SpectraSTSimilarityScore.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
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//    may be used to endorse or promote products derived from this software
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: David Wojnar $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/COMPARISON/SPECTRA/PeakSpectrumCompareFunctor.h>
#include <OpenMS/COMPARISON/SPECTRA/BinnedSpectrum.h>
 
namespace OpenMS
{
 
  class OPENMS_DLLAPI SpectraSTSimilarityScore :
    public PeakSpectrumCompareFunctor
  {
public:
 
    // @name Constructors and Destructors
    // @{
    SpectraSTSimilarityScore();
 
    SpectraSTSimilarityScore(const SpectraSTSimilarityScore & source);
 
    ~SpectraSTSimilarityScore() override;
    // @}
 
    SpectraSTSimilarityScore & operator=(const SpectraSTSimilarityScore & source);
 
    double operator()(const PeakSpectrum & spec1, const PeakSpectrum & spec2) const override;
    double operator()(const BinnedSpectrum & bin1, const BinnedSpectrum & bin2)   const;
    double operator()(const PeakSpectrum & spec) const override;
 
    bool preprocess(PeakSpectrum & spec, float remove_peak_intensity_threshold = 2.01, UInt cut_peaks_below = 1000, Size min_peak_number = 5, Size max_peak_number = 150);
 
 
    BinnedSpectrum transform(const PeakSpectrum & spec);
 
    double dot_bias(const BinnedSpectrum & bin1, const BinnedSpectrum & bin2, double dot_product = -1) const;
 
    double delta_D(double top_hit, double runner_up);
 
    double compute_F(double dot_product, double delta_D, double dot_bias);
 
 
 
    static PeakSpectrumCompareFunctor * create() { return new SpectraSTSimilarityScore(); }
 
    static const String getProductName()
    {
      return "SpectraSTSimilarityScore";
    }
 
protected:
 
 
  };
 
}