Changeset a0fb02 for molecuilder

Timestamp:

Jul 27, 2009, 2:08:27 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

63443f

Parents:

0ac84df

Message:

BUGFIX: ManipulateAtoms() had mol = NULL

• in ManipulateAtoms() the mol was not set to *ListRunner

File:

• molecuilder/src/builder.cpp (modified) (6 diffs)

molecuilder/src/builder.cpp

@@ -878 +878 @@
       for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++)
         if ((*ListRunner)->ActiveFlag) {
-        double bonddistance;
-        clock_t start,end;
-        cout << Verbose(0) << "What's the maximum bond distance: ";
-        cin >> bonddistance;
-        start = clock();
-        mol->CreateAdjacencyList((ofstream *)&cout, bonddistance, configuration->GetIsAngstroem());
-        mol->CreateListOfBondsPerAtom((ofstream *)&cout);
-        end = clock();
-        cout << Verbose(0) << "Clocks for this operation: " << (end-start) << ", time: " << ((double)(end-start)/CLOCKS_PER_SEC) << "s." << endl;
-      }
+          mol = *ListRunner;
+          double bonddistance;
+          clock_t start,end;
+          cout << Verbose(0) << "What's the maximum bond distance: ";
+          cin >> bonddistance;
+          start = clock();
+          mol->CreateAdjacencyList((ofstream *)&cout, bonddistance, configuration->GetIsAngstroem());
+          mol->CreateListOfBondsPerAtom((ofstream *)&cout);
+          end = clock();
+          cout << Verbose(0) << "Clocks for this operation: " << (end-start) << ", time: " << ((double)(end-start)/CLOCKS_PER_SEC) << "s." << endl;
+        }
       break;
 
@@ -1326 +1327 @@
   clock_t start,end;
   int argptr;
+  molecule *mol = NULL;
   strncpy(configuration.databasepath, LocalPath, MAXSTRINGSIZE-1);
-
-  // simply create a new molecule, wherein the config file is loaded and the manipulation takes place
-  molecule *mol = new molecule(periode);
-  mol->ActiveFlag = true;
-  molecules->insert(mol);
 
   if (argc > 1) { // config file specified as option
@@ -1375 +1372 @@
             cout << "\t-v/-V\t\tGives version information." << endl;
             cout << "Note: config files must not begin with '-' !" << endl;
-            delete(mol);
-            delete(periode);
             return (1);
             break;
@@ -1383 +1378 @@
             cout << argv[0] << " " << VERSIONSTRING << endl;
             cout << "Build your own molecule position set." << endl;
-            delete(mol);
-            delete(periode);
             return (1);
             break;
@@ -1418 +1411 @@
     // 3. Find config file name and parse if possible
     if (argv[1][0] != '-') {
+      // simply create a new molecule, wherein the config file is loaded and the manipulation takes place
+      mol = new molecule(periode);
+      mol->ActiveFlag = true;
+      molecules->insert(mol);
+
       cout << Verbose(0) << "Config file given." << endl;
       test.open(argv[1], ios::in);
@@ -1953 +1951 @@
   j = ParseCommandLineOptions(argc, argv, molecules, periode, configuration, ConfigFileName);
   switch(j) {
-    case 0:  // something went wrong
+    case 255:  // something went wrong
       delete(molecules); // also free's all molecules contained
       delete(periode);