FeatureFinderAlgorithmMetaboIdent.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: Timo Sachsenberg $
// $Authors: Timo Sachsenberg, Hendrik Weisser $
// --------------------------------------------------------------------------

#pragma once

#include <OpenMS/ANALYSIS/TARGETED/TargetedExperiment.h>
#include <OpenMS/ANALYSIS/MAPMATCHING/TransformationDescription.h>
#include <OpenMS/ANALYSIS/OPENSWATH/MRMFeatureFinderScoring.h>
#include <OpenMS/CONCEPT/ProgressLogger.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/KERNEL/MSExperiment.h>
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/FeatureFinderAlgorithmPickedHelperStructs.h>
#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/CoarseIsotopePatternGenerator.h>

#include <map>
#include <vector>

namespace OpenMS
{
class IsotopeDistribution;
  
class OPENMS_DLLAPI FeatureFinderAlgorithmMetaboIdent :
  public DefaultParamHandler
{
public:
  struct OPENMS_DLLAPI FeatureFinderMetaboIdentCompound 
  {    
    FeatureFinderMetaboIdentCompound(const String& _name, 
        const String& _formula, 
        double _mass, 
        const std::vector<int>& _charges, 
        const std::vector<double>& _rts, 
        const std::vector<double>& _rt_ranges, 
        const std::vector<double>& _iso_distrib):
      name_(_name),
      formula_(_formula),
      mass_(_mass),
      charges_(_charges),
      rts_(_rts),
      rt_ranges_(_rt_ranges),
      iso_distrib_(_iso_distrib)
      {        
      }
    
    private:
      String name_;
      String formula_;
      double mass_;
      std::vector<int> charges_;
      std::vector<double> rts_;
      std::vector<double> rt_ranges_;
      std::vector<double> iso_distrib_;

    public:
      const String& getName() const {
        return name_;
      }

      const String& getFormula() const {
        return formula_;
      }

      double getMass() const {
        return mass_;
      }

      const std::vector<int>& getCharges() const {
        return charges_;
      }

      const std::vector<double>& getRTs() const {
        return rts_;
      }

      const std::vector<double> getRTRanges() const {
        return rt_ranges_;
      }

      const std::vector<double>& getIsotopeDistribution() const {
        return iso_distrib_;
      }
  };

  FeatureFinderAlgorithmMetaboIdent();

  void run(const std::vector<FeatureFinderMetaboIdentCompound>& metaboIdentTable, FeatureMap& features, const String& spectra_file = "");

  PeakMap& getMSData() { return ms_data_; }
  const PeakMap& getMSData() const { return ms_data_; }

  void setMSData(const PeakMap& m); // needed because pyOpenMS can't wrap the non-const reference version

  void setMSData(PeakMap&& m); // moves peak data and saves the copy. Note that getMSData() will give back a processed/modified version.

  const PeakMap& getChromatograms() const { return chrom_data_; }
  PeakMap& getChromatograms() { return chrom_data_; }

  const TargetedExperiment& getLibrary() const { return library_; }
  
  const TransformationDescription& getTransformations() const { return trafo_; }

  size_t getNShared() const  { return n_shared_; }

  String prettyPrintCompound(const TargetedExperiment::Compound& compound);
protected:

  struct MassTraceBounds
  {
    Size sub_index;
    double rt_min, rt_max, mz_min, mz_max;
  };

  typedef std::map<UInt64, std::vector<MassTraceBounds> > FeatureBoundsMap;

  typedef FeatureFinderAlgorithmPickedHelperStructs::MassTrace MassTrace;
  typedef FeatureFinderAlgorithmPickedHelperStructs::MassTraces MassTraces;

  typedef std::vector<Feature*> FeatureGroup; 

  struct FeatureFilterQuality
  {
    bool operator()(const Feature& feature)
    {
      return feature.metaValueExists("FFMetId_remove");
    }
  } feature_filter_;

  struct FeatureCompare
  {
    bool operator()(const Feature& f1, const Feature& f2)
    {
      const String& ref1 = f1.getMetaValue("PeptideRef");
      const String& ref2 = f2.getMetaValue("PeptideRef");
      if (ref1 == ref2)
      {
        return f1.getRT() < f2.getRT();
      }
      return ref1 < ref2;
    }
  } feature_compare_;


  void extractTransformations_(const FeatureMap& features);

  void addTargetToLibrary_(const String& name, const String& formula,
                           double mass, const std::vector<Int>& charges,
                           const std::vector<double>& rts,
                           std::vector<double> rt_ranges,
                           const std::vector<double>& iso_distrib);

  Size addTargetAnnotations_(FeatureMap& features);

  void addTargetRT_(TargetedExperiment::Compound& target, double rt);

  double calculateMZ_(double mass, Int charge) const;

  void generateTransitions_(const String& target_id, double mz, Int charge,
                            const IsotopeDistribution& iso_dist);

  void annotateFeatures_(FeatureMap& features);

  void ensureConvexHulls_(Feature& feature) const;

  void selectFeaturesFromCandidates_(FeatureMap& features);

  double rt_window_; 
  double mz_window_; 
  bool mz_window_ppm_; 

  double isotope_pmin_; 
  Size n_isotopes_; 

  double peak_width_;
  double min_peak_width_;
  double signal_to_noise_;

  String elution_model_;

  // output file (before filtering)
  String candidates_out_;

  Size debug_level_;

  void updateMembers_() override;

  PeakMap ms_data_; 
  PeakMap chrom_data_; 

  MRMFeatureFinderScoring feat_finder_; 

  TargetedExperiment library_; 
  
  TransformationDescription trafo_;
  
  CoarseIsotopePatternGenerator iso_gen_; 
  std::map<String, double> isotope_probs_; 
  std::map<String, double> target_rts_; 
  
  size_t n_shared_ = 0;
};

} // namespace OpenMS