Changes in src/Graph/BondGraph.cpp [db7e6d:829761]

File:

• src/Graph/BondGraph.cpp (modified) (6 diffs)

src/Graph/BondGraph.cpp

@@ -26 +26 @@
 #include "Graph/BondGraph.hpp"
 #include "Box.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/Info.hpp"
 #include "CodePatterns/Log.hpp"
@@ -32 +32 @@
 #include "CodePatterns/Verbose.hpp"
 #include "molecule.hpp"
-#include "parser.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
+#include "Fragmentation/MatrixContainer.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "World.hpp"
@@ -39 +39 @@
 
 const double BondGraph::BondThreshold = 0.4;   //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii
+
+BondGraph::BondGraph() :
+    BondLengthMatrix(NULL),
+    IsAngstroem(true)
+{}
 
 BondGraph::BondGraph(bool IsA) :
@@ -47 +52 @@
 BondGraph::~BondGraph()
 {
+  CleanupBondLengthTable();
+}
+
+void BondGraph::CleanupBondLengthTable()
+{
   if (BondLengthMatrix != NULL) {
     delete(BondLengthMatrix);
@@ -63 +73 @@
     LOG(1, "MatrixContainer for Bond length already present, removing.");
     delete(BondLengthMatrix);
+    BondLengthMatrix = NULL;
   }
   TempContainer = new MatrixContainer;
@@ -222 +233 @@
 }
 
+bool BondGraph::operator==(const BondGraph &other) const
+{
+  if (IsAngstroem != other.IsAngstroem)
+    return false;
+  if (((BondLengthMatrix != NULL) && (other.BondLengthMatrix == NULL))
+      || ((BondLengthMatrix == NULL) && (other.BondLengthMatrix != NULL)))
+    return false;
+  if ((BondLengthMatrix != NULL) && (other.BondLengthMatrix != NULL))
+    if (*BondLengthMatrix != *other.BondLengthMatrix)
+      return false;
+  return true;
+}