Changes in src/Graph/BondGraph.hpp [5e2f80:829761]

File:

• src/Graph/BondGraph.hpp (modified) (5 diffs)

src/Graph/BondGraph.hpp

@@ -20 +20 @@
 #include <iosfwd>
 
+#include <boost/serialization/array.hpp>
+
 #include "AtomSet.hpp"
 #include "Bond/bond.hpp"
@@ -26 +28 @@
 #include "CodePatterns/Range.hpp"
 #include "CodePatterns/Verbose.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
+#include "Fragmentation/MatrixContainer.hpp"
 #include "linkedcell.hpp"
 #include "IPointCloud.hpp"
@@ -65 +68 @@
    */
   bool LoadBondLengthTable(std::istream &input);
+
+  /** Removes allocated bond length table.
+   *
+   */
+  void CleanupBondLengthTable();
 
   /** Determines the maximum of all element::CovalentRadius for elements present in \a &Set.
@@ -300 +308 @@
   }
 
+  /** Equality comparator for class BondGraph.
+   *
+   * @param other other instance to compare to
+   * @return true - if equal in every member variable, except static
+   *         \a BondGraph::BondThreshold.
+   */
+  bool operator==(const BondGraph &other) const;
+
+  /** Unequality comparator for class BondGraph.
+   *
+   * @param other other instance to compare to
+   * @return false - if equal in every member variable, except static
+   *         \a BondGraph::BondThreshold.
+   */
+  bool operator!=(const BondGraph &other) const {
+    return !(*this == other);
+  }
+
 private:
-  static const double BondThreshold;
 
   /** Returns the BondLengthMatrix entry for a given index pair.
@@ -383 +408 @@
   }
 
+  bool operator==(const periodentafel &other) const;
+
+  bool operator!=(const periodentafel &other) const {
+    return !(*this == other);
+  }
+
+private:
+  // default constructor for serialization
+  BondGraph();
+
+  friend class boost::serialization::access;
+  // serialization
+  template<class Archive>
+  void serialize(Archive & ar, const unsigned int version)
+  {
+    //ar & const_cast<double &>(BondThreshold);
+    ar & BondLengthMatrix;
+    ar & IsAngstroem;
+  }
+
+  //!> half width of the interval for allowed bond distances
+  static const double BondThreshold;
   //!> Matrix with bond lenth per two elements
   MatrixContainer *BondLengthMatrix;