Changes in src/molecule.hpp [ac9b56:520c8b]

File:

• src/molecule.hpp (modified) (4 diffs)

src/molecule.hpp

@@ -33 +33 @@
 #include "tesselation.hpp"
 #include "Patterns/Observer.hpp"
-#include "Patterns/Cacheable.hpp"
 
 /****************************************** forward declarations *****************************/
@@ -106 +105 @@
     char name[MAXSTRINGSIZE];         //!< arbitrary name
 
-  private:
-    Cacheable<string> formula;
-
 public:
   molecule(const periodentafel * const teil);
@@ -116 +112 @@
   const std::string getName();
   void setName(const std::string);
-  const std::string getFormula();
-  std::string calcFormula();
 
   // re-definition of virtual functions from PointCloud
@@ -283 +277 @@
   int FragmentMolecule(int Order, config *configuration);
   bool CheckOrderAtSite(bool *AtomMask, Graph *GlobalKeySetList, int Order, int *MinimumRingSize, char *path = NULL);
-  bool StoreBondsToFile(char *path);
   bool StoreAdjacencyToFile(char *path);
   bool CheckAdjacencyFileAgainstMolecule(char *path, atom **ListOfAtoms);