MRMDecoy.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2023.
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// This software is released under a three-clause BSD license:
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//  * Redistributions in binary form must reproduce the above copyright
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//    may be used to endorse or promote products derived from this software
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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// $Maintainer: George Rosenberger $
// $Authors: George Rosenberger, Hannes Roest $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/ANALYSIS/OPENSWATH/MRMIonSeries.h>
#include <OpenMS/ANALYSIS/TARGETED/TargetedExperiment.h>
#include <OpenMS/CONCEPT/ProgressLogger.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
 
 
#include <string>
#include <utility> // for pair
#include <vector>
#include <map>
 
// #define DEBUG_MRMDECOY
 
namespace OpenMS
{
  class OPENMS_DLLAPI MRMDecoy :
    public DefaultParamHandler,
    public ProgressLogger
  {
 
public:
 
    typedef std::vector<size_t> IndexType;
 
    MRMDecoy();
 
    void generateDecoys(const OpenMS::TargetedExperiment& exp,
                        OpenMS::TargetedExperiment& dec,
                        const String& method,
                        const double aim_decoy_fraction,
                        const bool switchKR,
                        const String& decoy_tag,
                        const int max_attempts,
                        const double identity_threshold,
                        const double precursor_mz_shift,
                        const double product_mz_shift,
                        const double product_mz_threshold,
                        const std::vector<String>& fragment_types,
                        const std::vector<size_t>& fragment_charges,
                        const bool enable_specific_losses,
                        const bool enable_unspecific_losses,
                        const int round_decPow = -4) const;
 
    void switchKR(OpenMS::TargetedExperiment::Peptide& peptide) const;
 
    typedef std::vector<OpenMS::TargetedExperiment::Protein> ProteinVectorType;
    typedef std::vector<OpenMS::TargetedExperiment::Peptide> PeptideVectorType;
    typedef std::vector<OpenMS::ReactionMonitoringTransition> TransitionVectorType;
 
    typedef std::map<String, std::vector<const ReactionMonitoringTransition*> > PeptideTransitionMapType;
 
    float AASequenceIdentity(const String& sequence, const String& decoy) const;
 
    OpenMS::TargetedExperiment::Peptide shufflePeptide(
                OpenMS::TargetedExperiment::Peptide peptide,
                const double identity_threshold,
                int seed = -1,
                const int max_attempts = 100) const;
 
    static OpenMS::TargetedExperiment::Peptide reversePeptide(
                const OpenMS::TargetedExperiment::Peptide& peptide,
                const bool keepN,
                const bool keepC, 
                const String& const_pattern = String());
 
    static IndexType findFixedResidues(const std::string& sequence,
        bool keepN, bool keepC, const OpenMS::String& keep_const_pattern);
 
protected:
 
    bool hasCNterminalMods_(const OpenMS::TargetedExperiment::Peptide& peptide, bool checkCterminalAA) const;
 
    IndexType findFixedResidues_(const std::string& sequence) const;
 
    IndexType findFixedAndTermResidues_(const std::string& sequence) const;
 
    OpenMS::TargetedExperiment::Peptide pseudoreversePeptide_(
      const OpenMS::TargetedExperiment::Peptide& peptide) const;
 
    OpenMS::TargetedExperiment::Peptide reversePeptide_(
      const OpenMS::TargetedExperiment::Peptide& peptide) const;
 
    String getModifiedPeptideSequence_(const OpenMS::TargetedExperiment::Peptide& pep) const;
 
    void updateMembers_() override;
 
    String keep_const_pattern_;
    bool keepN_;
    bool keepC_;
  };
}