Element.h

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// $Maintainer: Timo Sachsenberg $
// $Authors: Andreas Bertsch $
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#pragma once

#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/IsotopeDistribution.h>

#include <string>

#define OPENMS_CHEMISTRY_ELEMENT_NAME_DEFAULT "unknown"
#define OPENMS_CHEMISTRY_ELEMENT_SYMBOL_DEFAULT "??"
#define OPENMS_CHEMISTRY_ELEMENT_WEIGHT_DEFAULT 0.0
#define OPENMS_CHEMISTRY_ELEMENT_ATOMICNUMBER_DEFAULT 0

namespace OpenMS
{
  class OPENMS_DLLAPI Element
  {
public:

   
    Element();

    Element(const Element & element);

    Element(const std::string & name,
            const std::string & symbol,
            unsigned int atomic_number,
            double average_weight,
            double mono_weight,
            const IsotopeDistribution & isotopes);

    virtual ~Element();

    void setAtomicNumber(unsigned int atomic_number);

    unsigned int getAtomicNumber() const;

    void setAverageWeight(double weight);

    double getAverageWeight() const;

    void setMonoWeight(double weight);

    double getMonoWeight() const;

    void setIsotopeDistribution(const IsotopeDistribution & isotopes);

    const IsotopeDistribution & getIsotopeDistribution() const;

    void setName(const std::string & name);

    const std::string & getName() const;

    void setSymbol(const std::string & symbol);

    const std::string & getSymbol() const;

    Element & operator=(const Element & element);

    bool operator==(const Element & element) const;

    bool operator!=(const Element & element) const;

    bool operator<(const Element & element) const;

    friend OPENMS_DLLAPI std::ostream & operator<<(std::ostream & os, const Element & element);

protected:

    std::string name_;

    std::string symbol_;

    unsigned int atomic_number_;

    double average_weight_;

    double mono_weight_;

    IsotopeDistribution isotopes_;
  };

  OPENMS_DLLAPI std::ostream & operator<<(std::ostream &, const Element &);

} // namespace OpenMS