ComplementFilter.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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//    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/FilterFunctor.h>
 
#include <map>
#include <cmath>
 
namespace OpenMS
{
  class OPENMS_DLLAPI ComplementFilter :
    public FilterFunctor
  {
public:
 
    // @name Constructors and Destructors
    ComplementFilter();
 
    ComplementFilter(const ComplementFilter & source);
 
    ~ComplementFilter() override;
 
    // @name Operators
    ComplementFilter & operator=(const ComplementFilter & source);
 
    // @name Accessors
    static FilterFunctor * create() { return new ComplementFilter(); }
 
    template <typename SpectrumType>
    double apply(SpectrumType & spectrum)
    {
      if (spectrum.size() < 2)
      {
        return 0;
      }
      double tolerance = (double)param_.getValue("tolerance");
      double parentmass = 0.0;
      if (!spectrum.getPrecursors().empty()) parentmass = spectrum.getPrecursors()[0].getMZ();
      double result(0);
 
      spectrum.sortByPosition();
 
      Size j = spectrum.size() - 1;
      for (Size i = 0; i < spectrum.size() && i <= j; /*++i*/)
      {
        double sum = spectrum[i].getPosition()[0] + spectrum[j].getPosition()[0];
 
        if (std::fabs(sum - parentmass) < tolerance)
        {
          result += spectrum[i].getIntensity() + spectrum[j].getIntensity();
        }
 
        if (sum < parentmass)
        {
          ++i;
        }
        else
        {
          if (sum > parentmass)
          {
            --j;
          }
        }
      }
 
      return result;
    }
 
    static const String getProductName()
    {
      return "ComplementFilter";
    }
 
 
  };
}