Changeset f9cd68 for molecuilder/src

Timestamp:

Sep 6, 2008, 3:06:51 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

d473c3

Parents:

5887ed

Message:

BUGFIX: Moved case 'a' in ParseCommandLineOptions() to the config_present == empty option switch.

If atoms were added to an newly-created and empty configuration file, this would not work, as the config file was still empty and hence config_present != present, so far needed for case 'a'. Now, it is moved in the vicinity of case 'P', where it belongs to and if the first atom is added, config_present is set to present.

File:

• molecuilder/src/builder.cpp (modified) (2 diffs)

molecuilder/src/builder.cpp

@@ -901 +901 @@
               }
               break;
+            case 'a':
+              ExitFlag = 1;
+              SaveFlag = true;
+              cout << Verbose(1) << "Adding new atom with element " << argv[argptr] << " at (" << argv[argptr+1] << "," << argv[argptr+2] << "," << argv[argptr+3] << "), ";
+              first = new atom;
+              first->type = periode->FindElement(atoi(argv[argptr]));
+              if (first->type != NULL)
+                cout << Verbose(2) << "found element " << first->type->name << endl;
+              for (int i=NDIM;i--;)
+                first->x.x[i] = atof(argv[argptr+1+i]);
+              if (first->type != NULL) {
+                mol->AddAtom(first);  // add to molecule
+                if ((config_present == empty) && (mol->AtomCount != 0))
+                  config_present = present;
+              } else
+                cerr << Verbose(1) << "Could not find the specified element." << endl; 
+              argptr+=4;
+              break;
             default:   // no match? Don't step on (this is done in next switch's default)
               break;
@@ -945 +963 @@
               mol->Translate((const Vector *)&x);
               argptr+=3;
-              break;
-            case 'a':
-              ExitFlag = 1;
-              SaveFlag = true;
-              cout << Verbose(1) << "Adding new atom with element " << argv[argptr] << " at (" << argv[argptr+1] << "," << argv[argptr+2] << "," << argv[argptr+3] << "), ";
-              first = new atom;
-              first->type = periode->FindElement(atoi(argv[argptr]));
-              if (first->type != NULL)
-                cout << Verbose(2) << "found element " << first->type->name << endl;
-              for (int i=NDIM;i--;)
-                first->x.x[i] = atof(argv[argptr+1+i]);
-              if (first->type != NULL)
-                mol->AddAtom(first);  // add to molecule
-              else
-                cerr << Verbose(1) << "Could not find the specified element." << endl; 
-              argptr+=4;
               break;
             case 's':