--- trunk/OOPSE/libmdtools/Molecule.cpp	2003/04/03 20:19:50	446
+++ trunk/OOPSE/libmdtools/Molecule.cpp	2003/07/15 14:28:54	607
@@ -120,7 +120,7 @@ void Molecule::printMe( void ){
   }
 }
 
-void Molecule::moveCOM(double* delta){
+void Molecule::moveCOM(double delta[3]){
   double x, y, z;
   int i;
 
@@ -138,7 +138,7 @@ void Molecule::moveCOM(double* delta){
   }
 }
 
-double* Molecule::getCOM() {
+void Molecule::getCOM( double COM[3] ) {
 
   double mass, mtot;
   int i;
@@ -164,5 +164,37 @@ double* Molecule::getCOM() {
   COM[1] /= mtot;
   COM[2] /= mtot;
  
-  return COM;
 }
+
+double Molecule::getCOMvel( double COMvel[3] ) {
+
+  double mass, mtot;
+  double aVel[3];
+  int i, j;
+
+
+  for (j=0; j<3; j++) 
+    COMvel[j] = 0.0;
+
+  mtot   = 0.0;
+
+  for (i=0; i < nAtoms; i++) {
+    if (myAtoms[i] != NULL) {
+
+      mass = myAtoms[i]->getMass();
+      mtot   += mass;
+
+      myAtoms[i]->getVel(aVel);
+
+      for (j=0; j<3; j++) 
+        COMvel[j] += aVel[j]*mass;
+
+    }
+  }
+
+  for (j=0; j<3; j++) 
+    COMvel[j] /= mtot;
+ 
+  return mtot;
+
+}