int main()
{

  // create a peak map containing 4 dummy spectra and peaks
  MSExperiment exp;

  // The following examples creates a MSExperiment containing four MSSpectrum instances.
  for (Size i = 0; i < 4; ++i)
  {
    MSSpectrum spectrum;
    spectrum.setRT(i);
    spectrum.setMSLevel(1);
    for (float mz = 500.0; mz <= 900; mz += 100.0)
    {
      Peak1D peak;
      peak.setMZ(mz + i);
      spectrum.push_back(peak);
    }
    
    exp.addSpectrum(spectrum);
  }

  // Iteration over the RT range (2,3) and the m/z range (603,802) and print the peak positions.
  for (auto it = exp.areaBegin(2.0, 3.0, 603.0, 802.0); it != exp.areaEnd(); ++it)
  {
    cout << it.getRT() << " - " << it->getMZ() << endl;
  }

  // Iteration over all peaks in the experiment. 
  // Output: RT, m/z, and intensity
  // Note that the retention time is stored in the spectrum (not in the peak object)
  for (auto s_it = exp.begin(); s_it != exp.end(); ++s_it)
  {
    for (auto p_it = s_it->begin(); p_it != s_it->end(); ++p_it)
    {
      cout << s_it->getRT() << " - " << p_it->getMZ() << " " << p_it->getIntensity() << endl;
    }
  }

  // We could store the spectra to a mzML file with:
  // MzMLFile mzml;
  // mzml.store(filename, exp);
  
  // And load it with
  // mzml.load(filename, exp);
  // If we wanted to load only the MS2 spectra we could speed up reading by setting:
  // mzml.getOptions().addMSLevel(2);
  // before executing: mzml.load(filename, exp);

  return 0;
} //end of main
void getSwathFile(MSExperiment<>& exp, int nr_swathes=32, bool ms1=true)
{
  if (ms1)
  {
    MSSpectrum<> s;
    s.setMSLevel(1);
    Peak1D p; p.setMZ(100); p.setIntensity(200);
    s.push_back(p);
    exp.addSpectrum(s);
  }
  for (int i = 0; i< nr_swathes; i++)
  {
    MSSpectrum<> s;
    s.setMSLevel(2);
    std::vector<Precursor> prec(1);
    prec[0].setIsolationWindowLowerOffset(12.5);
    prec[0].setIsolationWindowUpperOffset(12.5);
    prec[0].setMZ(400 + i*25 + 12.5);
    s.setPrecursors(prec);
    Peak1D p; p.setMZ(101 + i); p.setIntensity(201 + i);
    s.push_back(p);
    exp.addSpectrum(s);
  }
}
Beispiel #3
0
bool IDEvaluationBase::addSearchFile(const String& file_name)
{
    MSSpectrum<> points;
    if (!loadCurve(file_name, points)) return false;

    data_.addSpectrum(points);

    MSExperiment<>* exp = new MSExperiment<>();
    exp->addSpectrum(points);
    spec_1d_->canvas()->addLayer(SpectrumCanvas::ExperimentSharedPtrType(exp));
    spec_1d_->canvas()->setLayerName(spec_1d_->canvas()->getLayerCount() - 1, points.getMetaValue("search_engine"));
    // set intensity mode (after spectrum has been added!)
    setIntensityMode((int) SpectrumCanvas::IM_SNAP);

    return true;
}
Beispiel #4
0
  ExitCodes main_(int, const char**)
  {

    //-------------------------------------------------------------
    // parameter handling
    //-------------------------------------------------------------
    //file list
    StringList file_list = getStringList_("in");

    //file type
    FileHandler fh;
    FileTypes::Type force_type;
    if (getStringOption_("in_type").size() > 0)
    {
      force_type = FileTypes::nameToType(getStringOption_("in_type"));
    }
    else
    {
      force_type = fh.getType(file_list[0]);
    }

    //output file names and types
    String out_file = getStringOption_("out");

    //-------------------------------------------------------------
    // calculations
    //-------------------------------------------------------------

    bool annotate_file_origin =  getFlag_("annotate_file_origin");

    if (force_type == FileTypes::FEATUREXML)
    {
      FeatureMap<> out;
      for (Size i = 0; i < file_list.size(); ++i)
      {
        FeatureMap<> map;
        FeatureXMLFile fh;
        fh.load(file_list[i], map);

        if (annotate_file_origin)
        {
          for (FeatureMap<>::iterator it = map.begin(); it != map.end(); ++it)
          {
            it->setMetaValue("file_origin", DataValue(file_list[i]));
          }
        }
        out += map;
      }

      //-------------------------------------------------------------
      // writing output
      //-------------------------------------------------------------

      //annotate output with data processing info
      addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));

      FeatureXMLFile f;
      f.store(out_file, out);

