forceFieldParameters.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// Molecular Mechanics: general force field parameter class

#ifndef BALL_MOLMEC_FORCEFIELDPARAMETERS_H
#define BALL_MOLMEC_FORCEFIELDPARAMETERS_H

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

#ifndef BALL_FORMAT_PARAMETERS_H
# include <BALL/FORMAT/parameters.h>
#endif

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

namespace BALL 
{
  class AtomTypes;
  
  class BALL_EXPORT ForceFieldParameters
    : public Parameters
  {
    public:

    BALL_CREATE(ForceFieldParameters)

    friend class ForceField;


    ForceFieldParameters();

    ForceFieldParameters(const String& filename);

    ForceFieldParameters(const ForceFieldParameters& force_field_parameter);

    virtual ~ForceFieldParameters()
      ;



    virtual void clear()
      ;

    const ForceFieldParameters& operator = (const ForceFieldParameters& param);
    


    AtomTypes&  getAtomTypes();

    virtual bool init();


      
    virtual bool isValid() const;

    bool operator == (const ForceFieldParameters& param) const;


    protected:

    /*_@name  Protected Members 
    */
    //_@{ 

    /*_ the atom types section
    */
    AtomTypes atom_types_;

    //_@} 
  };
} // namespace BALL

#endif // BALL_MOLMEC_FORCEFIELDPARAMETERS_H

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