Changeset c1b4a4 for molecuilder/src/bondgraph.hpp

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/bondgraph.hpp (modified) (1 diff)

molecuilder/src/bondgraph.hpp

@@ -38 +38 @@
   bool ConstructBondGraph(ofstream * const out, molecule * const mol);
   double GetBondLength(int firstelement, int secondelement);
-  double SetMaxDistanceToMaxOfCovalentRadii(ofstream * const out, const periodentafel * const periode);
+  double SetMaxDistanceToMaxOfCovalentRadii(ofstream * const out, const molecule * const mol);
 
   void BondLengthMatrixMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);