    }
    else if (force_type == FileTypes::CONSENSUSXML)
    {
      ConsensusMap out;
      ConsensusXMLFile fh;
      fh.load(file_list[0], out);
      //skip first file
      for (Size i = 1; i < file_list.size(); ++i)
      {
        ConsensusMap map;
        ConsensusXMLFile fh;
        fh.load(file_list[i], map);

        if (annotate_file_origin)
        {
          for (ConsensusMap::iterator it = map.begin(); it != map.end(); ++it)
          {
            it->setMetaValue("file_origin", DataValue(file_list[i]));
          }
        }
        out += map;
      }

      //-------------------------------------------------------------
      // writing output
      //-------------------------------------------------------------

      //annotate output with data processing info
      addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));

      ConsensusXMLFile f;
      f.store(out_file, out);
    }
    else if (force_type == FileTypes::TRAML)
    {
      TargetedExperiment out;
      for (Size i = 0; i < file_list.size(); ++i)
      {
        TargetedExperiment map;
        TraMLFile fh;
        fh.load(file_list[i], map);
        out += map;
      }

      //-------------------------------------------------------------
      // writing output
      //-------------------------------------------------------------

      //annotate output with data processing info
      Software software;
      software.setName("FileMerger");
      software.setVersion(VersionInfo::getVersion());
      out.addSoftware(software);

      TraMLFile f;
      f.store(out_file, out);
    }
    else
    {
      // we might want to combine different types, thus we only
      // query in_type (which applies to all files)
      // and not the suffix or content of a single file
      force_type = FileTypes::nameToType(getStringOption_("in_type"));

      //rt
      bool rt_auto_number = getFlag_("raw:rt_auto");
      bool rt_filename = getFlag_("raw:rt_filename");
      bool rt_custom = false;
      DoubleList custom_rts = getDoubleList_("raw:rt_custom");
      if (custom_rts.size() != 0)
      {
        rt_custom = true;
        if (custom_rts.size() != file_list.size())
        {
          writeLog_("Custom retention time list must have as many elements as there are input files!");
          printUsage_();
          return ILLEGAL_PARAMETERS;
        }
      }

      //ms level
      bool user_ms_level = getFlag_("raw:user_ms_level");

      MSExperiment<> out;
      out.reserve(file_list.size());
      UInt rt_auto = 0;
      UInt native_id = 0;
      std::vector<MSChromatogram<ChromatogramPeak> > all_chromatograms;
      for (Size i = 0; i < file_list.size(); ++i)
      {
        String filename = file_list[i];

        //load file
        MSExperiment<> in;
        fh.loadExperiment(filename, in, force_type, log_type_);
        if (in.empty() && in.getChromatograms().empty())
        {
          writeLog_(String("Warning: Empty file '") + filename + "'!");
          continue;
        }
        out.reserve(out.size() + in.size());

        //warn if custom RT and more than one scan in input file
        if (rt_custom && in.size() > 1)
        {
          writeLog_(String("Warning: More than one scan in file '") + filename + "'! All scans will have the same retention time!");
        }

        for (MSExperiment<>::const_iterator it2 = in.begin(); it2 != in.end(); ++it2)
        {
          //handle rt
          Real rt_final = it2->getRT();
          if (rt_auto_number)
          {
            rt_final = ++rt_auto;
          }
          else if (rt_custom)
          {
            rt_final = custom_rts[i];
          }
          else if (rt_filename)
          {
            if (!filename.hasSubstring("rt"))
            {
              writeLog_(String("Warning: cannot guess retention time from filename as it does not contain 'rt'"));
            }
            for (Size i = 0; i < filename.size(); ++i)
            {
              if (filename[i] == 'r' && ++i != filename.size() && filename[i] == 't' && ++i != filename.size() && isdigit(filename[i]))
              {
                String rt;
                while (i != filename.size() && (filename[i] == '.' || isdigit(filename[i])))
                {
                  rt += filename[i++];
                }
                if (rt.size() > 0)
                {
                  // remove dot from rt3892.98.dta
                  //                          ^
                  if (rt[rt.size() - 1] == '.')
                  {
                    // remove last character
                    rt.erase(rt.end() - 1);
                  }
                }
                try
                {
                  float tmp = rt.toFloat();
                  rt_final = tmp;
                }
                catch (Exception::ConversionError)
                {
                  writeLog_(String("Warning: cannot convert the found retention time in a value '" + rt + "'."));
                }
              }
            }
          }

          // none of the rt methods were successful
          if (rt_final == -1)
          {
            writeLog_(String("Warning: No valid retention time for output scan '") + rt_auto + "' from file '" + filename + "'");
          }

          out.addSpectrum(*it2);
          out.getSpectra().back().setRT(rt_final);
          out.getSpectra().back().setNativeID(native_id);

          if (user_ms_level)
          {
            out.getSpectra().back().setMSLevel((int)getIntOption_("raw:ms_level"));
          }
          ++native_id;
        }

