AScore.h

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// Copyright (c) 2002-2023, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Petra Gutenbrunner $
// $Authors: David Wojnar, Timo Sachsenberg, Petra Gutenbrunner $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/KERNEL/MSSpectrum.h>
#include <OpenMS/ANALYSIS/RNPXL/PScore.h>
 
#include <limits>
#include <vector>
 
namespace OpenMS
{
  class PeptideHit;
  class AASequence;
  
  class ProbablePhosphoSites
  {
  public:
 
    Size first;
    Size second;
    Size seq_1; 
    Size seq_2; 
    Size peak_depth; 
    Size AScore;
  };
  
  class OPENMS_DLLAPI AScore: public DefaultParamHandler
  {
    friend struct PScore;
    
  public:
    AScore();
 
    ~AScore() override;
 
    PeptideHit compute(const PeptideHit& hit, PeakSpectrum& real_spectrum);
 
  protected:
    int compareMZ_(double mz1, double mz2) const;
    
    template <class InputIterator1, class InputIterator2, class OutputIterator>
    OutputIterator getSpectrumDifference_(InputIterator1 first1, InputIterator1 last1,
      InputIterator2 first2, InputIterator2 last2, OutputIterator result) const
    {
      while (first1 != last1 && first2 != last2)
      {
        double mz1 = first1->getMZ();
        double mz2 = first2->getMZ();
        int val = compareMZ_(mz1, mz2);
        
        if (val == -1)
        { 
          *result = *first1; 
          ++result; 
          ++first1; 
        }
        else if (val == 1)
        {
          ++first2;
        }
        else // check if more ions are within the same tolerance. If so, these can not be site determining ions
        {
          //check mz2 until no match
          ++first2;
          if (first2 != last2)
          {
            int ret = compareMZ_(mz1, first2->getMZ());
            while (ret == 0 && first2 != last2)
            {
              ++first2;
              ret = compareMZ_(mz1, first2->getMZ());
            }
          }
          
          //check mz1 until no match
          ++first1;
          if (first1 != last1)
          {
            int ret = compareMZ_(first1->getMZ(), mz2);
            while (ret == 0 && first1 != last1)
            {
              ++first1;
              ret = compareMZ_(first1->getMZ(), mz2);
            }
          }
        }
      }
      return std::copy(first1, last1, result);
    }
    
    void computeSiteDeterminingIons_(const std::vector<PeakSpectrum>& th_spectra, const ProbablePhosphoSites& candidates, std::vector<PeakSpectrum>& site_determining_ions) const;
 
    std::vector<Size> getSites_(const AASequence& without_phospho) const;
 
    std::vector<std::vector<Size>> computePermutations_(const std::vector<Size>& sites, Int n_phosphorylation_events) const;
 
    Size numberOfMatchedIons_(const PeakSpectrum& th, const PeakSpectrum& windows, Size depth) const;
 
    double peptideScore_(const std::vector<double>& scores) const;
 
    void determineHighestScoringPermutations_(const std::vector<std::vector<double>>& peptide_site_scores, std::vector<ProbablePhosphoSites>& sites, const std::vector<std::vector<Size>>& permutations, std::multimap<double, Size>& ranking) const;
 
    double computeBaseProbability_(double ppm_reference_mz) const;
 
    double computeCumulativeScore_(Size N, Size n, double p) const;
    
    Size numberOfPhosphoEvents_(const String& sequence) const;
    
    AASequence removePhosphositesFromSequence_(const String& sequence) const;
    
    std::vector<PeakSpectrum> createTheoreticalSpectra_(const std::vector<std::vector<Size>>& permutations, const AASequence& seq_without_phospho) const;
    
    std::vector<PeakSpectrum> peakPickingPerWindowsInSpectrum_(PeakSpectrum& real_spectrum) const;
    
    std::vector<std::vector<double>> calculatePermutationPeptideScores_(std::vector<PeakSpectrum>& th_spectra, const std::vector<PeakSpectrum>& windows_top10) const;
    
    std::multimap<double, Size> rankWeightedPermutationPeptideScores_(const std::vector<std::vector<double>>& peptide_site_scores) const;
 
    void updateMembers_() override;
 
    // variables:
    double fragment_mass_tolerance_; 
    bool fragment_tolerance_ppm_; 
    Size max_peptide_length_; 
    Size max_permutations_; 
    double unambiguous_score_; 
    double base_match_probability_; 
  };
 
} // namespace OpenMS