aromaticRingStacking.h

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

#ifndef BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
#define BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H

#include <BALL/QSAR/aromaticityProcessor.h>
#include <BALL/QSAR/ringPerceptionProcessor.h>
#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/DATATYPE/options.h>

#include <BALL/SCORING/COMPONENTS/CHPI.h>

namespace BALL
{
  class BALL_EXPORT AromaticRingStacking
    : public ScoringComponent
  {
    public:
      struct Option
      {
        static const String VERBOSITY;
        static const String F2F_PLANE_DISTANCE_LOWER;
        static const String F2F_PLANE_DISTANCE_UPPER;
        static const String F2F_LATERAL_DISPLACEMENT_LOWER;
        static const String F2F_LATERAL_DISPLACEMENT_UPPER;
        static const String F2E_CENTER_DISTANCE_LOWER;
        static const String F2E_CENTER_DISTANCE_UPPER;
        static const String SCORING_TOLERANCE;
      };

      struct Default
      {
        static const Size VERBOSITY;
        static const float F2F_PLANE_DISTANCE_LOWER;
        static const float F2F_PLANE_DISTANCE_UPPER;
        static const float F2F_LATERAL_DISPLACEMENT_LOWER;
        static const float F2F_LATERAL_DISPLACEMENT_UPPER;
        static const float F2E_CENTER_DISTANCE_LOWER;
        static const float F2E_CENTER_DISTANCE_UPPER;
        static const float SCORING_TOLERANCE;
      };

      AromaticRingStacking();

      AromaticRingStacking(ScoringFunction& sf);

      AromaticRingStacking(const AromaticRingStacking& ars);

      ~AromaticRingStacking();

      void clear();

      virtual bool setup(Options& options);

      void setupLigand();

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

      virtual double updateScore();

    private:
      TimeStamp update_time_stamp_;

      std::vector< std::pair<const CHPI::AromaticRing*, const CHPI::AromaticRing*> > possible_interactions_;

      std::vector<CHPI::AromaticRing*> receptor_rings_;

      std::vector<CHPI::AromaticRing*> ligand_rings_;

      float f2f_plane_distance_lower_;
      float f2f_plane_distance_upper_;
      float f2f_lateral_displacemant_lower_;
      float f2f_lateral_displacemant_upper_;
      float f2e_center_distance_lower_;
      float f2e_center_distance_upper_;

      //_ The tolerance for judging angles to be "equal"
      float angle_tolerance_;

      float distance_cutoff_;

      //_ The tolerance area for creating scores instead of simply counted
      //_ interactions.
      float scoring_tolerance_;

      bool valid_;

      RingPerceptionProcessor rp_;
      AromaticityProcessor ap_;
  };
}

#endif // BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H