        // if we had only one spectrum, we can annotate it directly, for more spectra, we just name the source file leaving the spectra unannotated (to avoid a long and redundant list of sourceFiles)
        if (in.size() == 1)
        {
          out.getSpectra().back().setSourceFile(in.getSourceFiles()[0]);
          in.getSourceFiles().clear();   // delete source file annotated from source file (its in the spectrum anyways)
        }
        // copy experimental settings from first file
        if (i == 0)
        {
          out.ExperimentalSettings::operator=(in);
        }
        else // otherwise append
        {
          out.getSourceFiles().insert(out.getSourceFiles().end(), in.getSourceFiles().begin(), in.getSourceFiles().end()); // could be emtpty if spectrum was annotated above, but that's ok then
        }

        // also add the chromatograms
        for (std::vector<MSChromatogram<ChromatogramPeak> >::const_iterator it2 = in.getChromatograms().begin(); it2 != in.getChromatograms().end(); ++it2)
        {
          all_chromatograms.push_back(*it2);
        }

      }
      // set the chromatograms
      out.setChromatograms(all_chromatograms);

      //-------------------------------------------------------------
      // writing output
      //-------------------------------------------------------------

      //annotate output with data processing info
      addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));

      MzMLFile f;
      f.setLogType(log_type_);
      f.store(out_file, out);

    }

    return EXECUTION_OK;
  }
Beispiel #5
0
  ExitCodes main_(int, const char**)
  {

    //-------------------------------------------------------------
    // parameter handling
    //-------------------------------------------------------------
    // file list
    StringList file_list = getStringList_("in");

    // file type
    FileHandler file_handler;
    FileTypes::Type force_type;
    if (getStringOption_("in_type").size() > 0)
    {
      force_type = FileTypes::nameToType(getStringOption_("in_type"));
    }
    else
    {
      force_type = file_handler.getType(file_list[0]);
    }

    // output file names and types
    String out_file = getStringOption_("out");

    bool annotate_file_origin =  getFlag_("annotate_file_origin");
    rt_gap_ = getDoubleOption_("rt_concat:gap");
    vector<String> trafo_out = getStringList_("rt_concat:trafo_out");
    if (trafo_out.empty())
    {
      // resize now so we don't have to worry about indexing out of bounds:
      trafo_out.resize(file_list.size());
    }
    else if (trafo_out.size() != file_list.size())
    {
      writeLog_("Error: Number of transformation output files must equal the number of input files (parameters 'rt_concat:trafo_out'/'in')!");
      return ILLEGAL_PARAMETERS;
    }

    //-------------------------------------------------------------
    // calculations
    //-------------------------------------------------------------

    if (force_type == FileTypes::FEATUREXML)
    {
      FeatureMap out;
      FeatureXMLFile fh;
      for (Size i = 0; i < file_list.size(); ++i)
      {
        FeatureMap map;
        fh.load(file_list[i], map);

        if (annotate_file_origin)
        {
          for (FeatureMap::iterator it = map.begin(); it != map.end(); ++it)
          {
            it->setMetaValue("file_origin", DataValue(file_list[i]));
          }
        }

        if (rt_gap_ > 0.0) // concatenate in RT
        {
          adjustRetentionTimes_(map, trafo_out[i], i == 0);
        }

        out += map;
      }

      //-------------------------------------------------------------
      // writing output
      //-------------------------------------------------------------

      // annotate output with data processing info
      addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));

      fh.store(out_file, out);
    }

    else if (force_type == FileTypes::CONSENSUSXML)
    {
      ConsensusMap out;
      ConsensusXMLFile fh;
      fh.load(file_list[0], out);
      // skip first file
      for (Size i = 1; i < file_list.size(); ++i)
      {
        ConsensusMap map;
        fh.load(file_list[i], map);

        if (annotate_file_origin)
        {
          for (ConsensusMap::iterator it = map.begin(); it != map.end(); ++it)
          {
            it->setMetaValue("file_origin", DataValue(file_list[i]));
          }
        }

        if (rt_gap_ > 0.0) // concatenate in RT
        {
          adjustRetentionTimes_(map, trafo_out[i], i == 0);
        }

        out += map;
      }

      //-------------------------------------------------------------
      // writing output
      //-------------------------------------------------------------

      // annotate output with data processing info
      addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));

      fh.store(out_file, out);
    }

    else if (force_type == FileTypes::TRAML)
    {
      TargetedExperiment out;
      TraMLFile fh;
      for (Size i = 0; i < file_list.size(); ++i)
      {
        TargetedExperiment map;
        fh.load(file_list[i], map);
        out += map;
      }

