EnzymaticDigestionLogModel.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2022.
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// $Maintainer: Chris Bielow, Xiao Liang $
// $Authors: Marc Sturm, Chris Bielow, Xiao Liang $
// --------------------------------------------------------------------------

#pragma once

#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/CHEMISTRY/AASequence.h>
#include <OpenMS/CHEMISTRY/DigestionEnzyme.h>

#include <string>
#include <vector>
#include <map>

namespace OpenMS
{
  class OPENMS_DLLAPI EnzymaticDigestionLogModel
  {
public:
    EnzymaticDigestionLogModel();

    EnzymaticDigestionLogModel(const EnzymaticDigestionLogModel& rhs);

    EnzymaticDigestionLogModel& operator=(const EnzymaticDigestionLogModel& rhs);

    String getEnzymeName() const;

    void setEnzyme(const String& name);

    void digest(const AASequence& protein, std::vector<AASequence>& output) const;

    Size peptideCount(const AASequence& protein);

    double getLogThreshold() const;

    void setLogThreshold(double threshold);

protected:
    // define a binding site by position and AA
    struct BindingSite_
    {
      Size position;
      String AAname;

      BindingSite_() :
        position(), AAname() {}

      BindingSite_(const Size& p, const String& name) :
        position(p), AAname(name) {}

      bool operator<(const BindingSite_& rhs) const
      {
        return (position < rhs.position) || ((position == rhs.position) && (AAname < rhs.AAname));
      }

      bool operator==(const BindingSite_& rhs) const
      {
        return position == rhs.position && AAname == rhs.AAname;
      }

    };

    // define the log likelihood for missed and cleavage model
    struct CleavageModel_
    {
      double p_cleave;
      double p_miss;

      CleavageModel_() :
        p_cleave(0), p_miss(0) {}
      CleavageModel_(const double& p_c, const double& p_m) :
        p_cleave(p_c), p_miss(p_m) {}
    };

    void nextCleavageSite_(const AASequence& sequence, AASequence::ConstIterator& p) const;

    bool isCleavageSite_(const AASequence& sequence, const AASequence::ConstIterator& p) const;

    const DigestionEnzyme* enzyme_;

    double log_model_threshold_;
    std::map<BindingSite_, CleavageModel_> model_data_;
  };

} // namespace OpenMS