lipophilic.h

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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Slick-development Team, Marcel Schumann $
// ----------------------------------------------------

#ifndef BALL_SCORING_COMPONENTS_LIPOPHILIC_H
#define BALL_SCORING_COMPONENTS_LIPOPHILIC_H

#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/SCORING/COMPONENTS/fresnoTypes.h>


namespace BALL
{
  class BALL_EXPORT Lipophilic  :  public ScoringComponent
  {
    public:
      struct Option
      {
        static const char* LIPO_R1_OFFSET;

        static const char* LIPO_R2_OFFSET;

        static const char* CREATE_INTERACTIONS_FILE;

        static const char* VERBOSITY;
      };

      struct Default
      {
        static const float LIPO_R1_OFFSET;

        static const float LIPO_R2_OFFSET;

        static const bool CREATE_INTERACTIONS_FILE;

        static const Size VERBOSITY;
      };


      Lipophilic(ScoringFunction& sf);

      Lipophilic(const Lipophilic& li);

      virtual ~Lipophilic();



      const Lipophilic& operator = (const Lipophilic& li)
        throw();

      virtual void clear()
        throw();



      bool operator == (const Lipophilic& li) const
        throw();



      bool setup();

      void setupLigand();



      void update(const AtomPairVector& pair_vector);

      double updateScore();


    private:
      /*_
      */
      AtomPairVector possible_lipophilic_interactions_;

      /*_ This length will be added to the sum of the van-der-Waals radii for
          obtaining the lower bound of the scoring function.
      */
      double r1_offset_;

      /*_ The upper bound for the scoring function is obtained by adding a
          constant to the lower bound.
      */
      double r2_offset_;

      bool write_interactions_file_;

      Size verbosity_;

      bool isTypeKnown(Atom* atom);
      Size getType(Atom* atom);

      FresnoTypes* receptor_fresno_types_;
      FresnoTypes* ligand_fresno_types_;
  };
} // namespace BALL

#endif // BALL_SCORING_COMPONENTS_LIPOPHILIC_H