Changeset a83171 for molecuilder/src/builder.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/builder.cpp (modified) (3 diffs)

molecuilder/src/builder.cpp

@@ -1480 +1480 @@
             Log() << Verbose(0) << "\t-v\t\tsets verbosity (more is more)." << endl;
             Log() << Verbose(0) << "\t-V\t\tGives version information." << endl;
+            Log() << Verbose(0) << "\t-X\t\tset default name of a molecule." << endl;
             Log() << Verbose(0) << "Note: config files must not begin with '-' !" << endl;
             return (1);
@@ -1518 +1519 @@
             Log() << Verbose(0) << "I won't parse trajectories." << endl;
             configuration.FastParsing = true;
+            break;
+          case 'X':
+            {
+              char **name = &(World::get()->DefaultName);
+              delete[](*name);
+              const int length = strlen(argv[argptr]);
+              *name = new char[length+2];
+              strncpy(*name, argv[argptr], length);
+              Log() << Verbose(0) << "Default name of new molecules set to " << *name << "." << endl;
+            }
             break;
           default:   // no match? Step on
@@ -1709 +1720 @@
                   }
               }
-              if (mol == NULL) {
+              if ((mol == NULL) && (!molecules->ListOfMolecules.empty())) {
                 mol = *(molecules->ListOfMolecules.begin());
-                mol->ActiveFlag = true;
+                if (mol != NULL)
+                  mol->ActiveFlag = true;
               }
               break;