예제 #1
0
Int main()
{
  FeatureMap map;

  Feature feature;
  feature.setRT(15.0);
  feature.setMZ(571.3);
  map.push_back(feature); //append feature 1
  feature.setRT(23.3);
  feature.setMZ(1311.3);
  map.push_back(feature); //append feature 2


  for (FeatureMap::Iterator it = map.begin(); it != map.end(); ++it)
  {
    cout << it->getRT() << " - " << it->getMZ() << endl;
  }

  return 0;
} //end of main
예제 #2
0
  ExitCodes common_main_(FeatureGroupingAlgorithm * algorithm,
                         bool labeled = false)
  {
    //-------------------------------------------------------------
    // parameter handling
    //-------------------------------------------------------------
    StringList ins;
    if (labeled) ins.push_back(getStringOption_("in"));
    else ins = getStringList_("in");
    String out = getStringOption_("out");

    //-------------------------------------------------------------
    // check for valid input
    //-------------------------------------------------------------
    // check if all input files have the correct type
    FileTypes::Type file_type = FileHandler::getType(ins[0]);
    for (Size i = 0; i < ins.size(); ++i)
    {
      if (FileHandler::getType(ins[i]) != file_type)
      {
        writeLog_("Error: All input files must be of the same type!");
        return ILLEGAL_PARAMETERS;
      }
    }

    //-------------------------------------------------------------
    // set up algorithm
    //-------------------------------------------------------------
    Param algorithm_param = getParam_().copy("algorithm:", true);
    writeDebug_("Used algorithm parameters", algorithm_param, 3);
    algorithm->setParameters(algorithm_param);

    //-------------------------------------------------------------
    // perform grouping
    //-------------------------------------------------------------
    // load input
    ConsensusMap out_map;
    StringList ms_run_locations;
    if (file_type == FileTypes::FEATUREXML)
    {
      vector<ConsensusMap > maps(ins.size());
      FeatureXMLFile f;
      FeatureFileOptions param = f.getOptions();
      // to save memory don't load convex hulls and subordinates
      param.setLoadSubordinates(false);
      param.setLoadConvexHull(false);
      f.setOptions(param);

      Size progress = 0;
      setLogType(ProgressLogger::CMD);
      startProgress(0, ins.size(), "reading input");
      for (Size i = 0; i < ins.size(); ++i)
      {
        FeatureMap tmp;
        f.load(ins[i], tmp);
        out_map.getFileDescriptions()[i].filename = ins[i];
        out_map.getFileDescriptions()[i].size = tmp.size();
        out_map.getFileDescriptions()[i].unique_id = tmp.getUniqueId();

        // copy over information on the primary MS run
        const StringList& ms_runs = tmp.getPrimaryMSRunPath();
        ms_run_locations.insert(ms_run_locations.end(), ms_runs.begin(), ms_runs.end());

        // to save memory, remove convex hulls, subordinates:
        for (FeatureMap::Iterator it = tmp.begin(); it != tmp.end();
             ++it)
        {
          it->getSubordinates().clear();
          it->getConvexHulls().clear();
          it->clearMetaInfo();
        }

        MapConversion::convert(i, tmp, maps[i]);

        maps[i].updateRanges();

        setProgress(progress++);
      }
      endProgress();

      // exception for "labeled" algorithms: copy file descriptions
      if (labeled)
      {
        out_map.getFileDescriptions()[1] = out_map.getFileDescriptions()[0];
        out_map.getFileDescriptions()[0].label = "light";
        out_map.getFileDescriptions()[1].label = "heavy";
      }

      // group
      algorithm->group(maps, out_map);
    }
    else
    {
      vector<ConsensusMap> maps(ins.size());
      ConsensusXMLFile f;
      for (Size i = 0; i < ins.size(); ++i)
      {
        f.load(ins[i], maps[i]);
        maps[i].updateRanges();
        // copy over information on the primary MS run
        const StringList& ms_runs = maps[i].getPrimaryMSRunPath();
        ms_run_locations.insert(ms_run_locations.end(), ms_runs.begin(), ms_runs.end());
      }
      // group
      algorithm->group(maps, out_map);

      // set file descriptions:
      bool keep_subelements = getFlag_("keep_subelements");
      if (!keep_subelements)
      {
        for (Size i = 0; i < ins.size(); ++i)
        {
          out_map.getFileDescriptions()[i].filename = ins[i];
          out_map.getFileDescriptions()[i].size = maps[i].size();
          out_map.getFileDescriptions()[i].unique_id = maps[i].getUniqueId();
        }
      }
      else
      {
        // components of the output map are not the input maps themselves, but
        // the components of the input maps:
        algorithm->transferSubelements(maps, out_map);
      }
    }

