lennardJones.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

// Molecular Mechanics Parameter: class describing the atom type section of a parameter file
 
#ifndef BALL_MOLMEC_PARAMETER_LENNARDJONES_H
#define BALL_MOLMEC_PARAMETER_LENNARDJONES_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 LennardJones 
    : public ParameterSection
  {
    public:
  

    enum FormatType
    {
      A_B_FORMAT,
      EPSILON_R_FORMAT,
      SLATER_KIRKWOOD_FORMAT
    };
    


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

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




    LennardJones() ;

    LennardJones(const LennardJones& lj) ;

    virtual ~LennardJones() ;

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


    const LennardJones& operator = (const LennardJones& lj) ;



    bool operator == (const LennardJones& lj) const ;


    protected:

    Size                  number_of_atom_types_;

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

    std::vector<float>    N_;

    std::vector<float>    Aij_;
    
    std::vector<float>    Bij_;

    std::vector<bool>     is_defined_;

    FormatType            format_;
      
    std::vector<String>   names_;
  };
} // namespace BALL

#endif // BALL_MOLMEC_PARAMETER_LENNARDJONES_H