CHPI.h

// $Id: CHPI.h,v 1.2.10.1 2007/08/07 16:16:15 bertsch Exp $ 
// Molecular Mechanics: SLICK force field, CH---pi interaction

#ifndef BALL_SCORING_COMPONENTS_CHPI_H
#define BALL_SCORING_COMPONENTS_CHPI_H

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

namespace BALL
{

  class CHPI
    : public ScoringComponent
  { 
    public:
      
      class AromaticRing
      {
        public:

          AromaticRing()
            ;

          AromaticRing(const AromaticRing& aromatic_ring)
            ;

          AromaticRing(const std::vector<Atom*>& atoms)
            ;

          const Vector3& getCentre() const
            ;

          const Vector3& getNormalVector() const
            ;

          void setRing(const std::vector<Atom*>& atoms)
            ;

          // accessors for the private data members
          const std::vector<Atom*>& getRing() const 
            ;

          void dump(std::ostream& s = std::cout) const
            ;

        private:

          //_ A hash set containing pointers to all ring atoms:
          std::vector<Atom*> ring_atoms_;

          //_ The centre of the aromatic ring.
          Vector3 centre_;

          //_ The normal vector of the ring plane.
          Vector3 normal_vector_;

          //_
          void computeCentre_()
            ;

          //_
          void computeNormalVector_()
            ;

      };

  
      class CHGroup
      {
        public: 

          CHGroup()
            ;

          ~CHGroup()
            ;

          CHGroup(const CHGroup& CH_groups)
            ;

          CHGroup (const Atom* C_atom, const Atom* H_atom)
            ;

          void setCAtom(const Atom* C_atom)
            ;

          void setHAtom(const Atom* H_atom)
            ;

          void setAtoms(const Atom* C_atom, const Atom* H_atom)
            ;

          const Atom* getHAtom() const 
            
          { 
            return(H_atom_);
          }

          const Atom* getCAtom() const 
            
          {
            return(C_atom_);
          } 

          void dump(std::ostream& s = std::cout) const
            ;

        private :

          //_
          const Atom* H_atom_;

          //_
          const Atom* C_atom_;

      };


      struct Option
      {

        static const String VERBOSITY;

        static const String CX_DISTANCE_UPPER;

        static const String CHX_ANGLE_LOWER;

        static const String HX_PROJECTED_DISTANCE_LOWER;

        static const String HX_PROJECTED_DISTANCE_UPPER;

        static const String DISTANCE_TOLERANCE;

        static const String ANGLE_TOLERANCE;

        static const String LIMIT;

        static const String CREATE_INTERACTION_FILE;

      };


      struct Default
      {

        static const Size VERBOSITY;

        static const float CX_DISTANCE_UPPER;

        static const float CHX_ANGLE_LOWER;

        static const float HX_PROJECTED_DISTANCE_LOWER;

        static const float HX_PROJECTED_DISTANCE_UPPER;

        static const float DISTANCE_TOLERANCE;

        static const float ANGLE_TOLERANCE;

        static const float LIMIT;

        static const bool CREATE_INTERACTION_FILE;

      };



      CHPI()
        ;

      CHPI(ScoringFunction& sf)
        ;

      CHPI(const CHPI& chpi)
        ;

      virtual ~CHPI()
        ;



      const CHPI& operator = (const CHPI& chpi)
        ;

      virtual void clear()
        ;



      bool operator == (const CHPI& chpi) const
        ;



      virtual bool setup()
        ;

      virtual double calculateScore()
        ;

      Options options;

    private:

      //_ A vector containing all possible interactions between aliphatic
      //_ C-H groups in the sugar and aromatic rings in the receptor.
      std::vector< std::pair<const AromaticRing*, const CHGroup*> > possible_interactions_;

      //_ A vector containing all aliphatic C-H groups of the ligand.
      std::vector<CHGroup> all_CH_groups_;

      //_ A vector containing all aromatic rings of the receptor.
      std::vector<AromaticRing> all_aromatic_rings_;

      //_
      float CX_distance_upper_;

      //_
      float CHX_angle_lower_;

      //_
      float HX_projected_distance_lower_;

      //_
      float HX_projected_distance_upper_;

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

      //_ A limit for ignoring interactions that have only very small
      //_ scores
      float limit_;

      //_ Verbosity of the code
      Size verbosity_;

      //_ Flag for writing HIN file containing pseudomolecules for the CHPI
      //_ interactions found in the system
      bool write_interactions_file_;

  };


  
} // namespace BALL

#endif // BALL_SCORING_COMPONENTS_CHPI_H

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