Changeset c1b4a4 for molecuilder/src/molecule_graph.cpp

Timestamp:

Nov 3, 2009, 4:34:31 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

a3ffb44

Parents:

08b88b

Message:

"not working parsed molecule into subgraph splitting"-BUG fixed, BugFinder branch can be closed.

• config::Load() - atoms were not in the right order for MaxOrder-test (12). Hence, the BondFragmentAdjacency could not be parsed. Now, we just take the subgraphs as the association of each atom to a molecule, i.e. we make a list and then re-link each atom to its new connected subgraph molecule, which is returned as the MoleculeListClass.

other fixes:

• BondGraph::SetMaxDistanceToMaxOfCovalentRadii() - parses the molecule and set to max of covalent radii of elements found therein
• BondGraph::ConstructBondGraph() - SetMaxDistanceToMaxOfCovalentRadii() called before CreateAdjacencyList() to have current max_distance
• BUGFIX: molecule::CreateAdjacencyList() - BondCount was not set to zero after cleaning of list
• FIX: CreateFatherLookupTable() - as we use Calloc(), initialization to NULL was unnecessary

File:

• molecuilder/src/molecule_graph.cpp (modified) (1 diff)

molecuilder/src/molecule_graph.cpp

@@ -121 +121 @@
     removewithoutcheck(Binder);
   }
+  BondCount = 0;
 
   // count atoms in molecule = dimension of matrix (also give each unique name and continuous numbering)