system3 = moves.move(system3, 1, False)
print("Energy = %s" % system3.energy())
ms = t.elapsed()
print("Done!")
print("Final energy = %s" % system3.energy())
system3.mustNowRecalculateFromScratch();
print("Are we sure? = %s" % system3.energy())
mc = moves.moves()[0]
print("nAccepted() == %d, nRejected() == %d (%f %%)" % (mc.nAccepted(), \
mc.nRejected(), 100 * mc.acceptanceRatio()))
# Check that there is no drift in the center of the molecules
for molnum in system2.molNums():
water = system2[molnum].molecule()
if water.hasProperty("center"):
center = water.property("center")
eval_center = water.evaluate().center()
distance = Vector.distance(center, eval_center)
if distance > 0.1:
print("WARNING: Drift in atom center: %s %s %s" % (center, eval_center, distance))
