source: src/FunctionApproximation/Subgraph/PotentialGraph.hpp@ 6cfb22a

Fix_FitPotential_needs_atomicnumbers
Last change on this file since 6cfb22a was ddb998, checked in by Frederik Heber <heber@…>, 9 years ago

tempcommit: Renamed PotentialSubgraph -> PotentialGraph.

  • Property mode set to 100644
File size: 1.1 KB
Line 
1/*
2 * PotentialGraph.hpp
3 *
4 * Created on: Oct 3, 2016
5 * Author: heber
6 */
7
8
9#ifndef POTENTIALS_POTENTIALGRAPH_HPP_
10#define POTENTIALS_POTENTIALGRAPH_HPP_
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <vector>
18
19#include "FunctionApproximation/Subgraph/SubgraphEdge.hpp"
20
21/** This class contains the specific definition of a subgraph that a specific
22 * empirical potential models. Note that the graph is undirected.
23 */
24class PotentialGraph
25{
26public:
27
28 //!> typedef for vector of edges
29 typedef std::vector<SubgraphEdge> edges_t;
30
31 /** Default cstor of class PotentialGraph.
32 *
33 */
34 PotentialGraph()
35 {}
36
37 /** Cstor of class PotentialGraph.
38 *
39 * \param _edges list of edges
40 */
41 PotentialGraph(const edges_t &_edges) :
42 edges(_edges)
43 {}
44
45 /** Adds an edge to the subgraph.
46 *
47 *\param _edge edge to add
48 */
49 void add_edge(const SubgraphEdge &_edge)
50 { edges.push_back(_edge); }
51
52 /** Const getter for the edge set of the subgraph.
53 *
54 */
55 const edges_t & getEdges() const
56 { return edges; }
57
58private:
59 edges_t edges;
60};
61
62
63#endif /* POTENTIALS_POTENTIALGRAPH_HPP_ */
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