SpecArrayFile.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:
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//  * 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.
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//    may be used to endorse or promote products derived from this software
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// For a full list of authors, refer to the file AUTHORS.
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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// --------------------------------------------------------------------------
// $Maintainer: Chris Bielow $
// $Authors: Chris Bielow $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/CONCEPT/Exception.h>
#include <OpenMS/KERNEL/Feature.h>
#include <OpenMS/FORMAT/TextFile.h>
 
#include <fstream>
#include <vector>
 
namespace OpenMS
{
  class OPENMS_DLLAPI SpecArrayFile
  {
public:
    SpecArrayFile();
    virtual ~SpecArrayFile();
 
    template <typename FeatureMapType>
    void load(const String& filename, FeatureMapType& feature_map)
    {
      // load input
      TextFile input(filename, false);
 
      // reset map
      FeatureMapType fmap;
      feature_map = fmap;
 
      TextFile::ConstIterator it = input.begin();
      if (it == input.end()) return; // no data to load
 
      // skip header line
      ++it;
      // process content
      for (; it != input.end(); ++it)
      {
        String line = *it;
 
        std::vector<String> parts;
        line.split('\t', parts);
 
        if (parts.size() < 5)
        {
          throw Exception::ParseError(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, "", String("Failed to convert line")  + String((it - input.begin()) + 1) + "not enough columns (expected 5 or more, got " + String(parts.size()) + ")");
        }
 
        Feature f;
        try
        {
          f.setMZ(parts[0].toDouble());
          f.setRT(parts[1].toDouble() * 60.0);
          f.setMetaValue("s/n", parts[2].toDouble());
          f.setCharge(parts[3].toInt());
          f.setIntensity(parts[4].toDouble());
        }
        catch ( Exception::BaseException& )
        {
          throw Exception::ParseError(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, "", String("Failed to convert value into a number (line '") + String((it - input.begin()) + 1) + ")");
        }
        feature_map.push_back(f);
      }
    }
 
    template <typename SpectrumType>
    void store(const String& filename, const SpectrumType& spectrum) const
    {
      std::cerr << "Store() for SpecArrayFile not implemented. Filename was: " << filename << ", spec of size " << spectrum.size() << "\n";
      throw Exception::NotImplemented(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION);
    }
 
  };
} // namespace OpenMS