source: src/Bond/bond.hpp@ 7c7696

/*
 * Bond.hpp
 *
 *  Created on: Aug 3, 2009
 *      Author: heber
 */

#ifndef BOND_HPP_
#define BOND_HPP_

using namespace std;

/*********************************************** includes ***********************************/

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <boost/shared_ptr.hpp>

#include "types.hpp"

#include "Bond/bond_observable.hpp"
#include "Bond/GraphEdge.hpp"

/****************************************** forward declarations *****************************/

class atom;
class BondedParticle;
class ParticleInfo;

/********************************************** declarations *******************************/

/** Bonds between atoms.
 * Class incorporates bonds between atoms in a molecule.
 * Note that we regard bond always as something in a molecule,
 * as it is the glue making up the connected subgraph and
 * hence the molecule. Thus, bonds belong globally to the molecule
 * (and are free'd there) and only locally to the atom class.
 */
class bond : public GraphEdge, public BondObservable
{
public:
  //!> typedef for a bond ptr
  typedef boost::shared_ptr<bond> ptr;

  atom *leftatom;    //!< first bond partner
  atom *rightatom;  //!< second bond partner
  int HydrogenBond;  //!< Number of hydrogen atoms in the bond

  atom * GetOtherAtom(const ParticleInfo * const Atom) const;

  bool Contains(const ParticleInfo * const ptr) const;
  bool ContainsNr(const int nr) const;
  bool ContainsId(const atomId_t nr) const;
  double GetDistance() const;
  double GetDistanceSquared() const;

  bond();
  bond(atom *left, atom *right, const int degree=1);
  ~bond();

  /** Getter for bond degree.
   *
   * \return degree
   */
  int getDegree() const { return BondDegree; }

  /** Getter for bond degree.
   *
   * \param _degree new degree to set
   */
  void setDegree(const int _degree);

private:
  int BondDegree;    //!< single, double, triple, ... bond

private:
  //!> grant atom_bondedparticle access to unregister function
  friend class BondedParticle;
  void removeAtom(const ParticleInfo * const Atom);
};

ostream & operator << (ostream &ost, const bond &b);

#endif /* BOND_HPP_ */