Changes in src/Graph/BondGraph.hpp [42ffb5:0763ce]

File:

• src/Graph/BondGraph.hpp (modified) (2 diffs)

src/Graph/BondGraph.hpp

@@ -359 +359 @@
   }
 
+  /** Checks whether the bond degree for each atom on the set matches with its valency.
+   *
+   * @param Set Range with atoms
+   * @return true - bond degrees match valency, false - bond degree correction is needed
+   */
+  template <class container_type,
+            class iterator_type,
+            class const_iterator_type>
+  bool checkBondDegree(
+      AtomSetMixin<container_type,iterator_type,const_iterator_type> &Set) const
+  {
+    std::set<atom *> allatoms;
+    for(iterator_type AtomRunner = Set.begin(); AtomRunner != Set.end(); ++AtomRunner)
+      allatoms.insert(*AtomRunner);
+    return checkBondDegree(allatoms);
+  }
+
   /** correct bond degree by comparing valence and bond degree.
    * correct Bond degree of each bond by checking both bond partners for a mismatch between valence and current sum of bond degrees,
@@ -472 +489 @@
   }
 
+  bool checkBondDegree(const std::set<atom *> &allatoms) const;
+
   /** Calculates the bond degree for each atom on the set.
    *