ComplementMarker.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2020.
//
// This software is released under a three-clause BSD license:
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//    notice, this list of conditions and the following disclaimer.
//  * Redistributions in binary form must reproduce the above copyright
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//    may be used to endorse or promote products derived from this software
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// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: $
// --------------------------------------------------------------------------
//
#pragma once
 
#include <OpenMS/FILTERING/TRANSFORMERS/PeakMarker.h>
 
#include <map>
#include <cmath>
 
namespace OpenMS
{
  class OPENMS_DLLAPI ComplementMarker :
    public PeakMarker
  {
public:
 
    // @name Constructors and Destructors
    ComplementMarker();
 
    ComplementMarker(const ComplementMarker & source);
 
    ~ComplementMarker() override;
 
    // @name Operators
    ComplementMarker & operator=(const ComplementMarker & source);
 
    // @name Accessors
    static PeakMarker * create() { return new ComplementMarker(); }
 
    template <typename SpectrumType>
    void apply(std::map<double, bool> marked, SpectrumType & spectrum)
    {
      if (spectrum.size() < 2)
      {
        return;
      }
 
      // how often a peak needs to be marked to be returned
      double marks = (double)param_.getValue("marks");
      double parentmass = 0.0;
      if (!spectrum.getPrecursors().empty()) parentmass = spectrum.getPrecursors()[0].getMZ();
      double tolerance = (double)param_.getValue("tolerance");
      std::map<double, int> matching_b_y_ions;
 
      spectrum.sortByPosition();
 
      SignedSize j = spectrum.size() - 1;
      for (Size i = 0; i < spectrum.size(); ++i)
      {
        while (j >= 0 && spectrum[j].getPosition()[0] > (parentmass - spectrum[i].getPosition()[0]) + tolerance)
        {
          j--;
        }
 
        // just takes the first matching ion; todo take all
        if (j >= 0 && std::fabs(spectrum[i].getPosition()[0] + spectrum[j].getPosition()[0] - parentmass) < tolerance)
        {
          matching_b_y_ions[spectrum[i].getPosition()[0]]++;
          matching_b_y_ions[spectrum[j].getPosition()[0]]++;
          j--;
        }
      }
 
      for (std::map<double, int>::const_iterator cmit = matching_b_y_ions.begin(); cmit != matching_b_y_ions.end(); ++cmit)
      {
        if (cmit->second >= marks)
        {
          marked.insert(std::pair<double, bool>(cmit->first, true));
        }
      }
    }
 
    static const String getProductName()
    {
      return "ComplementMarker";
    }
 
 
  };
 
}