source: src/Bond/bond.hpp@ a39006

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Last change on this file since a39006 was 3f7587, checked in by Frederik Heber <heber@…>, 14 years ago

Made bond also an Observable.

  • for the moment this is not used.
  • 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/bond_observable.hpp"
21#include "Bond/GraphEdge.hpp"
22
23/****************************************** forward declarations *****************************/
24
25class atom;
26class ParticleInfo;
27
28/********************************************** declarations *******************************/
29
30/** Bonds between atoms.
31 * Class incorporates bonds between atoms in a molecule.
32 * Note that we regard bond always as something in a molecule,
33 * as it is the glue making up the connected subgraph and
34 * hence the molecule. Thus, bonds belong globally to the molecule
35 * (and are free'd there) and only locally to the atom class.
36 */
37class bond : public GraphEdge, public BondObservable
38{
39 public:
40 atom *leftatom; //!< first bond partner
41 atom *rightatom; //!< second bond partner
42 int HydrogenBond; //!< Number of hydrogen atoms in the bond
43 int BondDegree; //!< single, double, triple, ... bond
44
45 atom * GetOtherAtom(const ParticleInfo * const Atom) const;
46
47 bool Contains(const ParticleInfo * const ptr) const;
48 bool Contains(const int nr) const;
49 double GetDistance() const;
50 double GetDistanceSquared() const;
51
52 bond();
53 bond(atom *left, atom *right, const int degree=1);
54 ~bond();
55};
56
57ostream & operator << (ostream &ost, const bond &b);
58
59#endif /* BOND_HPP_ */
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