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

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 *****************************/
@@ -105 +106 @@
     char name[MAXSTRINGSIZE];         //!< arbitrary name
 
+  private:
+    Cacheable<string> formula;
+
 public:
   molecule(const periodentafel * const teil);
@@ -112 +116 @@
   const std::string getName();
   void setName(const std::string);
+  const std::string getFormula();
+  std::string calcFormula();
 
   // re-definition of virtual functions from PointCloud
@@ -277 +283 @@
   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);