DecoyGenerator.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: Timo Sachsenberg $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/MATH/MISC/MathFunctions.h>
 
namespace OpenMS
{
  class AASequence;
  class DigestionEnzymeProtein;
 
  class OPENMS_DLLAPI DecoyGenerator
  {
    public:
      // initializes random generator
      DecoyGenerator();
 
      // destructor
      ~DecoyGenerator() = default;
 
      // random seed for shuffling
      void setSeed(UInt64 seed);
 
      /* 
         @brief reverses the protein sequence. 
         note: modifications are discarded
      */
      AASequence reverseProtein(const AASequence& protein) const;
    
      /* 
          @brief reverses the protein's peptide sequences between enzymatic cutting positions. 
          note: modifications are discarded
      */
      AASequence reversePeptides(const AASequence& protein, const String& protease) const;
 
      /* 
          @brief shuffle the protein's peptide sequences between enzymatic cutting positions.
          each peptide is shuffled @param max_attempts times to minimize sequence identity.
          note: modifications are discarded 
      */
      AASequence shufflePeptides(
            const AASequence& aas,
            const String& protease,
            const int max_attempts = 100
            );
    
    private:
      // sequence identity by matching AAs
      static double SequenceIdentity_(const String& decoy, const String& target);
 
      // portable shuffle
      Math::RandomShuffler shuffler_;
  };
}