aromaticRingStacking.h

// $id$

// THIS IS PRELIMINARY AND UNTESTED CODE! Use at your own risk.

#ifndef BALL_SCORING_COMPONENTS_AROMATIC_RING_STACKING_H
#define BALL_SCORING_COMPONENTS_AROMATIC_RING_STACKING_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 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()
      ;

    virtual bool setup()
      ;

    virtual double  calculateScore()
      ;

    private:

    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_;

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

  };

}


#endif // BALL_MOLMEC_SLICK_SLICK_AROMATIC_RING_STACKING_H

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