Changeset a83171 for molecuilder/src/moleculelist.cpp

Timestamp:

Mar 3, 2010, 2:53:07 PM (16 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/moleculelist.cpp (modified) (2 diffs)

molecuilder/src/moleculelist.cpp

@@ -786 +786 @@
 
   // 1. dissect the molecule into connected subgraphs
-  configuration->BG->ConstructBondGraph(mol);
+  if (configuration->BG->ConstructBondGraph(mol)) {
+    delete (mol);
+    eLog() << Verbose(1) << "There are no bonds." << endl;
+    return;
+  }
 
   // 2. scan for connected subgraphs
@@ -793 +797 @@
   Subgraphs = mol->DepthFirstSearchAnalysis(BackEdgeStack);
   delete(BackEdgeStack);
+  if ((Subgraphs == NULL) || (Subgraphs->next == NULL)) {
+    delete (mol);
+    eLog() << Verbose(1) << "There are no atoms." << endl;
+    return;
+  }
 
   // 3. dissect (the following construct is needed to have the atoms not in the order of the DFS, but in