rotationalEntropy.h

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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------

#ifndef BALL_SCORING_COMPONENTS_ROTATIONALENTROPY_H
#define BALL_SCORING_COMPONENTS_ROTATIONALENTROPY_H

#include <BALL/SCORING/COMMON/scoringComponent.h>


namespace BALL
{
  class BALL_EXPORT RotationalEntropy : public ScoringComponent
  {
    public:

      RotationalEntropy(ScoringFunction& sf);

      double updateScore();

      void setLigandIntraMolecular(bool b);

      void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);

  };
}


#endif // BALL_SCORING_COMPONENTS_ROTATIONALENTROPY_H