fragmentationalSolvation.h

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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
 
#ifndef BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
#define BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
 
#include <BALL/SCORING/COMPONENTS/solvation.h>
 
 
namespace BALL
{
  class BALL_EXPORT FragmentationalSolvation : public Solvation
  {
    public:
      FragmentationalSolvation(ScoringFunction& sf);
 
      void update(const AtomPairVector& pair_vector);
 
      double updateScore();
 
    private:
      double getDesolvatedFraction(const Atom* it, const HashGrid3<Atom*>* hashgrid);
 
      Vector3 getAtomCell(Atom* atom, const HashGrid3<Atom*>* hashgrid);
  };
}
 
#endif // BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H