Changeset b0ee98 for molecuilder/src/molecule.hpp

Timestamp:

Oct 17, 2009, 7:47:58 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

872b51

Parents:

aec775

Message:

Refactored CreateAdjacencyList().

• new auxiliary functions: molecule::CorrectBondDegree(), molecule::OutputBondsList() and molecule::CountAtomsBonds()
• CreateAdjacencyList() makes use of the above and the bond finding is implemented now via LinkedCell list, however with an additional TesselPoint::nr to atom* list (which is just a temporary fix until a thought comes up how to have LinkedCell of atom * in the first place).

File:

• molecuilder/src/molecule.hpp (modified) (1 diff)

molecuilder/src/molecule.hpp

@@ -248 +248 @@
   void CreateAdjacencyList(ofstream *out, double bonddistance, bool IsAngstroem);
   void CreateListOfBondsPerAtom(ofstream *out);
+  int CorrectBondDegree(ofstream *out);
+  void OutputBondsList(ofstream *out);
+  int CountAtomsBonds(int nr);
+
 
   // Graph analysis