SCORING/COMPONENTS/solvation.h

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

#ifndef BALL_SCORING_COMPONENTS_SOLVATION_H
#define BALL_SCORING_COMPONENTS_SOLVATION_H

#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <map>


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

      virtual void update(const AtomPairVector& pair_vector);

      virtual double updateScore();

    private:
      AtomPairVector pair_vector_;

    protected:
      std::map<String, double> solvation_parameters;
      std::map<String, double> solvation_volumes;
  };
}

#endif // BALL_SCORING_COMPONENTS_SOLVATION_H