source: src/Fragmentation/Homology/FragmentNode.hpp@ 77b350

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Last change on this file since 77b350 was 8387e0, checked in by Frederik Heber <heber@…>, 12 years ago

Added FragmentNode and FragmentEdge to contain all information for comparing upcoming HomologyGraphs.

  • added unit tests on both contained comparator functions.
  • Property mode set to 100644
File size: 2.0 KB
Line 
1/*
2 * FragmentNode.hpp
3 *
4 * Created on: Sep 24, 2012
5 * Author: heber
6 */
7
8#ifndef FRAGMENTNODE_HPP_
9#define FRAGMENTNODE_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <iosfwd>
17
18/** FragmentNode contains all information important to homology considerations
19 * between fragments.
20 *
21 * This is important to answer whether to fragments have the same structure or
22 * not. Basically, the node simply represents an atom but without any index to
23 * make it indistinguishable from another atom having same number of bonds and
24 * same atomic number.
25 *
26 * Namely, we need:
27 * -# charge/atomic number of the node
28 * -# number of edges connected to this node
29 *
30 * Central is have this class be sortable by having comparison operators defined.
31 */
32class FragmentNode
33{
34 //!> grant output operator access to internals
35 friend std::ostream& operator<<(std::ostream &out, const FragmentNode &node);
36public:
37 /** Default constructor for class FragmentNode.
38 *
39 * Is required to allow placement in STL containers.
40 */
41 FragmentNode() :
42 AtomicNumber(0),
43 ConnectedEdges(0)
44 {}
45
46 /** Constructor for class FragmentNode.
47 *
48 * @param _AtomicNumber atomic number of represented atom
49 * @param _ConnectedEdges number of "bonds" of represented atom
50 */
51 FragmentNode(const size_t _AtomicNumber, const size_t _ConnectedEdges) :
52 AtomicNumber(_AtomicNumber),
53 ConnectedEdges(_ConnectedEdges)
54 {}
55 ~FragmentNode()
56 {}
57
58 FragmentNode& operator=(const FragmentNode &node);
59
60 // comparison operators to allow for sorting
61 bool operator<(const FragmentNode &node) const;
62 bool operator>(const FragmentNode &node) const;
63 bool operator==(const FragmentNode &node) const;
64 bool operator!=(const FragmentNode &node) const {
65 return (!(*this == node));
66 }
67
68private:
69 //!> the atomic number
70 const size_t AtomicNumber;
71 //!> number of connecting edges
72 const size_t ConnectedEdges;
73};
74
75std::ostream& operator<<(std::ostream &out, const FragmentNode &node);
76
77#endif /* FRAGMENTNODE_HPP_ */
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