Changeset 5eb05a for molecuilder/src/molecules.hpp

Timestamp:

May 26, 2008, 10:52:00 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

71dc4e

Parents:

ccd028

Message:

molecule::CreateAdjacencyList() now needs IsAngstroem as parameter

This is necessary, as the database values (covalent radii et al) are in Angstroem, hence don't match if we use Bohrradii as length unit instead. CreateAdjacencyList() converts units and now finds correct bond structure and fragments properly.

File:

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

molecuilder/src/molecules.hpp

@@ -279 +279 @@
 
   /// Initialising routines in fragmentation  
-  void CreateAdjacencyList(ofstream *out, double bonddistance);
+  void CreateAdjacencyList(ofstream *out, double bonddistance, bool IsAngstroem);
   void CreateListOfBondsPerAtom(ofstream *out);