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