potential1210.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
 
#ifndef BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
#define BALL_MOLMEC_PARAMETER_POTENTIAL1210_H

#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif

#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
# include <BALL/MOLMEC/PARAMETER/atomTypes.h>
#endif

namespace BALL 
{
  class BALL_EXPORT Potential1210 
    : public ParameterSection
  {
    public:

    enum 
    {
      UNKNOWN
    };

    struct BALL_EXPORT Values 
    {
      float A;
      float B;
    };

    struct BALL_EXPORT Data
    {
      Atom*   atom1;
      Atom*   atom2;
      Values  values;
    };



    Potential1210() ;

    Potential1210(const Potential1210& pot1210) ;

    virtual ~Potential1210() ;
    
    virtual void clear() ;



    virtual bool extractSection(ForceFieldParameters& parameters, 
        const String& section_name) ;

    virtual bool extractSection(Parameters& parameters, 
        const String& section_name) ;

    bool hasParameters(Atom::Type I, Atom::Type J) const ;
    
    Potential1210::Values getParameters
      (Atom::Type I, Atom::Type J) const ;
    
    bool assignParameters
      (Potential1210::Values& parameters, 
       Atom::Type I, Atom::Type J) const ;



    const Potential1210& operator = (const Potential1210& pot1210) ;



    bool operator == (const Potential1210& pot1210) const ;


    protected:

    Size                  number_of_atom_types_;

    std::vector<float>    A_;
    
    std::vector<float>    B_;

    std::vector<bool>     is_defined_;
      
    std::vector<String>   names_;
  };
} // namespace BALL

#endif // BALL_MOLMEC_PARAMETER_POTENTIAL1210_H