DecoyGenerator.h

Go to the documentation of this file.

// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2020.
//
// This software is released under a three-clause BSD license:
//  * Redistributions of source code must retain the above copyright
//    notice, this list of conditions and the following disclaimer.
//  * Redistributions in binary form must reproduce the above copyright
//    notice, this list of conditions and the following disclaimer in the
//    documentation and/or other materials provided with the distribution.
//  * Neither the name of any author or any participating institution
//    may be used to endorse or promote products derived from this software
//    without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Timo Sachsenberg $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/CONCEPT/Types.h>
 
#include <boost/random/mersenne_twister.hpp>
#include <boost/random/uniform_int.hpp>
 
namespace OpenMS
{
  class AASequence;
  class DigestionEnzymeProtein;
 
  class OPENMS_DLLAPI DecoyGenerator
  {
    public:
      // initalizes 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
      template <class RandomAccessIterator>
        void shuffle_ (RandomAccessIterator first, RandomAccessIterator last)
      {
        for (auto i = (last-first)-1; i > 0; --i) // OMS_CODING_TEST_EXCLUDE 
        {
          boost::uniform_int<decltype(i)> d(0, i);
          std::swap(first[i], first[d(rng_)]);
        }
      }
 
      boost::mt19937_64 rng_;
  };
}