Changes in src/graph.cpp [6ac7ee:f66195]

File:

• src/graph.cpp (modified) (1 diff)

src/graph.cpp

@@ -7 +7 @@
 using namespace std;
 
+#include "atom.hpp"
+#include "bond.hpp"
+#include "config.hpp"
+#include "graph.hpp"
+#include "molecule.hpp"
 
-#include <iostream>
-#include <list>
-#include <vector>
+/***************************************** Implementations for graph classes ********************************/
 
-/***************************************** Functions for class graph ********************************/
+///** Constructor of class Graph.
+// */
+//Graph::Graph()
+//{
+//};
+//
+///** Destructor of class Graph.
+// * Destructor does release memory for nodes and edges contained in its lists as well.
+// */
+//Graph::~Graph()
+//{
+//};
+//
+///** Constructor of class SubGraph.
+// */
+//SubGraph::SubGraph()
+//{
+//};
+//
+///** Destructor of class SubGraph.
+// * Note that destructor does not deallocate either nodes or edges! (this is done by its subgraph!)
+// */
+//SubGraph::~SubGraph()
+//{
+//};
+//
+///** Constructor of class Node.
+// */
+//Node::Node()
+//{
+//};
+//
+///** Destructor of class Node.
+// */
+//Node::~Node()
+//{
+//};
+//
+///** Constructor of class Edge.
+// */
+//Edge::Edge()
+//{
+//};
+//
+///** Destructor of class Edge.
+// */
+//Edge::~Edge()
+//{
+//};
 
 
+//bool operator < (KeySet SubgraphA, KeySet SubgraphB)
+//{
+//  return KeyCompare(SubgraphA, SubgraphB);
+//};
+
+/** Checking whether KeySet is not already present in Graph, if so just adds factor.
+ * \param *out output stream for debugging
+ * \param &set KeySet to insert
+ * \param &graph Graph to insert into
+ * \param *counter pointer to unique fragment count
+ * \param factor energy factor for the fragment
+ */
+void InsertFragmentIntoGraph(ofstream *out, struct UniqueFragments *Fragment)
+{
+  GraphTestPair testGraphInsert;
+
+  testGraphInsert = Fragment->Leaflet->insert(GraphPair (*Fragment->FragmentSet,pair<int,double>(Fragment->FragmentCounter,Fragment->TEFactor)));  // store fragment number and current factor
+  if (testGraphInsert.second) {
+    *out << Verbose(2) << "KeySet " << Fragment->FragmentCounter << " successfully inserted." << endl;
+    Fragment->FragmentCounter++;
+  } else {
+    *out << Verbose(2) << "KeySet " << Fragment->FragmentCounter << " failed to insert, present fragment is " << ((*(testGraphInsert.first)).second).first << endl;
+    ((*(testGraphInsert.first)).second).second += Fragment->TEFactor;  // increase the "created" counter
+    *out << Verbose(2) << "New factor is " << ((*(testGraphInsert.first)).second).second << "." << endl;
+  }
+};
+//void inline InsertIntoGraph(ofstream *out, KeyStack &stack, Graph &graph, int *counter, double factor)
+//{
+//  // copy stack contents to set and call overloaded function again
+//  KeySet set;
+//  for(KeyStack::iterator runner = stack.begin(); runner != stack.begin(); runner++)
+//    set.insert((*runner));
+//  InsertIntoGraph(out, set, graph, counter, factor);
+//};
+
+/** Inserts each KeySet in \a graph2 into \a graph1.
+ * \param *out output stream for debugging
+ * \param graph1 first (dest) graph
+ * \param graph2 second (source) graph
+ * \param *counter keyset counter that gets increased
+ */
+void InsertGraphIntoGraph(ofstream *out, Graph &graph1, Graph &graph2, int *counter)
+{
+  GraphTestPair testGraphInsert;
+
+  for(Graph::iterator runner = graph2.begin(); runner != graph2.end(); runner++) {
+    testGraphInsert = graph1.insert(GraphPair ((*runner).first,pair<int,double>((*counter)++,((*runner).second).second)));  // store fragment number and current factor
+    if (testGraphInsert.second) {
+      *out << Verbose(2) << "KeySet " << (*counter)-1 << " successfully inserted." << endl;
+    } else {
+      *out << Verbose(2) << "KeySet " << (*counter)-1 << " failed to insert, present fragment is " << ((*(testGraphInsert.first)).second).first << endl;
+      ((*(testGraphInsert.first)).second).second += (*runner).second.second;
+      *out << Verbose(2) << "New factor is " << (*(testGraphInsert.first)).second.second << "." << endl;
+    }
+  }
+};
+