source: src/Atom/atom_bondedparticle.hpp@ fbf143

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Last change on this file since fbf143 was d948b4, checked in by Frederik Heber <heber@…>, 13 years ago

atom_bondedparticle::addBond() returns no longer const bond::ptr.

  • this comes in the way when we want to set the bond degree right away.
  • also added convenience functions for addBond() and removedBond() that act on the current time step.
  • Property mode set to 100644
File size: 2.2 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 int CorrectBondDegree();
57 void resetBondDegree();
58 void OutputBondOfAtom(std::ostream &ost) const;
59 void OutputBonds(ofstream * const BondFile) const;
60 void OutputOrder(ofstream *file) const;
61
62 std::ostream & operator << (std::ostream &ost) const;
63
64protected:
65 bool RegisterBond(const unsigned int _step, bond::ptr const Binder);
66 bool UnregisterBond(const unsigned int _step, bond::ptr const Binder);
67
68 int ContainsBondAtStep(bond::ptr Binder) const;
69
70private:
71 unsigned int findBondsStep(bond::ptr const Binder) const;
72 BondList::const_iterator findBondPartnerAtStep(
73 const unsigned int _step,
74 BondedParticle * const Partner) const;
75};
76
77std::ostream & operator << (std::ostream &ost, const BondedParticle &a);
78
79#endif /* ATOM_BONDEDPARTICLE_HPP_ */
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