PB.h

Go to the documentation of this file.

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

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

#ifndef BALL_SCORING_COMPONENTS_PB_H
#define BALL_SCORING_COMPONENTS_PB_H

namespace BALL
{
  class BALL_EXPORT PB : public ScoringComponent
  {
    public :
      PB(ScoringFunction& sf);

      ~PB();

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

      double updateScore();

      void setupLigand();

    protected:
      FDPB* pb_solver_;

      System receptor_atoms_;
      System ligand_atoms_;
      System complex_atoms_;
  };
}

#endif // BALL_SCORING_COMPONENTS_PB_H