Changeset d473c3 for molecuilder/src/molecules.cpp

Timestamp:

Sep 6, 2008, 3:08:32 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

b21e1f

Parents:

f9cd68

Message:

BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which relies on the created bond structure, causing segfault.

When storing a newly created configuration file, the bond structure needs not be present yet. Hence, we created the function molecule:DetermineCenterOfAll(), similar to molecule::DetermineCenterOfGravity() just without scaling by masses. This new function is now used instead.

File:

• molecuilder/src/molecules.cpp (modified) (1 diff)

molecuilder/src/molecules.cpp

@@ -720 +720 @@
   }
 }; 
+
+/** Returns vector pointing to center of gravity.
+ * \param *out output stream for debugging
+ * \return pointer to center of gravity vector
+ */
+Vector * molecule::DetermineCenterOfAll(ofstream *out)
+{
+  atom *ptr = start->next;  // start at first in list
+  Vector *a = new Vector();
+  Vector tmp;
+  double Num = 0;
+  
+  a->Zero();
+
+  if (ptr != end) {   //list not empty?
+    while (ptr->next != end) {  // continue with second if present
+      ptr = ptr->next;
+      Num += 1.;
+      tmp.CopyVector(&ptr->x);
+      a->AddVector(&tmp);       
+    }
+    a->Scale(-1./Num); // divide through total mass (and sign for direction)
+  }
+  //cout << Verbose(1) << "Resulting center of gravity: ";
+  //a->Output(out);
+  //cout << endl;
+  return a;
+};
 
 /** Returns vector pointing to center of gravity.