hydrogenBond.h

// $Id: hydrogenBond.h,v 1.3 2006/05/17 12:49:15 anker Exp $
// Molecular Mechanics: Fresno force field, hydrogen bond component

#ifndef BALL_SCORING_COMPONENTS_HYDROGENBOND_H
#define BALL_SCORING_COMPONENTS_HYDROGENBOND_H

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

namespace BALL
{

  class 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;

    };




    BALL_CREATE(HydrogenBond)

    

    HydrogenBond()
      ;

    HydrogenBond(ScoringFunction& sf)
      ;

    HydrogenBond(ScoringComponent& sc)
      ;

    HydrogenBond(const HydrogenBond& fhb)
      ;

    virtual ~HydrogenBond()
      ;



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

    virtual void clear()
      ;



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



    virtual bool setup()
      ;



    virtual double calculateScore()
      ;

    const HashMap<const Atom*, Size>& getFresnoTypes()
      ;

    private:

    /*_ This vector contains all possible hydrogen bonds. It is created
     * during the setup process. 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_;

    /*_ A hash map containing all hydrogens and bools indicating whether
     * this hydrigen was already used for scoring a hydrogen bond. At the
     * moment we use the first hydrogen bond we find and hope that this
     * will indeed be the only one contributing to the energy score. This
     * HashMap will only be used by updateEnergy() but we build it in
     * setup().
    */
    HashMap<const Atom*, bool> already_used_;

    /*_
    */
    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_;

    /*_ 
    */
    HashMap<const Atom*, Size> fresno_types;


  };

} // namespace BALL

#endif // BALL_SCORING_COMPONENTS_HYDROGENBOND_H

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