MassExplainer.h

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// Copyright (c) 2002-2023, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Chris Bielow $
// $Authors: Chris Bielow $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/DATASTRUCTURES/Adduct.h>
 
#include <OpenMS/CONCEPT/Types.h>
 
#include <OpenMS/DATASTRUCTURES/String.h>
#include <OpenMS/OpenMSConfig.h>
 
namespace OpenMS
{
  class Compomer;
 
  class OPENMS_DLLAPI MassExplainer
  {
 
public:
 
    typedef Adduct::AdductsType AdductsType; //vector<Adduct>
    typedef std::vector<Compomer>::const_iterator CompomerIterator;
 
 
    MassExplainer();
 
    MassExplainer(AdductsType adduct_base);
 
    MassExplainer(Int q_min, Int q_max, Int max_span, double thresh_logp);
 
    MassExplainer(AdductsType adduct_base, Int q_min, Int q_max, Int max_span, double thresh_logp, Size max_neutrals);
 
 
private:
    void init_(bool init_thresh_p);
public:
    MassExplainer& operator=(const MassExplainer& rhs);
 
    virtual ~MassExplainer();
 
 
    void compute();
 
 
    //@name Accessors
 
    void setAdductBase(AdductsType adduct_base);
    AdductsType getAdductBase() const;
 
    const Compomer& getCompomerById(Size id) const;
 
 
    SignedSize query(const Int net_charge,
                     const float mass_to_explain,
                     const float mass_delta,
                     const float thresh_log_p,
                     std::vector<Compomer>::const_iterator& firstExplanation,
                     std::vector<Compomer>::const_iterator& lastExplanation) const;
protected:
 
    bool compomerValid_(const Compomer& cmp) const;
 
    Adduct createAdduct_(const String& formula, const Int charge, const double p) const;
 
    std::vector<Compomer> explanations_;
    AdductsType adduct_base_;
    Int q_min_;
    Int q_max_;
    Int max_span_;
    double thresh_p_;
    Size max_neutrals_;
 
  };
 
 
} // namespace OpenMS