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

  }; // \Compomer

} // namespace OpenMS

#endif //OPENMS_DATASTRUCTURES_COMPOMER_H