ModifiedNASequenceGenerator.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2021.
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// $Maintainer: Timo Sachsenberg $
// $Authors: Timo Sachsenberg $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/CHEMISTRY/NASequence.h>
#include <OpenMS/CHEMISTRY/Ribonucleotide.h>
#include <vector>
#include <map>
#include <set>
 
namespace OpenMS
{
  /*
   * @brief This class applies fixed and variable modifications to (unmodified)
   * nucleic acid sequences, combinatorically generating modified sequences.
   *
   */
  class OPENMS_DLLAPI ModifiedNASequenceGenerator
  {
  public:
    using ConstRibonucleotidePtr = const Ribonucleotide*;
 
    static void applyFixedModifications(
      const std::set<ConstRibonucleotidePtr>& fixed_mods,
      NASequence& sequence);
 
    static void applyVariableModifications(
      const std::set<ConstRibonucleotidePtr>& var_mods,
      const NASequence& seq, Size max_variable_mods_per_NASequence,
      std::vector<NASequence>& all_modified_NASequences,
      bool keep_original = true);
 
  protected:
    static void recurseAndGenerateVariableModifiedSequences_(
      const std::vector<int>& subset_indices,
      const std::map<int, std::vector<ConstRibonucleotidePtr>>& map_compatibility,
      int depth,
      const NASequence& current_NASequence,
      std::vector<NASequence>& modified_NASequences);
 
    static void applyAtMostOneVariableModification_(
      const std::set<ConstRibonucleotidePtr>& var_mods,
      const NASequence& seq,
      std::vector<NASequence>& all_modified_NASequences,
      bool keep_original = true);
  };
}