Adduct.h

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#ifndef OPENMS_DATASTRUCTURES_ADDUCT_H
#define OPENMS_DATASTRUCTURES_ADDUCT_H

#include <OpenMS/OpenMSConfig.h>
#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/String.h>

namespace OpenMS
{

  class OPENMS_DLLAPI Adduct
  {
public:

    typedef std::vector<Adduct> AdductsType;

    Adduct();

    Adduct(Int charge);

    Adduct(Int charge, Int amount, double singleMass, String formula, double log_prob, double rt_shift, const String label = "");

    Adduct operator*(const Int m) const;
    Adduct operator+(const Adduct& rhs);
    void operator+=(const Adduct& rhs);


    friend OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const Adduct& a);

    friend OPENMS_DLLAPI bool operator==(const Adduct& a, const Adduct& b);

    const Int& getCharge() const;

    void setCharge(const Int& charge);

    const Int& getAmount() const;
    void setAmount(const Int& amount);

    const double& getSingleMass() const;
    void setSingleMass(const double& singleMass);

    const double& getLogProb() const;
    void setLogProb(const double& log_prob);

    const String& getFormula() const;
    void setFormula(const String& formula);

    const double& getRTShift() const;
    const String& getLabel() const;
    //}

private:
    Int charge_; //< usually +1
    Int amount_; //< number of entities
    double singleMass_; //< mass of a single entity
    double log_prob_; //< log probability of observing a single entity of this adduct
    String formula_; //< chemical formula (parsable by EmpiricalFormula)
    double rt_shift_; //< RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI, e.g. labeling)
    String label_; //< Label for this adduct (can be used to indicate heavy labels)

    String checkFormula_(const String& formula);

  };

} // namespace OpenMS


#endif