Changeset 108d38

Timestamp:

May 18, 2010, 3:58:58 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

9bb477, c20eac

Parents:

06f141

Message:

BUGFIX: molecule::DetermineCenterOfAll() was broken for single atom.

• in case of single atom center would be (nan, nan, nan) due to wrong list treatment.

Location:

molecuilder

Files:

• src/molecule_geometry.cpp (modified) (2 diffs)
• tests/regression/Simple_configuration/2/post/test.conf.in (added)
• tests/regression/Simple_configuration/3/post/test.conf.in (added)

molecuilder/src/molecule_geometry.cpp

@@ -109 +109 @@
 
   if (ptr->next != end) {   //list not empty?
-    while (ptr->next != end) {  // continue with second if present
+    while (ptr->next != end) {
       ptr = ptr->next;
       Num++;
@@ -125 +125 @@
 Vector * molecule::DetermineCenterOfAll() const
 {
-  atom *ptr = start->next;  // start at first in list
+  atom *ptr = start;  // 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
+  if (ptr->next != end) {   //list not empty?
+    while (ptr->next != end) {
       ptr = ptr->next;
       Num += 1.;
-      tmp = ptr->x;
-      (*a) += tmp;
+      (*a) += ptr->x;
     }
     a->Scale(1./Num); // divide through total mass (and sign for direction)