      //-------------------------------------------------------------
      // writing output
      //-------------------------------------------------------------

      // annotate output with data processing info
      Software software;
      software.setName("FileMerger");
      software.setVersion(VersionInfo::getVersion());
      out.addSoftware(software);

      fh.store(out_file, out);
    }
    else // raw data input (e.g. mzML)
    {
      // RT
      bool rt_auto_number = getFlag_("raw:rt_auto");
      bool rt_filename = getFlag_("raw:rt_filename");
      bool rt_custom = false;
      DoubleList custom_rts = getDoubleList_("raw:rt_custom");
      if (!custom_rts.empty())
      {
        rt_custom = true;
        if (custom_rts.size() != file_list.size())
        {
          writeLog_("Custom retention time list (parameter 'raw:rt_custom') must have as many elements as there are input files (parameter 'in')!");
          return ILLEGAL_PARAMETERS;
        }
      }

      // MS level
      Int ms_level = getIntOption_("raw:ms_level");

      MSExperiment<> out;
      UInt rt_auto = 0;
      UInt native_id = 0;
      for (Size i = 0; i < file_list.size(); ++i)
      {
        String filename = file_list[i];

        // load file
        force_type = file_handler.getType(file_list[i]);
        MSExperiment<> in;
        file_handler.loadExperiment(filename, in, force_type, log_type_);

        if (in.empty() && in.getChromatograms().empty())
        {
          writeLog_(String("Warning: Empty file '") + filename + "'!");
          continue;
        }
        out.reserve(out.size() + in.size());

        // warn if custom RT and more than one scan in input file
        if (rt_custom && in.size() > 1)
        {
          writeLog_(String("Warning: More than one scan in file '") + filename + "'! All scans will have the same retention time!");
        }

        // handle special raw data options:
        for (MSExperiment<>::iterator spec_it = in.begin();
             spec_it != in.end(); ++spec_it)
        {
          float rt_final = spec_it->getRT();
          if (rt_auto_number)
          {
            rt_final = ++rt_auto;
          }
          else if (rt_custom)
          {
            rt_final = custom_rts[i];
          }
          else if (rt_filename)
          {
            static const boost::regex re("rt(\\d+(\\.\\d+)?)");
            boost::smatch match;
            bool found = boost::regex_search(filename, match, re);
            if (found)
            {
              rt_final = String(match[1]).toFloat();
            }
            else
            {
              writeLog_("Warning: could not extract retention time from filename '" + filename + "'");
            }
          }

          // none of the rt methods were successful
          if (rt_final < 0)
          {
            writeLog_(String("Warning: No valid retention time for output scan '") + rt_auto + "' from file '" + filename + "'");
          }

          spec_it->setRT(rt_final);
          spec_it->setNativeID("spectrum=" + String(native_id));
          if (ms_level > 0)
          {
            spec_it->setMSLevel(ms_level);
          }
          ++native_id;
        }

        // if we have only one spectrum, we can annotate it directly, for more spectra, we just name the source file leaving the spectra unannotated (to avoid a long and redundant list of sourceFiles)
        if (in.size() == 1)
        {
          in[0].setSourceFile(in.getSourceFiles()[0]);
          in.getSourceFiles().clear(); // delete source file annotated from source file (it's in the spectrum anyways)
        }

        if (rt_gap_ > 0.0) // concatenate in RT
        {
          adjustRetentionTimes_(in, trafo_out[i], i == 0);
        }

        // add spectra to output
        for (MSExperiment<>::const_iterator spec_it = in.begin();
             spec_it != in.end(); ++spec_it)
        {
          out.addSpectrum(*spec_it);
        }
        // also add the chromatograms
        for (vector<MSChromatogram<ChromatogramPeak> >::const_iterator
               chrom_it = in.getChromatograms().begin(); chrom_it != 
               in.getChromatograms().end(); ++chrom_it)
        {
          out.addChromatogram(*chrom_it);
        }

        // copy experimental settings from first file
        if (i == 0)
        {
          out.ExperimentalSettings::operator=(in);
        }
        else // otherwise append
        {
          out.getSourceFiles().insert(out.getSourceFiles().end(), in.getSourceFiles().begin(), in.getSourceFiles().end()); // could be emtpty if spectrum was annotated above, but that's ok then
        }
      }

      //-------------------------------------------------------------
      // writing output
      //-------------------------------------------------------------

      // annotate output with data processing info
      addDataProcessing_(out, getProcessingInfo_(DataProcessing::FORMAT_CONVERSION));

      MzMLFile f;
      f.setLogType(log_type_);
      f.store(out_file, out);
    }

    return EXECUTION_OK;
  }