source: src/Atom/atom_bondedparticle.hpp@ 70f2a1

Action_Thermostats Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 70f2a1 was c6719d, checked in by Frederik Heber <heber@…>, 9 years ago

FIX: atom_bondedparticle signatures changed to more const versions.

  • added getBond() for obtaining bond in const manner.
  • Property mode set to 100644
File size: 2.3 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
[c6719d]46 bond::ptr addBond(const unsigned int _step, BondedParticle* const Partner);
47 bond::ptr addBond(BondedParticle* const Partner);
48 bond::ptr getBondAtStep(const unsigned int _step, const BondedParticle* const Partner) const;
49 bond::ptr getBond(const BondedParticle* const Partner) const;
50 void removeBond(const unsigned int _step, BondedParticle* const Partner);
51 void removeBond(BondedParticle* const Partner);
[7d82a5]52 void removeBond(bond::ptr &binder);
[5e2f80]53 void removeAllBonds();
[cc9119]54 void removeAllBonds(const unsigned int _step);
[f01769]55 bool IsBondedTo(const unsigned int _step, const BondedParticle * const BondPartner) const;
[583081]56 void ClearBondsAtStep(const unsigned int _step);
[6b919f8]57 int CountBonds() const;
[4b5cf8]58 void OutputBondOfAtom(std::ostream &ost) const;
[1f1b23]59 void OutputBonds(ofstream * const BondFile) const;
[b453f9]60 void OutputOrder(ofstream *file) const;
[6b919f8]61
[d74077]62 std::ostream & operator << (std::ostream &ost) const;
63
[db7e6d]64protected:
[88c8ec]65 bool RegisterBond(const unsigned int _step, bond::ptr const Binder);
[7d82a5]66 bool UnregisterBond(const unsigned int _step, bond::ptr const Binder);
[db7e6d]67
[c6719d]68 int ContainsBondAtStep(const bond::ptr Binder) const;
[6b919f8]69
[7d82a5]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;
[6b919f8]75};
76
[d74077]77std::ostream & operator << (std::ostream &ost, const BondedParticle &a);
[6b919f8]78
79#endif /* ATOM_BONDEDPARTICLE_HPP_ */
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