public static final Atom getCenterVector ( Atom [ ] atomSet , Atom centroid ) { double [ ] coords = new double [ 3 ] ; coords [ 0 ] = 0 - centroid . getX ( ) ; coords [ 1 ] = 0 - centroid . getY ( ) ; coords [ 2 ] = 0 - centroid . getZ ( ) ; Atom shiftVec = new AtomImpl ( ) ; shiftVec . setCoords ( coords ) ; return shiftVec ; }
Returns the Vector that needs to be applied to shift a set of atoms to the Centroid if the centroid is already known