forceFieldEvaluation.h

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

#ifndef BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
#define BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H

#ifndef BALL_SCORING_FUNCTIONS_ENERGETICEVALUATION_H
# include <BALL/SCORING/FUNCTIONS/energeticEvaluation.h>
#endif

#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
# include <BALL/MOLMEC/COMMON/forceField.h>
#endif

namespace BALL
{
    class BALL_EXPORT ForceFieldEvaluation
      : public EnergeticEvaluation
    {
      public:

        ForceFieldEvaluation()
          throw();

        ForceFieldEvaluation(ForceField& ff)
          throw();

        virtual ~ForceFieldEvaluation()
          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();

        virtual std::vector < ConformationSet::Conformation > operator () (ConformationSet& conformations)
          throw(Exception::TooManyErrors);

      protected:

        ForceField* ff_;
        Options     options_;
        bool        delete_force_field_;
    };
}

#endif // BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H