XMassFile.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2023.
//
// This software is released under a three-clause BSD license:
//  * Redistributions of source code must retain the above copyright
//    notice, this list of conditions and the following disclaimer.
//  * Redistributions in binary form must reproduce the above copyright
//    notice, this list of conditions and the following disclaimer in the
//    documentation and/or other materials provided with the distribution.
//  * Neither the name of any author or any participating institution
//    may be used to endorse or promote products derived from this software
//    without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Guillaume Belz $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/KERNEL/StandardTypes.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
{
  class OPENMS_DLLAPI XMassFile :
    public ProgressLogger
  {
public:
    XMassFile();
    ~XMassFile() override;
 
    void load(const String & filename, MSSpectrum & spectrum)
    {
      Internal::AcqusHandler acqus(filename.prefix(filename.length() - 3) + String("acqus"));
 
      Internal::FidHandler fid(filename);
      if (!fid)
      {
        throw Exception::FileNotFound(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, filename);
      }
 
      //  Delete old spectrum
      spectrum.clear(true);
 
      //temporary variables
      Peak1D p;
 
      while (spectrum.size() < acqus.getSize())
      {
        //fill peak
        p.setPosition((Peak1D::PositionType)acqus.getPosition(fid.getIndex()));
        p.setIntensity((Peak1D::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("$ID_raw"));
      spectrum.setType(SpectrumSettings::PROFILE);
      spectrum.setNativeID("spectrum=xsd:" + acqus.getParam("$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< boost::shared_ptr< DataProcessing> > data_processing_vector;
      data_processing_vector.push_back( boost::shared_ptr< DataProcessing>(new DataProcessing(data_processing)) );
      spectrum.setDataProcessing(data_processing_vector);
    }
 
    void importExperimentalSettings(const String & filename, PeakMap & 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);
    }
 
    void store(const String & /*filename*/, const MSSpectrum & /*spectrum*/)
    {
      throw Exception::NotImplemented(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION);
    }
 
  };
} // namespace OpenMS