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

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"
 
-/***************************************** Implementations for graph classes ********************************/
+#include <iostream>
+#include <list>
+#include <vector>
 
-///** 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()
-//{
-//};
+/***************************************** Functions for class graph ********************************/
 
 
-//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;
-    }
-  }
-};
-