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