FeatureFinderIdentificationAlgorithm.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
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// $Maintainer: Timo Sachsenberg $
// $Authors: Hendrik Weisser $
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#ifndef OPENMS_TRANSFORMATIONS_FEATUREFINDER_FEATUREFINDERIDENTIFICATIONALGORITHM_H
#define OPENMS_TRANSFORMATIONS_FEATUREFINDER_FEATUREFINDERIDENTIFICATIONALGORITHM_H

#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/ANALYSIS/SVM/SimpleSVM.h>
#include <OpenMS/ANALYSIS/OPENSWATH/ChromatogramExtractor.h>
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/ElutionModelFitter.h>
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/FeatureFinderAlgorithmPickedHelperStructs.h>
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/EGHTraceFitter.h>
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/GaussTraceFitter.h>
#include <OpenMS/ANALYSIS/TARGETED/TargetedExperiment.h>
#include <OpenMS/KERNEL/MSExperiment.h>
#include <OpenMS/ANALYSIS/MAPMATCHING/TransformationDescription.h>
#include <OpenMS/ANALYSIS/OPENSWATH/MRMFeatureFinderScoring.h>
#include <OpenMS/CONCEPT/ProgressLogger.h>
#include <OpenMS/ANALYSIS/OPENSWATH/DATAACCESS/SimpleOpenMSSpectraAccessFactory.h>

#include <vector>
#include <fstream>
#include <map>

namespace OpenMS
{

class OPENMS_DLLAPI FeatureFinderIdentificationAlgorithm :
  public DefaultParamHandler
{
public:
  FeatureFinderIdentificationAlgorithm(); 

  void run(
    std::vector<PeptideIdentification> peptides,
    std::vector<ProteinIdentification> proteins,
    std::vector<PeptideIdentification> peptides_ext,
    std::vector<ProteinIdentification> proteins_ext,
    FeatureMap& features
    );

  void runOnCandidates(FeatureMap& features);

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

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

  ProgressLogger& getProgressLogger() { return prog_log_; }
  const ProgressLogger& getProgressLogger() const { return prog_log_; }

  TargetedExperiment& getLibrary() { return library_; }
  const TargetedExperiment& getLibrary() const { return library_; }

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

  typedef std::multimap<double, PeptideIdentification*> RTMap;
  typedef std::map<Int, std::pair<RTMap, RTMap> > ChargeMap;
  typedef std::map<AASequence, ChargeMap> PeptideMap;
  typedef std::map<String, std::pair<RTMap, RTMap> > PeptideRefRTMap;

  PeptideMap peptide_map_;

  Size n_internal_peps_; //< number of internal peptide
  Size n_external_peps_; //< number of external peptides

  double rt_window_; //< RT window width
  double mz_window_; //< m/z window width
  bool mz_window_ppm_; //< m/z window width is given in PPM (not Da)?

  double mapping_tolerance_; //< RT tolerance for mapping IDs to features

  double isotope_pmin_; //< min. isotope probability for peptide assay
  Size n_isotopes_; //< number of isotopes for peptide assay

  double rt_quantile_;

  double peak_width_;
  double min_peak_width_;
  double signal_to_noise_;

  String elution_model_;

  // SVM related parameters
  double svm_min_prob_;
  StringList svm_predictor_names_;
  String svm_xval_out_;
  double svm_quality_cutoff;
  Size svm_n_parts_; //< number of partitions for SVM cross-validation
  Size svm_n_samples_; //< number of samples for SVM training

  // output file (before filtering)
  String candidates_out_;

  Size debug_level_;

  void updateMembers_() override;

  struct RTRegion
  {
    double start, end;
    ChargeMap ids; //< internal/external peptide IDs (per charge) in this region
  };

  struct FeatureFilterQuality
  {
    bool operator()(const Feature& feature)
    {
      return feature.getOverallQuality() == 0.0;
    }
  } feature_filter_quality_;

  struct FeatureFilterPeptides
  {
    bool operator()(const Feature& feature)
    {
      return feature.getPeptideIdentifications().empty();
    }
  } feature_filter_peptides_;

  struct PeptideCompare
  {
    bool operator()(const PeptideIdentification& p1,
                    const PeptideIdentification& p2)
    {
      const String& seq1 = p1.getHits()[0].getSequence().toString();
      const String& seq2 = p2.getHits()[0].getSequence().toString();
      if (seq1 == seq2)
      {
        Int charge1 = p1.getHits()[0].getCharge();
        Int charge2 = p2.getHits()[0].getCharge();
        if (charge1 == charge2)
        {
          return p1.getRT() < p2.getRT();
        }
        return charge1 < charge2;
      }
      return seq1 < seq2;
    }
  } peptide_compare_;

  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_;

  PeakMap ms_data_; //< input LC-MS data
  PeakMap chrom_data_; //< accumulated chromatograms (XICs)
  TargetedExperiment library_; //< accumulated assays for peptides

  std::map<double, std::pair<Size, Size> > svm_probs_internal_;
  std::multiset<double> svm_probs_external_;
  Size n_internal_features_; //< internal feature counter (for FDR calculation)
  Size n_external_features_; //< external feature counter (for FDR calculation)
  TransformationDescription trafo_external_; //< transform. to external RT scale
  std::map<String, double> isotope_probs_; //< isotope probabilities of transitions
  MRMFeatureFinderScoring feat_finder_; //< OpenSWATH feature finder

  ProgressLogger prog_log_;

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

  void addPeptideRT_(TargetedExperiment::Peptide& peptide, double rt) const;

  void getRTRegions_(ChargeMap& peptide_data, std::vector<RTRegion>& rt_regions) const;

  void annotateFeaturesFinalizeAssay_(
    FeatureMap& features, 
    std::map<Size, std::vector<PeptideIdentification*> >& feat_ids,
    RTMap& rt_internal);

  void annotateFeatures_(FeatureMap& features, PeptideRefRTMap& ref_rt_map);

  void ensureConvexHulls_(Feature& feature);

  void postProcess_(FeatureMap& features, bool with_external_ids);

  void statistics_(const FeatureMap& features) const;

  void createAssayLibrary_(PeptideMap& peptide_map, PeptideRefRTMap& ref_rt_map);

  void addPeptideToMap_(PeptideIdentification& peptide, 
    PeptideMap& peptide_map,
    bool external = false) const;

  void checkNumObservations_(Size n_pos, Size n_neg, const String& note = "") const;

  void getUnbiasedSample_(const std::multimap<double, std::pair<Size, bool> >& valid_obs,
                          std::map<Size, Int>& training_labels);

  void getRandomSample_(std::map<Size, Int>& training_labels);

  void classifyFeatures_(FeatureMap& features);

  void filterFeaturesFinalizeAssay_(Feature& best_feature, double best_quality,
                                    const double quality_cutoff);

  void filterFeatures_(FeatureMap& features, bool classified);

  void calculateFDR_(FeatureMap& features);

  };

} // namespace OpenMS

#endif