ExitCodes main_(int, const char**)
{
//-------------------------------------------------------------
// parameter handling
//-------------------------------------------------------------
String in = getStringOption_("in");
String out = getStringOption_("out");
String trafo_in = getStringOption_("trafo_in");
String trafo_out = getStringOption_("trafo_out");
Param model_params = getParam_().copy("model:", true);
String model_type = model_params.getValue("type");
model_params = model_params.copy(model_type + ":", true);
ProgressLogger progresslogger;
progresslogger.setLogType(log_type_);
//-------------------------------------------------------------
// check for valid input
//-------------------------------------------------------------
if (out.empty() && trafo_out.empty())
{
writeLog_("Error: Either a data or a transformation output file has to be provided (parameters 'out'/'trafo_out')");
return ILLEGAL_PARAMETERS;
}
if (in.empty() != out.empty())
{
writeLog_("Error: Data input and output parameters ('in'/'out') must be used together");
return ILLEGAL_PARAMETERS;
}
//-------------------------------------------------------------
// apply transformation
//-------------------------------------------------------------
TransformationXMLFile trafoxml;
TransformationDescription trafo;
trafoxml.load(trafo_in, trafo);
if (model_type != "none")
{
trafo.fitModel(model_type, model_params);
}
if (getFlag_("invert"))
{
trafo.invert();
}
if (!trafo_out.empty())
{
trafoxml.store(trafo_out, trafo);
}
if (!in.empty()) // load input
{
FileTypes::Type in_type = FileHandler::getType(in);
if (in_type == FileTypes::MZML)
{
MzMLFile file;
MSExperiment<> map;
applyTransformation_(in, out, trafo, file, map);
}
else if (in_type == FileTypes::FEATUREXML)
{
FeatureXMLFile file;
FeatureMap map;
applyTransformation_(in, out, trafo, file, map);
}
else if (in_type == FileTypes::CONSENSUSXML)
{
ConsensusXMLFile file;
ConsensusMap map;
applyTransformation_(in, out, trafo, file, map);
}
else if (in_type == FileTypes::IDXML)
{
IdXMLFile file;
vector<ProteinIdentification> proteins;
vector<PeptideIdentification> peptides;
file.load(in, proteins, peptides);
bool store_original_rt = getFlag_("store_original_rt");
MapAlignmentTransformer::transformRetentionTimes(peptides, trafo,
store_original_rt);
// no "data processing" section in idXML
file.store(out, proteins, peptides);
}
}
return EXECUTION_OK;
}
ExitCodes main_(int, const char **)
{
StringList file_list = getStringList_("in");
String tr_file_str = getStringOption_("tr");
String out = getStringOption_("out");
bool is_swath = getFlag_("is_swath");
bool ppm = getFlag_("ppm");
bool extract_MS1 = getFlag_("extract_MS1");
double min_upper_edge_dist = getDoubleOption_("min_upper_edge_dist");
double mz_extraction_window = getDoubleOption_("mz_window");
double rt_extraction_window = getDoubleOption_("rt_window");
String extraction_function = getStringOption_("extraction_function");
// If we have a transformation file, trafo will transform the RT in the
// scoring according to the model. If we dont have one, it will apply the
// null transformation.
