source: src/Atom/atom_bondedparticle.hpp@ a4dee7

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Last change on this file since a4dee7 was 378fc6b, checked in by Frederik Heber <heber@…>, 13 years ago

Refactored CorrectBondDegree() and resetBondDegree() out of atom_bondedparticle.

  • both functions are for the moment placed in BondGraph but will eventually merge.
  • Property mode set to 100644
File size: 2.1 KB
Line 
1/*
2 * atom_bondedparticle.hpp
3 *
4 * Created on: Oct 19, 2009
5 * Author: heber
6 */
7
8#ifndef ATOM_BONDEDPARTICLE_HPP_
9#define ATOM_BONDEDPARTICLE_HPP_
10
11
12using namespace std;
13
14/*********************************************** includes ***********************************/
15
16// include config.h
17#ifdef HAVE_CONFIG_H
18#include <config.h>
19#endif
20
21#include <fstream>
22#include <list>
23
24#include "atom_atominfo.hpp"
25#include "atom_bondedparticleinfo.hpp"
26#include "atom_observable.hpp"
27#include "atom_particleinfo.hpp"
28#include "atom_observable.hpp"
29
30/****************************************** forward declarations *****************************/
31
32class bond;
33
34/********************************************** declarations *******************************/
35
36class BondedParticle :
37 public BondedParticleInfo,
38 public virtual ParticleInfo,
39 public virtual AtomInfo,
40 public virtual AtomObservable
41{
42public:
43 BondedParticle();
44 virtual ~BondedParticle();
45
46 bond::ptr addBond(const unsigned int _step, BondedParticle* Partner);
47 bond::ptr addBond(BondedParticle* Partner);
48 void removeBond(const unsigned int _step, BondedParticle* Partner);
49 void removeBond(BondedParticle* Partner);
50 void removeBond(bond::ptr &binder);
51 void removeAllBonds();
52 void removeAllBonds(const unsigned int _step);
53 bool IsBondedTo(const unsigned int _step, BondedParticle * const BondPartner) const;
54 void ClearBondsAtStep(const unsigned int _step);
55 int CountBonds() const;
56 void OutputBondOfAtom(std::ostream &ost) const;
57 void OutputBonds(ofstream * const BondFile) const;
58 void OutputOrder(ofstream *file) const;
59
60 std::ostream & operator << (std::ostream &ost) const;
61
62protected:
63 bool RegisterBond(const unsigned int _step, bond::ptr const Binder);
64 bool UnregisterBond(const unsigned int _step, bond::ptr const Binder);
65
66 int ContainsBondAtStep(bond::ptr Binder) const;
67
68private:
69 unsigned int findBondsStep(bond::ptr const Binder) const;
70 BondList::const_iterator findBondPartnerAtStep(
71 const unsigned int _step,
72 BondedParticle * const Partner) const;
73};
74
75std::ostream & operator << (std::ostream &ost, const BondedParticle &a);
76
77#endif /* ATOM_BONDEDPARTICLE_HPP_ */
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