Ms2IdentificationRate.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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// --------------------------------------------------------------------------
// $Maintainer: Chris Bielow$
// $Authors: Patricia Scheil, Swenja Wagner$
// --------------------------------------------------------------------------

#pragma once

#include <OpenMS/CONCEPT/Types.h>
#include "OpenMS/QC/QCBase.h"
#include <string>
#include <vector>

namespace OpenMS
{
  class FeatureMap;
  class MSExperiment;
  class MzTabMetaData;
  class PeptideIdentification;

  class OPENMS_DLLAPI Ms2IdentificationRate : public QCBase
  {
  public:
    struct IdentificationRateData
    {
      Size num_peptide_identification = 0;
      Size num_ms2_spectra = 0;
      double identification_rate = 0.;
    };

  private:
    const String name_ = "Ms2IdentificationRate";
    
    std::vector<IdentificationRateData> rate_result_;

    Size getMS2Count_(const MSExperiment& exp);

    /*
    * @brief Checks pepID for target/decoy
    *
    * Only checks the first (!) hit, all other hits are ignored
    * Is static so that it can be used with MapUtilities::applyFunctionOnPeptideIDs() without creating a new object for each ID
    *
    * @param id             pepID to be checked
    * @param all_targets    always returns true (if the hits aren't empty)
    * @return               true/false
    * @throws               MissingInformation if target/decoy annotation is missing
    */
    static bool isTargetPeptide_(const PeptideIdentification& id, bool all_targets);

    /*
    * @brief Calculates id-rate and writes the result into a IdentificationRateData object which is appended to rate_result_
    *
    * @param ms2_spectra_count  number of found ms2 spectra
    * @param pep_ids_count      number of found (target) peptide identifications
    */
    void writeResults_(Size pep_ids_count, Size ms2_spectra_count);

  public:
    Ms2IdentificationRate() = default;

    virtual ~Ms2IdentificationRate() = default;

    void compute(const FeatureMap& feature_map, const MSExperiment& exp, bool assume_all_target = false);

    void compute(const std::vector<PeptideIdentification>& pep_ids, const MSExperiment& exp, bool assume_all_target = false);

    const String& getName() const override;
    
    const std::vector<IdentificationRateData>& getResults() const;

    QCBase::Status requires() const override;

    void addMetaDataMetricsToMzTab(MzTabMetaData& meta) const;
  };

} // namespace OpenMS