hydrogenBond.h

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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Slick-development Team, Marcel Schumann $
// ----------------------------------------------------
 
#ifndef BALL_SCORING_COMPONENTS_HYDROGENBOND_H
#define BALL_SCORING_COMPONENTS_HYDROGENBOND_H
 
#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/DATATYPE/options.h>
#include <BALL/SCORING/COMPONENTS/fresnoTypes.h>
 
namespace BALL
{
  class BALL_EXPORT HydrogenBond : public ScoringComponent
  {
    public:
      struct Option
      {
        static const char* HB_IDEAL_LENGTH;

        static const char* HB_IDEAL_ANGLE;

        static const char* HB_DIST_LOWER;

        static const char* HB_DIST_UPPER;

        static const char* HB_ANG_LOWER;

        static const char* HB_ANG_UPPER;

        static const char* VERBOSITY;
      };

      struct Default
      {
        static const float HB_IDEAL_LENGTH;

        static const float HB_IDEAL_ANGLE;

        static const float HB_DIST_LOWER;

        static const float HB_DIST_UPPER;

        static const float HB_ANG_LOWER;

        static const float HB_ANG_UPPER;

        static const Size VERBOSITY;
      };
 
      enum Mode
      {
        LIGAND_HYDROGENS,
        RECEPTOR_HYDROGENS,
        ALL_HYDROGENS
      };
 
      //BALL_CREATE(HydrogenBond)


      HydrogenBond(Mode mode)
        throw();

      HydrogenBond(ScoringFunction& sf, Mode mode)
        throw();

      HydrogenBond(ScoringComponent& sc, Mode mode)
        throw();

      HydrogenBond(const HydrogenBond& fhb)
        throw();

      virtual ~HydrogenBond()
        throw();



      const HydrogenBond& operator = (const HydrogenBond& fhb)
        throw();

      virtual void clear()
        throw();


 
      bool operator == (const HydrogenBond& fhb) const
        throw();



      virtual bool setup();
 
      void setupLigand();

      void enableChargeEvaluation(bool b);

 
      virtual double updateScore();

      void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
 
    private:
      /*_ This vector contains all possible hydrogen bonds. It is created
      * during each call of update(). Pairs are always of the form (hydrogen,
      * acceptor). The donor can be found easily by following the only bond
      * of the hydrogen.
      */
      std::vector< std::pair<const Atom*, const Atom*> > possible_hydrogen_bonds_;
 
      double factor_;
 
      double h_bond_distance_lower_;
 
      double h_bond_distance_upper_;
 
      double h_bond_angle_lower_;
 
      double h_bond_angle_upper_;
 
      /*_ The ideal hbond length.
      */
      double ideal_hbond_length_;
 
      /*_ The ideal hbond angle.
      */
      double ideal_hbond_angle_;
 
      Size verbosity_;
 
      Size getType(Atom* atom);
 
      FresnoTypes* receptor_fresno_types_;
      FresnoTypes* ligand_fresno_types_;
 
      Mode mode_;
 
      bool charge_evaluation_enabled_;
  };
}
 
#endif // BALL_SCORING_COMPONENTS_HYDROGENBOND_H