libopenms-dev 1.11.1-3 / usr / include / OpenMS / FORMAT / MsInspectFile.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2013.
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// $Maintainer: Chris Bielow $
// $Authors: Chris Bielow $
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#ifndef OPENMS_FORMAT_MSINSPECTFILE_H
#define OPENMS_FORMAT_MSINSPECTFILE_H

#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/CONCEPT/Exception.h>
#include <OpenMS/CONCEPT/LogStream.h>
#include <OpenMS/KERNEL/Feature.h>
#include <OpenMS/FORMAT/TextFile.h>

#include <fstream>
#include <vector>

namespace OpenMS
{
  /**
      @brief File adapter for MsInspect files.

  Lines with "#" are comments and are ignored.

  The first non-comment line is the header and contains the column names:<br>
  scan	time	mz	accurateMZ	mass	intensity	charge	chargeStates	kl	background	median	peaks	scanFirst	scanLast	scanCount	totalIntensity	sumSquaresDist	description

  Every subsequent line is a feature.

  @ingroup FileIO
*/
  class OPENMS_DLLAPI MsInspectFile
  {
public:
    /// Default constructor
    MsInspectFile();
    /// Destructor
    virtual ~MsInspectFile();

    /**
              @brief Loads a MsInspect file into a featureXML.

              The content of the file is stored in @p features.

              @exception Exception::FileNotFound is thrown if the file could not be opened
              @exception Exception::ParseError is thrown if an error occurs during parsing
    */
    template <typename FeatureMapType>
    void load(const String & filename, FeatureMapType & feature_map)
    {
      // load input
      TextFile input(filename);

      // reset map
      FeatureMapType fmap;
      feature_map = fmap;

      bool first_line = true;
      for (Size i = 0; i < input.size(); ++i)
      {
        String line = input[i];

        //ignore comment lines
        if (line.empty() || line[0] == '#') continue;

        //skip leader line
        if (first_line)
        {
          first_line = false;
          continue;
        }

        //split lines: scan\ttime\tmz\taccurateMZ\tmass\tintensity\tcharge\tchargeStates\tkl\tbackground\tmedian\tpeaks\tscanFirst\tscanLast\tscanCount\ttotalIntensity\tsumSquaresDist\tdescription
        std::vector<String> parts;
        line.split('\t', parts);

        if (parts.size() < 18)
        {
          throw Exception::ParseError(__FILE__, __LINE__, __PRETTY_FUNCTION__, "", String("Failed to convert line ")  + String(i + 1) + ". Not enough columns (expected 18 or more, got " + String(parts.size()) + ")");
        }

        //create feature
        Feature f;
        Size column_to_convert = 0;
        try
        {
          column_to_convert = 1;
          f.setRT(parts[1].toDouble());
          column_to_convert = 2;
          f.setMZ(parts[2].toDouble());
          column_to_convert = 5;
          f.setIntensity(parts[5].toDouble());
          column_to_convert = 6;
          f.setCharge(parts[6].toInt());
          column_to_convert = 8;
          f.setOverallQuality(parts[8].toDouble());

          column_to_convert = 3;
          f.setMetaValue("accurateMZ", parts[3]);
          column_to_convert = 4;
          f.setMetaValue("mass", parts[4].toDouble());
          column_to_convert = 7;
          f.setMetaValue("chargeStates", parts[7].toInt());
          column_to_convert = 9;
          f.setMetaValue("background", parts[9].toDouble());
          column_to_convert = 10;
          f.setMetaValue("median", parts[10].toDouble());
          column_to_convert = 11;
          f.setMetaValue("peaks", parts[11].toInt());
          column_to_convert = 12;
          f.setMetaValue("scanFirst", parts[12].toInt());
          column_to_convert = 13;
          f.setMetaValue("scanLast", parts[13].toInt());
          column_to_convert = 14;
          f.setMetaValue("scanCount", parts[14].toInt());
          column_to_convert = 15;
          f.setMetaValue("totalIntensity", parts[15].toDouble());
          column_to_convert = 16;
          f.setMetaValue("sumSquaresDist", parts[16].toDouble());
        }
        catch (Exception::BaseException /*&e*/)
        {
          throw Exception::ParseError(__FILE__, __LINE__, __PRETTY_FUNCTION__, "", String("Failed to convert value in column ") + String(column_to_convert + 1) + " into a number (line '" + (i + 1) + ")");
        }
        f.setMetaValue("description", parts[17]);
        feature_map.push_back(f);
      }

    }

    /**
      @brief Stores a featureXML as a MsInspect file.

      NOT IMPLEMENTED

              @exception Exception::UnableToCreateFile is thrown if the file could not be created
    */
    template <typename SpectrumType>
    void store(const String & filename, const SpectrumType & spectrum) const
    {
      std::cerr << "Store() for MsInspectFile not implemented. Filename was: " << filename << ", spec of size " << spectrum.size() << "\n";
      throw Exception::NotImplemented(__FILE__, __LINE__, __PRETTY_FUNCTION__);
    }

  };
} // namespace OpenMS

#endif // OPENMS_FORMAT_MSINSPECTFILE_H