source: src/atom_bondedparticle.hpp@ 4415da

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Last change on this file since 4415da was 1f1b23, checked in by Frederik Heber <heber@…>, 15 years ago

Possibility to store all bonds to file added.

So far we only could store the adjacency (i.e. atom along with all bond partners per line) to file.
For plotting molecules with pgfplots (and maybe for other purposes too) we need to have single tupels of two per line.
Hence, the following additions were implemented:
  • Property mode set to 100644
File size: 1.3 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 bool RegisterBond(bond *Binder);
40 bool UnregisterBond(bond *Binder);
41 bool IsBondedTo(BondedParticle * const BondPartner);
42 void UnregisterAllBond();
43 int CountBonds() const;
44 int CorrectBondDegree();
45 void OutputBondOfAtom() const;
46 void OutputAdjacency(ofstream * const AdjacencyFile) const;
47 void OutputBonds(ofstream * const BondFile) const;
48 void OutputOrder(ofstream *file) const;
49
50private:
51
52};
53
54
55#endif /* ATOM_BONDEDPARTICLE_HPP_ */
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