--- trunk/OOPSE/libmdtools/Molecule.cpp	2003/03/31 21:50:59	438
+++ trunk/OOPSE/libmdtools/Molecule.cpp	2003/04/03 20:19:50	446
@@ -119,3 +119,50 @@ void Molecule::printMe( void ){
     myTorsions[i]->printMe();
   }
 }
+
+void Molecule::moveCOM(double* delta){
+  double x, y, z;
+  int i;
+
+  for(i=0; i<nAtoms; i++) {
+    if(myAtoms[i] != NULL ) {
+
+      x = myAtoms[i]->getX() + delta[0];
+      y = myAtoms[i]->getY() + delta[1];
+      z = myAtoms[i]->getZ() + delta[2];
+
+      myAtoms[i]->setX(x);
+      myAtoms[i]->setY(y);
+      myAtoms[i]->setZ(z);
+    }
+  }
+}
+
+double* Molecule::getCOM() {
+
+  double mass, mtot;
+  int i;
+
+  COM[0] = 0.0;
+  COM[1] = 0.0;
+  COM[2] = 0.0;
+  mtot   = 0.0;
+
+  for (i=0; i < nAtoms; i++) {
+    if (myAtoms[i] != NULL) {
+
+      mass = myAtoms[i]->getMass();
+      mtot   += mass;
+      COM[0] += myAtoms[i]->getX() * mass;
+      COM[1] += myAtoms[i]->getY() * mass;
+      COM[2] += myAtoms[i]->getZ() * mass;
+
+    }
+  }
+
+  COM[0] /= mtot;
+  COM[1] /= mtot;
+  COM[2] /= mtot;
+ 
+  return COM;
+}