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