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def main(options):
# load chromatograms
chromatograms = pyopenms.MSExperiment()
fh = pyopenms.FileHandler()
fh.loadExperiment(options.infile, chromatograms)
# load TraML file
targeted = pyopenms.TargetedExperiment();
tramlfile = pyopenms.TraMLFile();
tramlfile.load(options.traml_in, targeted);
trafo_out = algorithm(chromatograms, targeted)
pyopenms.TransformationXMLFile().store(options.outfile, trafo_out);
scorer = pyopenms.MRMFeatureFinderScoring()
scoring_params = scorer.getDefaults();
# Only report the top 5 features
scoring_params.setValue("stop_report_after_feature", 5, '')
scoring_params.setValue("rt_normalization_factor", rt_normalization_factor, '')
scorer.setParameters(scoring_params);
chromatograms = pyopenms.MSExperiment()
fh = pyopenms.FileHandler()
fh.loadExperiment(chromat_in, chromatograms)
targeted = pyopenms.TargetedExperiment();
tramlfile = pyopenms.TraMLFile();
tramlfile.load(traml_in, targeted);
trafoxml = pyopenms.TransformationXMLFile()
trafo = pyopenms.TransformationDescription()
if trafo_in is not None:
model_params = pyopenms.Param()
model_params.setValue("symmetric_regression", "false", "", [])
model_type = "linear"
trafoxml.load(trafo_in, trafo, True)
trafo.fitModel(model_type, model_params);
light_targeted = pyopenms.LightTargetedExperiment();
pyopenms.OpenSwathDataAccessHelper().convertTargetedExp(targeted, light_targeted)
output = algorithm(chromatograms, light_targeted, pp, scorer, trafo)
pyopenms.FeatureXMLFile().store(out, output);
def main(options):
# load chromatograms
chromatograms = pyopenms.MSExperiment()
fh = pyopenms.FileHandler()
fh.loadExperiment(options.infile, chromatograms)
# load TraML file
targeted = pyopenms.TargetedExperiment();
tramlfile = pyopenms.TraMLFile();
tramlfile.load(options.traml_in, targeted);
trafo_out = algorithm(chromatograms, targeted)
pyopenms.TransformationXMLFile().store(options.outfile, trafo_out);
pms.MapAlignmentTransformer.transformRetentionTimes(map_, trafo)
addDataProcessing(map_, params, pms.ProcessingAction.ALIGNMENT)
f_fxml_tmp.store(out_files[i], map_)
else:
map_ = pms.MSExperiment()
pms.MzMLFile().load(in_file, map_)
if in_file == file_:
trafo.fitModel("identity")
else:
algorithm.align(map_, trafo)
if out_files:
pms.MapAlignmentTransformer.transformRetentionTimes(map_, trafo)
addDataProcessing(map_, params, pms.ProcessingAction.ALIGNMENT)
pms.MzMLFile().store(out_files[i], map_)
if out_trafos:
pms.TransformationXMLFile().store(out_trafos[i], trafo)
plog.setProgress(i+1)
plog.endProgress()