Changeset 245826 for molecuilder/src/molecule_graph.cpp

Timestamp:

Oct 30, 2009, 4:09:29 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

df0520

Parents:

b84ab4

Message:

BondGraph is initialized within config::Load(), as it has to happen after parsing options and before loading molecule. And various fixes.

• FIX: BondGraph::LoadBondLengthTable() - scans into TempContainer, which is later given over to BondLengthMatrix or NULL'd if parsing failed.
• BondGraph::ConstructBondGraph() adapted to above, uses both bonds functions depending on present BondLengthMatrix.
• FIX: BondGraph::GetBondLength() - checks whether BondLengthMatrix is NULL.
• config::Load() and ..LoadOld() get additionally the BondLengthFilename and allocates and parses BondGraph.
• builder.cpp ParseCommandLineOptions() has been adapted to above changes.
• FIX: molecule::CreateAdjacencyList() checks whether bonddistance is > 1. (otherwise quite useless and yielding too many cells).

File:

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

molecuilder/src/molecule_graph.cpp

@@ -122 +122 @@
   *out << Verbose(1) << "AtomCount " << AtomCount << "." << endl;
 
-  if (AtomCount != 0) {
+  if ((AtomCount > 1) && (bonddistance > 1.)) {
     LC = new LinkedCell(this, bonddistance);