libopenms-dev 1.11.1-5 / usr / include / OpenMS / FORMAT / XMassFile.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
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// $Maintainer: Guillaume Belz$
// $Authors: Guillaume Belz$
// --------------------------------------------------------------------------

#ifndef OPENMS_FORMAT_XMASSFILE_H
#define OPENMS_FORMAT_XMASSFILE_H

#include <OpenMS/FORMAT/HANDLERS/AcqusHandler.h>
#include <OpenMS/FORMAT/HANDLERS/FidHandler.h>
#include <OpenMS/CONCEPT/ProgressLogger.h>
#include <OpenMS/KERNEL/MSExperiment.h>

namespace OpenMS
{
  /**
      @brief File adapter for 'XMass Analysis (fid)' files.

      XMass Analysis files is native format for Bruker spectrometer Flex Series.<br />
      Each spectrum are saved in one directory. Each directory contains several files.
      We use 2 files for import in OpenMS :<br />
      <b>acqus</b> : contains meta data about calibration (conversion for time to mz ratio),
      instrument specification and acquisition method.<br />
      <b>fid</b> : contains intensity array. Intensity for each point are coded in 4 bytes integer.

      @note MZ ratio are calculed with forumla based on article :<br />
  <i>A database application for pre-processing, storage and comparison of mass spectra
  derived from patients and controls</i><br />
  <b>Mark K Titulaer, Ivar Siccama, Lennard J Dekker, Angelique LCT van Rijswijk,
  Ron MA Heeren, Peter A Sillevis Smitt, and Theo M Luider</b><br />
  BMC Bioinformatics. 2006; 7: 403<br />
  http://www.pubmedcentral.nih.gov/picrender.fcgi?artid=1594579&blobtype=pdf<br />

  @ingroup FileIO
*/

  class OPENMS_DLLAPI XMassFile :
    public ProgressLogger
  {
public:
    /// Default constructor
    XMassFile();
    /// Destructor
    virtual ~XMassFile();

    /**
        @brief Loads a spectrum from a XMass file.

@param filename Name of the XMass file which should be loaded.
@param spectrum Spectrum in which the data loaded from the file should be stored.

        @exception Exception::FileNotFound is thrown if the file could not be read
    */
    template <class PeakType>
    void load(const String & filename, MSSpectrum<PeakType> & spectrum)
    {
      Internal::AcqusHandler acqus(filename.prefix(filename.length() - 3) + String("acqus"));

      Internal::FidHandler fid(filename);
      if (!fid)
      {
        throw Exception::FileNotFound(__FILE__, __LINE__, __PRETTY_FUNCTION__, filename);
      }

      //  Delete old spectrum
      spectrum.clear(true);

      //temporary variables
      PeakType p;

      while (spectrum.size() < acqus.getSize())
      {
        //fill peak
        p.setPosition((typename PeakType::PositionType)acqus.getPosition(fid.getIndex()));
        p.setIntensity((typename PeakType::IntensityType)fid.getIntensity());
        spectrum.push_back(p);
      }
      fid.close();

      // import metadata
      spectrum.setRT(0.0);
      spectrum.setMSLevel(1);
      spectrum.setName("Xmass analysis file " + acqus.getParam("$ID_raw"));
      spectrum.setType(SpectrumSettings::RAWDATA);
      spectrum.setNativeID("spectrum=xsd:" + acqus.getParam("$ID_raw").remove('<').remove('>'));
      spectrum.setComment("no comment");

      InstrumentSettings instrument_settings;
      instrument_settings.setScanMode(InstrumentSettings::MASSSPECTRUM);
      instrument_settings.setZoomScan(false);

      if (acqus.getParam(".IONIZATION MODE") == "LD+")
      {
        instrument_settings.setPolarity(IonSource::POSITIVE);
      }
      else if (acqus.getParam(".IONIZATION MODE") == "LD-")
      {
        instrument_settings.setPolarity(IonSource::NEGATIVE);
      }
      else
      {
        instrument_settings.setPolarity(IonSource::POLNULL);
      }
      spectrum.setInstrumentSettings(instrument_settings);

      AcquisitionInfo acquisition_info;
      acquisition_info.setMethodOfCombination("Sum of " + acqus.getParam("$NoSHOTS") + " raw spectrum");
      spectrum.setAcquisitionInfo(acquisition_info);

