Changeset 245826 for molecuilder/src/builder.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/builder.cpp (modified) (3 diffs)

molecuilder/src/builder.cpp

@@ -1451 +1451 @@
       return 1;
     }
-    // 3b. Find config file name and parse if possible
+    // 3b. Find config file name and parse if possible, also BondGraphFileName
     if (argv[1][0] != '-') {
       // simply create a new molecule, wherein the config file is loaded and the manipulation takes place
@@ -1479 +1479 @@
           case 1:
             cout << "new syntax." << endl;
-            configuration.Load(ConfigFileName, periode, mol);
+            configuration.Load(ConfigFileName, BondGraphFileName, periode, mol);
             configPresent = present;
             break;
           case 0:
             cout << "old syntax." << endl;
-            configuration.LoadOld(ConfigFileName, periode, mol);
+            configuration.LoadOld(ConfigFileName, BondGraphFileName, periode, mol);
             configPresent = present;
             break;
@@ -1494 +1494 @@
     } else
       configPresent = absent;
-    // 3c. parse the bond graph file if given
-    configuration.BG = new BondGraph(configuration.GetIsAngstroem());
-    if (configuration.BG->LoadBondLengthTable((ofstream *)&cout, BondGraphFileName)) {
-      cout << Verbose(0) << "Bond length table loaded successfully." << endl;
-    } else {
-      cout << Verbose(0) << "Bond length table loading failed." << endl;
-      return 1;
-    }
     // 4. parse again through options, now for those depending on elements db and config presence
     argptr = 1;