| 1 | /** \file graph.cpp
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| 2 | *
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| 3 | * Function implementations for the class graph.
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| 4 | *
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| 5 | */
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| 6 |
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| 7 | using namespace std;
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| 8 |
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| 9 | #include "atom.hpp"
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| 10 | #include "bond.hpp"
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| 11 | #include "config.hpp"
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| 12 | #include "graph.hpp"
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| 13 | #include "molecule.hpp"
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| 14 |
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| 15 | /***************************************** Implementations for graph classes ********************************/
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| 16 |
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| 17 | ///** Constructor of class Graph.
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| 18 | // */
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| 19 | //Graph::Graph()
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| 20 | //{
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| 21 | //};
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| 22 | //
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| 23 | ///** Destructor of class Graph.
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| 24 | // * Destructor does release memory for nodes and edges contained in its lists as well.
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| 25 | // */
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| 26 | //Graph::~Graph()
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| 27 | //{
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| 28 | //};
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| 29 | //
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| 30 | ///** Constructor of class SubGraph.
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| 31 | // */
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| 32 | //SubGraph::SubGraph()
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| 33 | //{
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| 34 | //};
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| 35 | //
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| 36 | ///** Destructor of class SubGraph.
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| 37 | // * Note that destructor does not deallocate either nodes or edges! (this is done by its subgraph!)
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| 38 | // */
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| 39 | //SubGraph::~SubGraph()
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| 40 | //{
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| 41 | //};
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| 42 | //
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| 43 | ///** Constructor of class Node.
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| 44 | // */
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| 45 | //Node::Node()
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| 46 | //{
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| 47 | //};
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| 48 | //
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| 49 | ///** Destructor of class Node.
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| 50 | // */
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| 51 | //Node::~Node()
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| 52 | //{
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| 53 | //};
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| 54 | //
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| 55 | ///** Constructor of class Edge.
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| 56 | // */
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| 57 | //Edge::Edge()
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| 58 | //{
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| 59 | //};
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| 60 | //
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| 61 | ///** Destructor of class Edge.
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| 62 | // */
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| 63 | //Edge::~Edge()
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| 64 | //{
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| 65 | //};
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| 66 |
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| 67 |
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| 68 | //bool operator < (KeySet SubgraphA, KeySet SubgraphB)
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| 69 | //{
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| 70 | // return KeyCompare(SubgraphA, SubgraphB);
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| 71 | //};
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| 72 |
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| 73 | /** Checking whether KeySet is not already present in Graph, if so just adds factor.
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| 74 | * \param *out output stream for debugging
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| 75 | * \param &set KeySet to insert
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| 76 | * \param &graph Graph to insert into
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| 77 | * \param *counter pointer to unique fragment count
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| 78 | * \param factor energy factor for the fragment
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| 79 | */
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| 80 | void InsertFragmentIntoGraph(ofstream *out, struct UniqueFragments *Fragment)
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| 81 | {
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| 82 | GraphTestPair testGraphInsert;
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| 83 |
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| 84 | testGraphInsert = Fragment->Leaflet->insert(GraphPair (*Fragment->FragmentSet,pair<int,double>(Fragment->FragmentCounter,Fragment->TEFactor))); // store fragment number and current factor
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| 85 | if (testGraphInsert.second) {
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| 86 | *out << Verbose(2) << "KeySet " << Fragment->FragmentCounter << " successfully inserted." << endl;
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| 87 | Fragment->FragmentCounter++;
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| 88 | } else {
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| 89 | *out << Verbose(2) << "KeySet " << Fragment->FragmentCounter << " failed to insert, present fragment is " << ((*(testGraphInsert.first)).second).first << endl;
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| 90 | ((*(testGraphInsert.first)).second).second += Fragment->TEFactor; // increase the "created" counter
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| 91 | *out << Verbose(2) << "New factor is " << ((*(testGraphInsert.first)).second).second << "." << endl;
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| 92 | }
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| 93 | };
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| 94 | //void inline InsertIntoGraph(ofstream *out, KeyStack &stack, Graph &graph, int *counter, double factor)
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| 95 | //{
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| 96 | // // copy stack contents to set and call overloaded function again
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| 97 | // KeySet set;
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| 98 | // for(KeyStack::iterator runner = stack.begin(); runner != stack.begin(); runner++)
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| 99 | // set.insert((*runner));
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| 100 | // InsertIntoGraph(out, set, graph, counter, factor);
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| 101 | //};
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| 102 |
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| 103 | /** Inserts each KeySet in \a graph2 into \a graph1.
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| 104 | * \param *out output stream for debugging
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| 105 | * \param graph1 first (dest) graph
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| 106 | * \param graph2 second (source) graph
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| 107 | * \param *counter keyset counter that gets increased
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| 108 | */
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| 109 | void InsertGraphIntoGraph(ofstream *out, Graph &graph1, Graph &graph2, int *counter)
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| 110 | {
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| 111 | GraphTestPair testGraphInsert;
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| 112 |
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| 113 | for(Graph::iterator runner = graph2.begin(); runner != graph2.end(); runner++) {
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| 114 | testGraphInsert = graph1.insert(GraphPair ((*runner).first,pair<int,double>((*counter)++,((*runner).second).second))); // store fragment number and current factor
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| 115 | if (testGraphInsert.second) {
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| 116 | *out << Verbose(2) << "KeySet " << (*counter)-1 << " successfully inserted." << endl;
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| 117 | } else {
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| 118 | *out << Verbose(2) << "KeySet " << (*counter)-1 << " failed to insert, present fragment is " << ((*(testGraphInsert.first)).second).first << endl;
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| 119 | ((*(testGraphInsert.first)).second).second += (*runner).second.second;
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| 120 | *out << Verbose(2) << "New factor is " << (*(testGraphInsert.first)).second.second << "." << endl;
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| 121 | }
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| 122 | }
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| 123 | };
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| 124 |
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