      SourceFile source_file;
      source_file.setNameOfFile("fid");
      source_file.setPathToFile(filename.prefix(filename.length() - 3));
      source_file.setFileSize(4.0 * acqus.getSize() / 1024 / 1024);   // 4 bytes / point
      source_file.setFileType("Xmass analysis file (fid)");
      spectrum.setSourceFile(source_file);

      DataProcessing data_processing;
      Software software;
      software.setName("FlexControl");
      String fc_ver = acqus.getParam("$FCVer");   // FlexControlVersion
      if (fc_ver.hasPrefix("<flexControl "))
      {
        fc_ver = fc_ver.suffix(' ');
      }
      if (fc_ver.hasSuffix(">"))
      {
        fc_ver = fc_ver.prefix('>');
      }
      software.setVersion(fc_ver);
      software.setMetaValue("Acquisition method", DataValue(acqus.getParam("$ACQMETH").remove('<').remove('>')));
      data_processing.setSoftware(software);
      std::set<DataProcessing::ProcessingAction> actions;
      actions.insert(DataProcessing::SMOOTHING);
      actions.insert(DataProcessing::BASELINE_REDUCTION);
      actions.insert(DataProcessing::CALIBRATION);
      data_processing.setProcessingActions(actions);
      data_processing.setCompletionTime(DateTime::now());

      std::vector<DataProcessing> data_processing_vector;
      data_processing_vector.push_back(data_processing);
      spectrum.setDataProcessing(data_processing_vector);
    }

    /**
        @brief Import settings from a XMass file.

@param filename File from which the experimental settings should be loaded.
@param exp MSExperiment where the experimental settings will be stored.

@exception Exception::FileNotFound is thrown if the file could not be opened.
    */
    template <class PeakType>
    void importExperimentalSettings(const String & filename, MSExperiment<PeakType> & exp)
    {
      Internal::AcqusHandler acqus(filename.prefix(filename.length() - 3) + String("acqus"));

      ExperimentalSettings & experimental_settings = exp.getExperimentalSettings();

      Instrument & instrument = experimental_settings.getInstrument();
      instrument.setName(acqus.getParam("SPECTROMETER/DATASYSTEM"));
      instrument.setVendor(acqus.getParam("ORIGIN"));
      instrument.setModel(acqus.getParam("$InstrID").remove('<').remove('>'));

      std::vector<IonSource> & ionSourceList = instrument.getIonSources();
      ionSourceList.clear();
      ionSourceList.resize(1);
      if (acqus.getParam(".INLET") == "DIRECT")
      {
        ionSourceList[0].setInletType(IonSource::DIRECT);
      }
      else
      {
        ionSourceList[0].setInletType(IonSource::INLETNULL);
        ionSourceList[0].setIonizationMethod(IonSource::MALDI);
      }
      if (acqus.getParam(".IONIZATION MODE") == "LD+")
      {
        ionSourceList[0].setPolarity(IonSource::POSITIVE);
      }
      else if (acqus.getParam(".IONIZATION MODE") == "LD-")
      {
        ionSourceList[0].setPolarity(IonSource::NEGATIVE);
      }
      else
      {
        ionSourceList[0].setPolarity(IonSource::POLNULL);
      }
      ionSourceList[0].setMetaValue("MALDI target reference", DataValue(acqus.getParam("$TgIDS").remove('<').remove('>')));
      ionSourceList[0].setOrder(0);

      std::vector<MassAnalyzer> & massAnalyzerList = instrument.getMassAnalyzers();
      massAnalyzerList.clear();
      massAnalyzerList.resize(1);
      if (acqus.getParam(".SPECTROMETER TYPE") == "TOF")
      {
        massAnalyzerList[0].setType(MassAnalyzer::TOF);
      }
      else
      {
        massAnalyzerList[0].setType(MassAnalyzer::ANALYZERNULL);
      }

      DateTime date;
      date.set(acqus.getParam("$AQ_DATE").remove('<').remove('>'));
      experimental_settings.setDateTime(date);
    }

    /**
        @brief Stores a spectrum in a XMass file (not avaible)

        @exception Exception::FileNotWritable is thrown
    */
    template <typename SpectrumType>
    void store(const String & /*filename*/, const SpectrumType & /*spectrum*/)
    {
      throw Exception::NotImplemented(__FILE__, __LINE__, __PRETTY_FUNCTION__);
    }

  };
} // namespace OpenMS

#endif // OPENMS_FORMAT_XMASSFILE_H