Follow-up Comment #34, sr #3124 (project relax): The theta calculation in relax is: # Calculate the tilt angle. omega1 = point * 2.0 * pi Delta_omega = shifts[ei][si][mi] - offsets[ei][si][mi][oi] Domega[ei][si][mi][oi].append(Delta_omega) if Delta_omega == 0.0: theta[ei][si][mi][oi].append(pi / 2.0) else: theta[ei][si][mi][oi].append(atan(omega1 / Delta_omega)) _______________________________________________________ Reply to this item at: <http://gna.org/support/?3124> _______________________________________________ Message sent via/by Gna! http://gna.org/