Changeset a83171 for molecuilder/src/molecule_graph.cpp

Timestamp:

Mar 3, 2010, 2:53:07 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

328418d, 3d575e

Parents:

bd506d

git-author:

Frederik Heber <heber@…> (03/03/10 14:46:13)

git-committer:

Frederik Heber <heber@…> (03/03/10 14:53:07)

Message:

Default molecule name can be set via command line, BUGFIX: molecule::DepthFirstSearchAnalysis() seg'faulted on no atoms.

Allow '-I' on empty configs:

• molecule::DepthFirstSearchAnalysis(): check whether AtomCount==0
• molecule::molecule(): name is now not 'none' but copied from World::DefaultName
• MoleculeListClass::DissectMoleculeIntoConnectedSubgraphs():
  • Check for false from BondGraph::ConstructBondGraph()
  • Check for Subgraphs or its successor being NULL
• ParseCommandLineOptions(): first molecule only set active if molecules is not empty.

new case 'X' for setting default molecule name:

• new member variable World::DefaultName
• constructor of molecule uses this default name
• case 'X' in ParseCommandLineOptions() added for setting default name

File:

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

molecuilder/src/molecule_graph.cpp

@@ -495 +495 @@
   bond *Binder = NULL;
 
+  if (AtomCount == 0)
+    return SubGraphs;
   Log() << Verbose(0) << "Begin of DepthFirstSearchAnalysis" << endl;
   DepthFirstSearchAnalysis_Init(DFS, this);