Changeset 1f591b for molecuilder/src/moleculelist.cpp

Timestamp:

Apr 13, 2010, 1:22:42 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

e7ea64

Parents:

0f55b2

Message:

Prepared interface of Vector Class for transition to VectorComposites

File:

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

molecuilder/src/moleculelist.cpp

@@ -161 +161 @@
         Walker = Walker->next;
         counts[Walker->type->getNumber()]++;
-        if (Walker->x.DistanceSquared(&Origin) > size)
-          size = Walker->x.DistanceSquared(&Origin);
+        if (Walker->x.DistanceSquared(Origin) > size)
+          size = Walker->x.DistanceSquared(Origin);
       }
       // output Index, Name, number of atoms, chemical formula
@@ -501 +501 @@
           if ((Runner->type->Z == 1) && (Runner->nr > Walker->nr) && (Binder->GetOtherAtom(Runner) != Binder->GetOtherAtom(Walker))) { // (hydrogens have only one bonding partner!)
             // 4. evaluate the morse potential for each matrix component and add up
-            distance = Runner->x.Distance(&Walker->x);
+            distance = Runner->x.Distance(Walker->x);
             //Log() << Verbose(0) << "Fragment " << (*ListRunner)->name << ": " << *Runner << "<= " << distance << "=>" << *Walker << ":" << endl;
             for (int k = 0; k < a; k++) {