Changeset bd506d

Timestamp:

Mar 3, 2010, 2:45:28 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

a83171

Parents:

9565ec

Message:

BUGFIX: FillBoxWithMolecule() - bonds were added after adding of each atom, not after molecule.

Signed-off-by: Frederik Heber <heber@…>

File:

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

molecuilder/src/boundary.cpp

@@ -832 +832 @@
   filler->CenterEdge(&Inserter);
   filler->Center.Zero();
+  Log() << Verbose(2) << "INFO: Filler molecule has the following bonds:" << endl;
+  Binder = filler->first;
+  while(Binder->next != filler->last) {
+    Binder = Binder->next;
+    Log() << Verbose(2) << "  " << *Binder << endl;
+  }
 
   filler->CountAtoms();
@@ -922 +928 @@
             continue;
           }
-
-          // go through all bonds and add as well
-          Binder = filler->first;
-          while(Binder->next != filler->last) {
-            Binder = Binder->next;
-            if ((CopyAtoms[Binder->leftatom->nr] != NULL) && (CopyAtoms[Binder->rightatom->nr] != NULL)) {
-              Log() << Verbose(3) << "Adding Bond between " << *CopyAtoms[Binder->leftatom->nr] << " and " << *CopyAtoms[Binder->rightatom->nr]<< "." << endl;
-              Filling->AddBond(CopyAtoms[Binder->leftatom->nr], CopyAtoms[Binder->rightatom->nr], Binder->BondDegree);
-            }
+        }
+        // go through all bonds and add as well
+        Binder = filler->first;
+        while(Binder->next != filler->last) {
+          Binder = Binder->next;
+          if ((CopyAtoms[Binder->leftatom->nr] != NULL) && (CopyAtoms[Binder->rightatom->nr] != NULL)) {
+            Log()  << Verbose(3) << "Adding Bond between " << *CopyAtoms[Binder->leftatom->nr] << " and " << *CopyAtoms[Binder->rightatom->nr]<< "." << endl;
+            Filling->AddBond(CopyAtoms[Binder->leftatom->nr], CopyAtoms[Binder->rightatom->nr], Binder->BondDegree);
           }
         }