Changes in src/molecule.hpp [273382:eddea2]

File:

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

src/molecule.hpp ¶

@@ -35 +35 @@
 #include "Patterns/Observer.hpp"
 #include "Patterns/Cacheable.hpp"
+
+#include "Descriptors/MoleculeDescriptor_impl.hpp"
 
 /****************************************** forward declarations *****************************/
@@ -89 +91 @@
   friend void DeleteMolecule(molecule *);
   public:
-    double cell_size[6];//!< cell size
     const periodentafel * const elemente; //!< periodic table with each element
     atom *start;        //!< start of atom list
@@ -248 +249 @@
   Vector * DetermineCenterOfGravity();
   Vector * DetermineCenterOfAll() const;
+  Vector * DetermineCenterOfBox() const;
   void SetNameFromFilename(const char *filename);
   void SetBoxDimension(Vector *dim);
@@ -293 +295 @@
   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 StoreBondsToFile(char *path, char *filename);
+  bool StoreAdjacencyToFile(char *path, char *filename);
   bool CheckAdjacencyFileAgainstMolecule(char *path, atom **ListOfAtoms);
   bool ParseOrderAtSiteFromFile(char *path);