Element.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
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// $Maintainer: Andreas Bertsch $
// $Authors: Andreas Bertsch $
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//

#ifndef OPENMS_CHEMISTRY_ELEMENT_H
#define OPENMS_CHEMISTRY_ELEMENT_H

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

#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 String & name,
            const String & symbol,
            UInt atomic_number,
            DoubleReal average_weight,
            DoubleReal mono_weight,
            const IsotopeDistribution & isotopes);

    virtual ~Element();


    void setAtomicNumber(UInt atomic_number);

    UInt getAtomicNumber() const;

    void setAverageWeight(DoubleReal weight);

    DoubleReal getAverageWeight() const;

    void setMonoWeight(DoubleReal weight);

    DoubleReal getMonoWeight() const;

    void setIsotopeDistribution(const IsotopeDistribution & isotopes);

    const IsotopeDistribution & getIsotopeDistribution() const;

    void setName(const String & name);

    const String & getName() const;

    void setSymbol(const String & symbol);

    const String & getSymbol() const;


    Element & operator=(const Element & element);


    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:

    String name_;

    String symbol_;

    UInt atomic_number_;

    DoubleReal average_weight_;

    DoubleReal mono_weight_;

    IsotopeDistribution isotopes_;
  };

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

} // namespace OpenMS

#endif