buriedPolar.h

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

#ifndef BALL_SCORING_COMPONENTS_BURIEDPOLAR_H
#define BALL_SCORING_COMPONENTS_BURIEDPOLAR_H

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


namespace BALL
{
  class BALL_EXPORT BuriedPolar
    : public ScoringComponent
  {
    public:
      struct Option
      {
        static const char* BP_R1_OFFSET;
        static const char* BP_R2_OFFSET;
        static const char* VERBOSITY;
      };

      struct Default
      {
        static const float BP_R1_OFFSET;
        static const float BP_R2_OFFSET;
        static const Size VERBOSITY;
      };


      BuriedPolar(ScoringFunction& sf);

      BuriedPolar(const BuriedPolar& bp);

      virtual ~BuriedPolar();



      const BuriedPolar& operator = (const BuriedPolar& bp);

      void clear();



      bool setup();

      void setupLigand();



      double updateScore();

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

    private:
      AtomPairVector possible_buried_polar_interactions_;

      double factor_;

      /*_ 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_;

      Size verbosity_;

      Size getType(Atom* atom);

      bool isBackboneAtom(const Atom* atom);

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

#endif // BALL_SCORING_COMPONENTS_BURIEDPOLAR_H