String trafo_in = getStringOption_("rt_norm");
TransformationDescription trafo;
if (trafo_in.size() > 0)
{
TransformationXMLFile trafoxml;
String model_type = getStringOption_("model:type");
Param model_params = getParam_().copy("model:", true);
trafoxml.load(trafo_in, trafo);
trafo.fitModel(model_type, model_params);
}
TransformationDescription trafo_inverse = trafo;
trafo_inverse.invert();
const char * tr_file = tr_file_str.c_str();
MapType out_exp;
std::vector< OpenMS::MSChromatogram > chromatograms;
TraMLFile traml;
OpenMS::TargetedExperiment targeted_exp;
std::cout << "Loading TraML file" << std::endl;
traml.load(tr_file, targeted_exp);
std::cout << "Loaded TraML file" << std::endl;
// Do parallelization over the different input files
// Only in OpenMP 3.0 are unsigned loop variables allowed
#ifdef _OPENMP
#pragma omp parallel for
#endif
for (SignedSize i = 0; i < boost::numeric_cast<SignedSize>(file_list.size()); ++i)
{
boost::shared_ptr<PeakMap > exp(new PeakMap);
MzMLFile f;
// Logging and output to the console
// IF_MASTERTHREAD f.setLogType(log_type_);
// Find the transitions to extract and extract them
MapType tmp_out;
OpenMS::TargetedExperiment transition_exp_used;
f.load(file_list[i], *exp);
if (exp->empty() ) { continue; } // if empty, go on
OpenSwath::SpectrumAccessPtr expptr = SimpleOpenMSSpectraFactory::getSpectrumAccessOpenMSPtr(exp);
bool do_continue = true;
if (is_swath)
{
do_continue = OpenSwathHelper::checkSwathMapAndSelectTransitions(*exp, targeted_exp, transition_exp_used, min_upper_edge_dist);
}
else
{
transition_exp_used = targeted_exp;
}
#ifdef _OPENMP
#pragma omp critical (OpenSwathChromatogramExtractor_metadata)
#endif
// after loading the first file, copy the meta data from that experiment
// this may happen *after* chromatograms were already added to the
// output, thus we do NOT fill the experiment here but rather store all
// the chromatograms in the "chromatograms" array and store them in
// out_exp afterwards.
if (i == 0)
{
out_exp = *exp;
out_exp.clear(false);
}
std::cout << "Extracting " << transition_exp_used.getTransitions().size() << " transitions" << std::endl;
std::vector< OpenSwath::ChromatogramPtr > chromatogram_ptrs;
std::vector< ChromatogramExtractor::ExtractionCoordinates > coordinates;
// continue if the map is not empty
if (do_continue)
{
// Prepare the coordinates (with or without rt extraction) and then extract the chromatograms
ChromatogramExtractor extractor;
if (rt_extraction_window < 0)
{
extractor.prepare_coordinates(chromatogram_ptrs, coordinates, transition_exp_used, rt_extraction_window, extract_MS1);
}
else
{
// Use an rt extraction window of 0.0 which will just write the retention time in start / end positions
extractor.prepare_coordinates(chromatogram_ptrs, coordinates, transition_exp_used, 0.0, extract_MS1);
for (std::vector< ChromatogramExtractor::ExtractionCoordinates >::iterator it = coordinates.begin(); it != coordinates.end(); ++it)
{
it->rt_start = trafo_inverse.apply(it->rt_start) - rt_extraction_window / 2.0;
it->rt_end = trafo_inverse.apply(it->rt_end) + rt_extraction_window / 2.0;
}
}
extractor.extractChromatograms(expptr, chromatogram_ptrs, coordinates,
mz_extraction_window, ppm, extraction_function);
#ifdef _OPENMP
#pragma omp critical (OpenSwathChromatogramExtractor_insertMS1)
#endif
{
// Remove potential meta value indicating cached data
SpectrumSettings exp_settings = (*exp)[0];
for (Size j = 0; j < exp_settings.getDataProcessing().size(); j++)
{
if (exp_settings.getDataProcessing()[j]->metaValueExists("cached_data"))
{ exp_settings.getDataProcessing()[j]->removeMetaValue("cached_data"); }
}
extractor.return_chromatogram(chromatogram_ptrs, coordinates, transition_exp_used, exp_settings, chromatograms, extract_MS1);
}
} // end of do_continue
} // end of loop over all files / end of OpenMP
// TODO check that no chromatogram IDs occur multiple times !
// store the output
out_exp.setChromatograms(chromatograms);
MzMLFile mzf;
mzf.setLogType(log_type_);
addDataProcessing_(out_exp, getProcessingInfo_(DataProcessing::SMOOTHING));
mzf.store(out, out_exp);
return EXECUTION_OK;
}