source: src/Atom/atom_bondedparticle.hpp@ adb51ab

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Last change on this file since adb51ab 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
RevLine 
[6b919f8]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"
[7d82a5]26#include "atom_observable.hpp"
[6b919f8]27#include "atom_particleinfo.hpp"
[7d82a5]28#include "atom_observable.hpp"
[6b919f8]29
30/****************************************** forward declarations *****************************/
31
32class bond;
33
34/********************************************** declarations *******************************/
35
[7d82a5]36class BondedParticle :
37 public BondedParticleInfo,
38 public virtual ParticleInfo,
39 public virtual AtomInfo,
40 public virtual AtomObservable
41{
[6b919f8]42public:
43 BondedParticle();
44 virtual ~BondedParticle();
45
[d948b4]46 bond::ptr addBond(const unsigned int _step, BondedParticle* Partner);
47 bond::ptr addBond(BondedParticle* Partner);
[f63e41]48 void removeBond(const unsigned int _step, BondedParticle* Partner);
[d948b4]49 void removeBond(BondedParticle* Partner);
[7d82a5]50 void removeBond(bond::ptr &binder);
[5e2f80]51 void removeAllBonds();
[cc9119]52 void removeAllBonds(const unsigned int _step);
[073a9e4]53 bool IsBondedTo(const unsigned int _step, BondedParticle * const BondPartner) const;
[583081]54 void ClearBondsAtStep(const unsigned int _step);
[6b919f8]55 int CountBonds() const;
[4b5cf8]56 void OutputBondOfAtom(std::ostream &ost) const;
[1f1b23]57 void OutputBonds(ofstream * const BondFile) const;
[b453f9]58 void OutputOrder(ofstream *file) const;
[6b919f8]59
[d74077]60 std::ostream & operator << (std::ostream &ost) const;
61
[db7e6d]62protected:
[88c8ec]63 bool RegisterBond(const unsigned int _step, bond::ptr const Binder);
[7d82a5]64 bool UnregisterBond(const unsigned int _step, bond::ptr const Binder);
[db7e6d]65
[88c8ec]66 int ContainsBondAtStep(bond::ptr Binder) const;
[6b919f8]67
[7d82a5]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;
[6b919f8]73};
74
[d74077]75std::ostream & operator << (std::ostream &ost, const BondedParticle &a);
[6b919f8]76
77#endif /* ATOM_BONDEDPARTICLE_HPP_ */
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