Compomer.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// $Maintainer: Chris Bielow $
// $Authors: Chris Bielow $
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#ifndef OPENMS_DATASTRUCTURES_COMPOMER_H
#define OPENMS_DATASTRUCTURES_COMPOMER_H

#include <vector>

#include <OpenMS/CONCEPT/Macros.h>
#include <OpenMS/DATASTRUCTURES/Map.h>

namespace OpenMS
{

  class String;
  class StringList;
  class Adduct;

  class OPENMS_DLLAPI Compomer
  {
public:
    enum SIDE {LEFT, RIGHT, BOTH};

    typedef Map<String, Adduct> CompomerSide; 
    typedef std::vector<CompomerSide> CompomerComponents; 

    Compomer();

    Compomer(Int net_charge, DoubleReal mass, DoubleReal 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 DoubleReal & getMass() const;

    const Int & getPositiveCharges() const;

    const Int & getNegativeCharges() const;

    const DoubleReal & getLogP() const;

    const DoubleReal & 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_; //< adducts of left and right side
    Int net_charge_;         //< net charge (right - left)
    DoubleReal mass_;        //< net mass (right - left)
    Int pos_charges_;        //< net charges on the right
    Int neg_charges_;        //< net charges on the left
    DoubleReal log_p_;   //< log probability of compomer
    DoubleReal rt_shift_; //< expected net RT shift of compomer (-shift_leftside + shift_rightside)
    Size id_;

  }; // \Compomer

} // namespace OpenMS

#endif //OPENMS_DATASTRUCTURES_COMPOMER_H