Changeset b3eb8e

Timestamp:

Jul 24, 2008, 1:58:40 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

db3ea3

Parents:

0f7a85

Message:

adding atom: element is now first, not last parameter and output message is clearer

This is to remedy the problem of forgetting the element's Z value, the output message should give clear indication.

File:

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

molecuilder/src/builder.cpp

@@ -727 +727 @@
 static int ParseCommandLineOptions(int argc, char **argv, molecule *&mol, periodentafel *&periode, config& configuration, char *&ConfigFileName, char *&PathToDatabases)
 {
-  element *finder;
   vector x,y,z,n;  // coordinates for absolute point in cell volume
   double *factor; // unit factor if desired
@@ -884 +883 @@
             case 'a':
               ExitFlag = 1;
-              cout << Verbose(1) << "Adding new atom." << endl;
+              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]);
-              finder = periode->start;
-              while (finder != periode->end) {
-                finder = finder->next;
-                if (strncmp(finder->symbol,argv[argptr+1],3) == 0) {
-                  first->type = finder;
-                  break;
-                }
-              }
-              mol->AddAtom(first);  // add to molecule
+              if (first->type != NULL)
+                mol->AddAtom(first);  // add to molecule
+              else
+                cerr << Verbose(1) << "Could not find the specified element." << endl; 
               argptr+=4;
               break;