source: src/atom_bondedparticle.hpp@ 9d4ff35

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Last change on this file since 9d4ff35 was 5e2f80, checked in by Frederik Heber <heber@…>, 13 years ago

BondedParticle no more hands out non-const ListOfBonds.

  • the few required instances were always for removing all bonds inL
    • GraphCreateAdjacencyAction::performCall(),
    • MoleculeCopyAction::performUndo(),
    • BondGraph::cleanAdjacencyList(),
    • BondGraph::resetBondDegree(),
    • molecule::removeBonds(),
    • MoleculeListClass::AddHydrogenCorrection(),
    • ListOfBondsTest::AddingBondTest().
  • added BondedParticle::removeAllBonds().
  • added BondedParticle::resetBondDegree().
  • BondedParticleInfo::getListOfBonds...() now returns empty list if out of bounds (emptylist is static member variable of the class).
  • ListOfBondsUnitTest runs fine.
  • Property mode set to 100644
File size: 1.7 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_particleinfo.hpp"
27
28/****************************************** forward declarations *****************************/
29
30class bond;
31
32/********************************************** declarations *******************************/
33
34class BondedParticle : public BondedParticleInfo, public virtual ParticleInfo, public virtual AtomInfo {
35public:
36 BondedParticle();
37 virtual ~BondedParticle();
38
39 const bond * addBond(const unsigned int _step, BondedParticle* Partner);
40 void removeBond(bond *binder);
41 void removeAllBonds();
42 bool IsBondedTo(const unsigned int _step, BondedParticle * const BondPartner) const;
43 void ClearBondsAtStep(const unsigned int _step);
44 int CountBonds() const;
45 int CorrectBondDegree();
46 void resetBondDegree();
47 void OutputBondOfAtom(std::ostream &ost) const;
48 void OutputAdjacency(ofstream * const AdjacencyFile) const;
49 void OutputBonds(ofstream * const BondFile) const;
50 void OutputOrder(ofstream *file) const;
51
52 std::ostream & operator << (std::ostream &ost) const;
53
54protected:
55 bool RegisterBond(const unsigned int _step, bond *Binder);
56 bool UnregisterBond(bond *Binder);
57 void UnregisterAllBond(const unsigned int _step);
58
59 int ContainsBondAtStep(bond *Binder) const;
60
61};
62
63std::ostream & operator << (std::ostream &ost, const BondedParticle &a);
64
65#endif /* ATOM_BONDEDPARTICLE_HPP_ */
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