DBSuitability.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 2002-2021.
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// $Maintainer: Tom Waschischeck $
// $Authors: Tom Waschischeck $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
 
#include <cfloat>
#include <map>
#include <vector>
 
namespace OpenMS
{
  class PeptideIdentification;
  class PeptideHit;
 
  class OPENMS_DLLAPI DBSuitability:
    public DefaultParamHandler
  {
  public:
    struct SuitabilityData
    {
      Size num_top_novo = 0;
 
      Size num_top_db = 0;
      
      Size num_interest = 0;
 
      Size num_re_ranked = 0;
 
      double cut_off = DBL_MAX;
 
      double suitability = 0;
    };
 
    DBSuitability();
 
    ~DBSuitability() = default;
 
    void compute(std::vector<PeptideIdentification> pep_ids);
 
    const std::vector<SuitabilityData>& getResults() const;
 
  private:
    std::vector<SuitabilityData> results_;
 
    double getDecoyDiff_(const PeptideIdentification& pep_id);
 
    double getDecoyCutOff_(const std::vector<PeptideIdentification>& pep_ids, double reranking_cutoff_percentile);
 
    bool isNovoHit_(const PeptideHit& hit);
 
    bool passesFDR_(const PeptideHit& hit, double FDR);
  };
}