Adduct.h

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#ifndef OPENMS_DATASTRUCTURES_ADDUCT_H
#define OPENMS_DATASTRUCTURES_ADDUCT_H


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

namespace OpenMS
{

  class OPENMS_DLLAPI Adduct
  {
public:

    typedef std::vector<Adduct> AdductsType;

    Adduct();

    Adduct(Int charge);

    Adduct(Int charge, Int amount, DoubleReal singleMass, String formula, DoubleReal log_prob, DoubleReal 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 DoubleReal & getSingleMass() const;
    void setSingleMass(const DoubleReal & singleMass);

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

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

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

private:
    Int charge_; //< usually +1
    Int amount_; //< number of entities
    DoubleReal singleMass_; //< mass of a single entity
    DoubleReal log_prob_;   //< log probability of observing a single entity of this adduct
    String formula_;   //< chemical formula (parsable by EmpiricalFormula)
    DoubleReal 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