source: src/Bond/bond.hpp@ 50e4e5

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Last change on this file since 50e4e5 was db7e6d, checked in by Frederik Heber <heber@…>, 13 years ago

BondedParticle:: register and unregister are private.

  • adding and removing bonds is possible via addBond(), removeBond().
  • this wat we encapsulate the register and unregister and make sure that never a lone bond remains at one side.
  • adapted:
  • Register and UnregisterBond are OBSERVEd.
  • bond::Contains() is const member function now
  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * Bond.hpp
3 *
4 * Created on: Aug 3, 2009
5 * Author: heber
6 */
7
8#ifndef BOND_HPP_
9#define BOND_HPP_
10
11using namespace std;
12
13/*********************************************** includes ***********************************/
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "Bond/GraphEdge.hpp"
21
22/****************************************** forward declarations *****************************/
23
24class atom;
25class ParticleInfo;
26
27/********************************************** declarations *******************************/
28
29/** Bonds between atoms.
30 * Class incorporates bonds between atoms in a molecule.
31 * Note that we regard bond always as something in a molecule,
32 * as it is the glue making up the connected subgraph and
33 * hence the molecule. Thus, bonds belong globally to the molecule
34 * (and are free'd there) and only locally to the atom class.
35 */
36class bond : public GraphEdge
37{
38 public:
39 atom *leftatom; //!< first bond partner
40 atom *rightatom; //!< second bond partner
41 int HydrogenBond; //!< Number of hydrogen atoms in the bond
42 int BondDegree; //!< single, double, triple, ... bond
43
44 atom * GetOtherAtom(const ParticleInfo * const Atom) const;
45
46 bool Contains(const ParticleInfo * const ptr) const;
47 bool Contains(const int nr) const;
48 double GetDistance() const;
49 double GetDistanceSquared() const;
50
51 bond();
52 bond(atom *left, atom *right, const int degree=1);
53 ~bond();
54};
55
56ostream & operator << (ostream &ost, const bond &b);
57
58#endif /* BOND_HPP_ */
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