source: src/bond.hpp@ 435065

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Last change on this file since 435065 was ce5f05, checked in by Frederik Heber <heber@…>, 14 years ago

Moved Shading and EdgeType from defs.hpp to bond.hpp, getColor from molecule to class bond.

  • Property mode set to 100644
File size: 2.2 KB
Line 
1/*
2 * bond.hpp
3 *
4 * Created on: Aug 3, 2009
5 * Author: heber
6 */
7
8#ifndef BOND_HPP_
9#define BOND_HPP_
10
11using namespace std;
12
13/*********************************************** includes ***********************************/
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20/****************************************** forward declarations *****************************/
21
22class atom;
23class ParticleInfo;
24
25/********************************************** declarations *******************************/
26
27/** Bonds between atoms.
28 * Class incorporates bonds between atoms in a molecule.
29 * Note that we regard bond always as something in a molecule,
30 * as it is the glue making up the connected subgrapgh and
31 * hence the molecule. Thus, bonds belong globally to the molecule
32 * (and are free'd there) and only locally to the atom classs.
33 */
34class bond {
35 public:
36 enum EdgeType { Undetermined, TreeEdge, BackEdge }; //!< edge type in a graph after Depth-First-Search analysis.
37
38 enum Shading { white, lightgray, darkgray, black }; //!< color in Breadth-First-Search analysis
39
40 atom *leftatom; //!< first bond partner
41 atom *rightatom; //!< second bond partner
42 int HydrogenBond; //!< Number of hydrogen atoms in the bond
43 int BondDegree; //!< single, double, triple, ... bond
44 int nr; //!< unique number in a molecule, updated by BondGraph::CreateAdjacencyForList()
45 bool Cyclic; //!< flag whether bond is part of a cycle or not, given in DepthFirstSearchAnalysis()
46 enum EdgeType Type;//!< whether this is a tree or back edge
47
48 atom * GetOtherAtom(const ParticleInfo * const Atom) const;
49
50 bool MarkUsed(const enum Shading color);
51 enum Shading IsUsed();
52 void ResetUsed();
53 bool Contains(const ParticleInfo * const ptr);
54 bool Contains(const int nr);
55 double GetDistance() const;
56 double GetDistanceSquared() const;
57
58 bond();
59 bond(atom *left, atom *right, const int degree=1, const int number=0);
60 ~bond();
61
62 string GetColor(enum Shading color) const;
63
64 private:
65 enum Shading Used; //!< marker in depth-first search, DepthFirstSearchAnalysis()
66};
67
68ostream & operator << (ostream &ost, const bond &b);
69
70#endif /* BOND_HPP_ */
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