amberEvaluation.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
// $Id: amberEvaluation.h,v 1.3.18.2 2007/06/17 07:02:21 oliver Exp $
//
// Author:
//
//
 
#ifndef BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
#define BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
 
#ifndef BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
# include <BALL/SCORING/FUNCTIONS/forceFieldEvaluation.h>
#endif
 
#ifndef BALL_MOLMEC_AMBER_AMBER_H
# include <BALL/MOLMEC/AMBER/amber.h>
#endif
 
namespace BALL
{
    class BALL_EXPORT AmberEvaluation : public ForceFieldEvaluation
    {
      public:
 
        // Default constructor.
        AmberEvaluation()
          throw();
 
        AmberEvaluation(AmberFF& ff)
          throw();
 
        AmberEvaluation(AmberFF& ff, Options& option)
          throw();
 
        virtual ~AmberEvaluation()
          throw();

        void setForceField(ForceField& ff)
          throw();
 
        void setOptions(const Options& options)
          throw();
 
        ForceField& getForceField()
          throw();
 
        const ForceField& getForceField() const
          throw();
 
        Options& getOptions()
          throw();
 
        const Options& getOptions() const
          throw();
 
    };
}
 
#endif // BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H