--- trunk/OOPSE/libmdtools/Molecule.cpp	2003/04/10 20:08:56	489
+++ trunk/OOPSE/libmdtools/Molecule.cpp	2003/07/15 14:28:54	607
@@ -169,11 +169,13 @@ double Molecule::getCOMvel( double COMvel[3] ) {
 double Molecule::getCOMvel( double COMvel[3] ) {
 
   double mass, mtot;
-  int i;
+  double aVel[3];
+  int i, j;
 
-  COMvel[0] = 0.0;
-  COMvel[1] = 0.0;
-  COMvel[2] = 0.0;
+
+  for (j=0; j<3; j++) 
+    COMvel[j] = 0.0;
+
   mtot   = 0.0;
 
   for (i=0; i < nAtoms; i++) {
@@ -181,28 +183,18 @@ double Molecule::getCOMvel( double COMvel[3] ) {
 
       mass = myAtoms[i]->getMass();
       mtot   += mass;
-      COMvel[0] += myAtoms[i]->get_vx() * mass;
-      COMvel[1] += myAtoms[i]->get_vy() * mass;
-      COMvel[2] += myAtoms[i]->get_vz() * mass;
 
+      myAtoms[i]->getVel(aVel);
+
+      for (j=0; j<3; j++) 
+        COMvel[j] += aVel[j]*mass;
+
     }
   }
 
-  COMvel[0] /= mtot;
-  COMvel[1] /= mtot;
-  COMvel[2] /= mtot;
+  for (j=0; j<3; j++) 
+    COMvel[j] /= mtot;
  
   return mtot;
 
 }
-
-void Molecule::atomicRollCall(int* molMembership) {
-  int i, which;
-
-  for (i=0; i < nAtoms; i++) {
-    if (myAtoms[i] != NULL) {
-      which = myAtoms[i]->getIndex();
-      molMembership[which] = globalIndex;
-    }
-  }
-}