dp = chrom.getDataProcessing()
this_dp.append(dp)
chrom.setDataProcessing(this_dp)
output.setChromatograms(chromatograms);
return output
do_continue = True
if options.is_swath:
do_continue = pyopenms.OpenSwathHelper().checkSwathMapAndSelectTransitions(exp, targeted, transition_exp_used, options.min_upper_edge_dist)
else:
transition_exp_used = targeted
if do_continue:
# set up extractor and run
tmp_out = pyopenms.MSExperiment();
extractor = pyopenms.ChromatogramExtractor()
extractor.extractChromatograms(exp, tmp_out, targeted, options.extraction_window, options.ppm, trafo, options.rt_extraction_window, options.extraction_function)
# add all chromatograms to the output
for chrom in tmp_out.getChromatograms():
output.addChromatogram(chrom)
dp = pyopenms.DataProcessing()
pa = pyopenms.ProcessingAction().SMOOTHING
dp.setProcessingActions(set([pa]))
chromatograms = output.getChromatograms();
for chrom in chromatograms:
this_dp = chrom.getDataProcessing()
this_dp.append(dp)
chrom.setDataProcessing(this_dp)
output.setChromatograms(chromatograms);
pyopenms.MzMLFile().store(options.outfile, output);
peptide = targeted.getPeptideByRef(transition.getPeptideRef() )
precursor.setMetaValue("peptide_sequence", peptide.sequence)
chrom.setPrecursor(precursor)
chrom.setNativeID(transition.getNativeID())
if not mapped_already:
notmapped += 1
print "Did not find a mapping for chromatogram", chrom.getNativeID()
if not allow_unmapped: raise Exception("No mapping")
else:
output.addChromatogram(chrom)
if notmapped > 0:
print "Could not find mapping for", notmapped, "chromatogram(s)"
dp = pyopenms.DataProcessing()
# dp.setProcessingActions(ProcessingAction:::FORMAT_CONVERSION)
pa = pyopenms.ProcessingAction().FORMAT_CONVERSION
dp.setProcessingActions(set([pa]))
chromatograms = output.getChromatograms();
for chrom in chromatograms:
this_dp = chrom.getDataProcessing()
this_dp.append(dp)
chrom.setDataProcessing(this_dp)
output.setChromatograms(chromatograms);
return output