Changes in src/molecule.hpp [6cfa36:274d45]

File:

• src/molecule.hpp (modified) (2 diffs)

src/molecule.hpp

@@ -93 +93 @@
 
   public:
-    typedef std::set<atom*> atomSet;
+    typedef std::list<atom*> atomSet;
+    typedef std::set<atomId_t> atomIdSet;
     typedef ObservedIterator<atomSet> iterator;
     typedef atomSet::const_iterator const_iterator;
@@ -121 +122 @@
     Cacheable<int>    AtomCount;
     moleculeId_t id;
-    atomSet atoms; //<!set of atoms
+    atomSet atoms; //<!list of atoms
+    atomIdSet atomIds; //<!set of atomic ids to check uniqueness of atoms
   protected:
     //void CountAtoms();