Compomer.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/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/ListUtils.h>
#include <OpenMS/OpenMSConfig.h>
 
#include <map>
#include <vector>
 
namespace OpenMS
{
 
  class Adduct;
  class String;
 
  class OPENMS_DLLAPI Compomer
  {
public:
    enum SIDE {LEFT, RIGHT, BOTH};
 
    typedef std::map<String, Adduct> CompomerSide; 
    typedef std::vector<CompomerSide> CompomerComponents; 
 
    Compomer();
 
    Compomer(Int net_charge, double mass, double log_p);
 
    Compomer(const Compomer& p);
 
    Compomer& operator=(const Compomer& source);
 
    void add(const Adduct& a, UInt side);
 
    bool isConflicting(const Compomer& cmp, UInt side_this, UInt side_other) const;
 
    void setID(const Size& id);
    const Size& getID() const;
    const CompomerComponents& getComponent() const;
 
    const Int& getNetCharge() const;
 
    const double& getMass() const;
 
    const Int& getPositiveCharges() const;
 
    const Int& getNegativeCharges() const;
 
    const double& getLogP() const;
 
    const double& getRTShift() const;
 
    String getAdductsAsString() const;
 
    String getAdductsAsString(UInt side) const;
 
    bool isSingleAdduct(Adduct& a, const UInt side) const;
 
    Compomer removeAdduct(const Adduct& a) const;
 
    Compomer removeAdduct(const Adduct& a, const UInt side) const;
 
    StringList getLabels(const UInt side) const;
 
 
    void add(const CompomerSide& add_side, UInt side);
 
    friend OPENMS_DLLAPI bool operator<(const Compomer& c1, const Compomer& c2);
 
    friend OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const Compomer& cmp);
 
    friend OPENMS_DLLAPI bool operator==(const Compomer& a, const  Compomer& b);
 
private:
 
    CompomerComponents cmp_; 
    Int net_charge_; 
    double mass_; 
    Int pos_charges_; 
    Int neg_charges_; 
    double log_p_; 
    double rt_shift_; 
    Size id_;
 
  }; // \Compomer
 
} // namespace OpenMS