    // assign unique ids
    out_map.applyMemberFunction(&UniqueIdInterface::setUniqueId);

    // annotate output with data processing info
    addDataProcessing_(out_map,
                       getProcessingInfo_(DataProcessing::FEATURE_GROUPING));

    // set primary MS runs
    out_map.setPrimaryMSRunPath(ms_run_locations);

    // write output
    ConsensusXMLFile().store(out, out_map);

    // some statistics
    map<Size, UInt> num_consfeat_of_size;
    for (ConsensusMap::const_iterator cmit = out_map.begin();
         cmit != out_map.end(); ++cmit)
    {
      ++num_consfeat_of_size[cmit->size()];
    }

    LOG_INFO << "Number of consensus features:" << endl;
    for (map<Size, UInt>::reverse_iterator i = num_consfeat_of_size.rbegin();
         i != num_consfeat_of_size.rend(); ++i)
    {
      LOG_INFO << "  of size " << setw(2) << i->first << ": " << setw(6) 
               << i->second << endl;
    }
    LOG_INFO << "  total:      " << setw(6) << out_map.size() << endl;

    return EXECUTION_OK;
  }
  ExitCodes main_(int, const char**)
  {
    //input file names
    String in = getStringOption_("in");
    String out = getStringOption_("out");
    String out_mzq = getStringOption_("out_mzq");

    //prevent loading of fragment spectra
    PeakFileOptions options;
    options.setMSLevels(vector<Int>(1, 1));

    //reading input data
    MzMLFile f;
    f.getOptions() = options;
    f.setLogType(log_type_);

    PeakMap exp;
    f.load(in, exp);
    exp.updateRanges();

    if (exp.getSpectra().empty())
    {
      throw OpenMS::Exception::FileEmpty(__FILE__, __LINE__, __FUNCTION__, "Error: No MS1 spectra in input file.");
    }

    // determine type of spectral data (profile or centroided)
    SpectrumSettings::SpectrumType  spectrum_type = exp[0].getType();

    if (spectrum_type == SpectrumSettings::RAWDATA)
    {
      if (!getFlag_("force"))
      {
        throw OpenMS::Exception::IllegalArgument(__FILE__, __LINE__, __FUNCTION__, "Error: Profile data provided but centroided spectra expected. To enforce processing of the data set the -force flag.");
      }
    }

    //load seeds
    FeatureMap seeds;
    if (getStringOption_("seeds") != "")
    {
      FeatureXMLFile().load(getStringOption_("seeds"), seeds);
    }

    //setup of FeatureFinder
    FeatureFinder ff;
    ff.setLogType(log_type_);

    // A map for the resulting features
    FeatureMap features;

    // get parameters specific for the feature finder
    Param feafi_param = getParam_().copy("algorithm:", true);
    writeDebug_("Parameters passed to FeatureFinder", feafi_param, 3);

    // Apply the feature finder
    ff.run(FeatureFinderAlgorithmPicked::getProductName(), exp, features, feafi_param, seeds);
    features.applyMemberFunction(&UniqueIdInterface::setUniqueId);

    // DEBUG
    if (debug_level_ > 10)
    {
      FeatureMap::Iterator it;
      for (it = features.begin(); it != features.end(); ++it)
      {
        if (!it->isMetaEmpty())
        {
          vector<String> keys;
          it->getKeys(keys);
          LOG_INFO << "Feature " << it->getUniqueId() << endl;
          for (Size i = 0; i < keys.size(); i++)
          {
            LOG_INFO << "  " << keys[i] << " = " << it->getMetaValue(keys[i]) << endl;
          }
        }
      }
    }

    //-------------------------------------------------------------
    // writing files
    //-------------------------------------------------------------

    //annotate output with data processing info
    addDataProcessing_(features, getProcessingInfo_(DataProcessing::QUANTITATION));

    // write features to user specified output file
    FeatureXMLFile map_file;

    // Remove detailed convex hull information and subordinate features
    // (unless requested otherwise) to reduce file size of feature files
    // unless debugging is turned on.
    if (debug_level_ < 5)
    {
      FeatureMap::Iterator it;
      for (it = features.begin(); it != features.end(); ++it)
      {
        it->getConvexHull().expandToBoundingBox();
        for (Size i = 0; i < it->getConvexHulls().size(); ++i)
        {
          it->getConvexHulls()[i].expandToBoundingBox();
        }
        it->getSubordinates().clear();
      }
    }

    map_file.store(out, features);

    if (!out_mzq.trim().empty())
    {
      MSQuantifications msq(features, exp.getExperimentalSettings(), exp[0].getDataProcessing());
      msq.assignUIDs();
      MzQuantMLFile file;
      file.store(out_mzq, msq);
    }

    return EXECUTION_OK;
  }