IDDecoyProbability.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 2002-2023.
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// $Maintainer: Timo Sachsenberg$
// $Authors: Andreas Bertsch$
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/METADATA/PeptideIdentification.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/MATH/STATISTICS/GammaDistributionFitter.h>
#include <OpenMS/MATH/STATISTICS/GaussFitter.h>
 
#include <vector>
 
namespace OpenMS
{
  class OPENMS_DLLAPI IDDecoyProbability :
    public DefaultParamHandler
  {
public:
 
    IDDecoyProbability();
 
    IDDecoyProbability(const IDDecoyProbability & rhs);
 
    ~IDDecoyProbability() override;
 
    IDDecoyProbability & operator=(const IDDecoyProbability & rhs);
 
    void apply(std::vector<PeptideIdentification> & prob_ids,
               const std::vector<PeptideIdentification> & fwd_ids,
               const std::vector<PeptideIdentification> & rev_ids);
 
    void apply(std::vector<PeptideIdentification> & ids);
 
protected:
 
    struct Transformation_
    {
      Transformation_() :
        max_intensity(0),
        diff_score(0),
        min_score(0),
        max_score(0),
        max_intensity_bin(0)
      {
      }
 
      Transformation_(const Transformation_ & rhs) :
        max_intensity(rhs.max_intensity),
        diff_score(rhs.diff_score),
        min_score(rhs.min_score),
        max_score(rhs.max_score),
        max_intensity_bin(rhs.max_intensity_bin)
      {
      }
 
      Transformation_ & operator=(const Transformation_ & rhs)
      {
        if (this != &rhs)
        {
          max_intensity = rhs.max_intensity;
          diff_score = rhs.diff_score;
          min_score = rhs.min_score;
          max_score = rhs.max_score;
          max_intensity_bin = rhs.max_intensity_bin;
        }
        return *this;
      }
 
      double max_intensity;
      double diff_score;
      double min_score;
      double max_score;
      Size max_intensity_bin;
    };
 
    // normalizes histograms
    void normalizeBins_(const std::vector<double> & scores, std::vector<double> & binned, Transformation_ & trafo);
 
    // returns the probability of given score with the transformations of reverse and forward searches and the results of the fits
    double getProbability_(const Math::GammaDistributionFitter::GammaDistributionFitResult & result_gamma,
                               const Transformation_ & gamma_trafo,
                               const Math::GaussFitter::GaussFitResult & result_gauss,
                               const Transformation_ & gauss_trafo,
                               double score);
 
 
    void generateDistributionImage_(const std::vector<double> & ids, const String & formula, const String & filename);
 
    void generateDistributionImage_(const std::vector<double> & all_ids, const Transformation_ & all_trans, const String & fwd_formula, const String & rev_formula, const String & filename);
 
 
    void apply_(std::vector<PeptideIdentification> & ids, const std::vector<double> & rev_scores, const std::vector<double> & fwd_scores, const std::vector<double> & all_scores);
 
  };
 
} // namespace OpenMS