MetaboliteFeatureDeconvolution.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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// $Maintainer: Fabian Aicheler $
// $Authors: $
// --------------------------------------------------------------------------
 
#pragma once
 
// OpenMS
#include <OpenMS/KERNEL/FeatureMap.h>
#include <OpenMS/KERNEL/ConsensusMap.h>
#include <OpenMS/ANALYSIS/DECHARGING/ILPDCWrapper.h>
#include <OpenMS/DATASTRUCTURES/DPosition.h>
#include <OpenMS/DATASTRUCTURES/MassExplainer.h>
 
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
 
#include <map>
 
namespace OpenMS
{
 
  class Compomer;
 
  class OPENMS_DLLAPI MetaboliteFeatureDeconvolution :
    public DefaultParamHandler
  {
public:
 
    enum CHARGEMODE {QFROMFEATURE = 1, QHEURISTIC, QALL};
 
    typedef DPosition<2> ClusterPointType;
    typedef Feature::CoordinateType CoordinateType;
    typedef ILPDCWrapper::PairsType PairsType;
 
    MetaboliteFeatureDeconvolution();
 
    MetaboliteFeatureDeconvolution(const MetaboliteFeatureDeconvolution& source);
 
    MetaboliteFeatureDeconvolution& operator=(const MetaboliteFeatureDeconvolution& source);
 
    ~MetaboliteFeatureDeconvolution() override;
 
    void compute(const FeatureMap& fm_in, FeatureMap& fm_out, ConsensusMap& cons_map, ConsensusMap& cons_map_p);
 
 
protected:
 
 
    void updateMembers_() override;
 
    struct CmpInfo_;
 
    /*
      @brief test for obviously wrong parameter settings and warn
 
      Currently supports the following scenarios:
      * If the lower charge bound is too high, consensus features with gapped, even charges will occur (e.g. 30,32,34), instead of the true (15,16,17)
      When more than 5% of the cf's look like this, we report it.
 
    */
    void checkSolution_(const ConsensusMap& cons_map) const;
 
    void inferMoreEdges_(PairsType& edges, std::map<Size, std::set<CmpInfo_>>& feature_adducts);
 
    void candidateEdges_(FeatureMap& fm_out, const Adduct& default_adduct, PairsType& feature_relation, std::map<Size, std::set<CmpInfo_>>& feature_adducts);
 
    void annotate_feature_(FeatureMap& fm_out, Adduct& default_adduct, Compomer& c, const Size f_idx, const UInt side, const Int new_q, const Int old_q);
 
    void printEdgesOfConnectedFeatures_(Size idx_1, Size idx_2, const PairsType& feature_relation);
 
    inline bool intensityFilterPassed_(const Int q1, const Int q2, const Compomer& cmp, const Feature& f1, const Feature& f2) const;
 
    bool chargeTestworthy_(const Int feature_charge, const Int putative_charge, const bool other_unchanged) const;
 
    MassExplainer::AdductsType potential_adducts_;
    std::map<Size, String> map_label_;
    std::map<String, Size> map_label_inverse_;
    bool enable_intensity_filter_;
    bool negative_mode_;
    CHARGEMODE q_try_;
    Int verbose_level_;
 
  };
} // namespace OpenMS