Changes in src/molecule.hpp [e138de:8ab0407]

File:

• src/molecule.hpp (modified) (3 diffs)

src/molecule.hpp

@@ -106 +106 @@
 
   // re-definition of virtual functions from PointCloud
+  const char * const GetName() const;
   Vector *GetCenter() const ;
   TesselPoint *GetPoint() const ;
   TesselPoint *GetTerminalPoint() const ;
+  int GetMaxId() const;
   void GoToNext() const ;
   void GoToPrevious() const ;
@@ -267 +269 @@
   int FragmentMolecule(int Order, config *configuration);
   bool CheckOrderAtSite(bool *AtomMask, Graph *GlobalKeySetList, int Order, int *MinimumRingSize, char *path = NULL);
-  bool StoreAdjacencyToFile(char *path);
+  bool StoreBondsToFile(char *path, char *filename);
+  bool StoreAdjacencyToFile(char *path, char *filename);
   bool CheckAdjacencyFileAgainstMolecule(char *path, atom **ListOfAtoms);
   bool ParseOrderAtSiteFromFile(char *path);
@@ -321 +324 @@
   void Enumerate(ofstream *out);
   void Output(ofstream *out);
-  void DissectMoleculeIntoConnectedSubgraphs(molecule * const mol, config * const configuration);
+  void DissectMoleculeIntoConnectedSubgraphs(const periodentafel * const periode, config * const configuration);
+  int CountAllAtoms() const;
 
   // merging of molecules