def exercise_phase_transfer():
sg = sgtbx.space_group_info("P 21 21 21").group()
i = flex.miller_index(((1,2,3), (3,0,3)))
a = flex.double((-3.6,4.6))
p = flex.complex_double((1+2j, 0))
assert approx_equal(tuple(miller.phase_transfer(sg, i, a, p, 1.e-10)),
((-1.6099689-3.2199379j), 0j))
a = flex.complex_double((3.6,4.6))
try:
miller.phase_transfer(sg, i, a, p)
except Exception as e:
if (str(e.__class__).find("Boost.Python.ArgumentError") < 0):
raise RuntimeError("Unexpected exception: %s" % str(e))
else:
raise Exception_expected
a = flex.double((-3.6,4.6))
p = flex.double((10,20))
t = miller.phase_transfer(sg, i, a, p, True)
assert approx_equal(tuple(flex.abs(t)), flex.abs(a))
assert approx_equal(tuple(flex.arg(t, True)), (-170,90))
p = p * (math.pi/180)
t = miller.phase_transfer(sg, i, a, p, False)
assert approx_equal(tuple(flex.abs(t)), flex.abs(a))
assert approx_equal(tuple(flex.arg(t, True)), (-170,90))
def exercise_phase_transfer():
sg = sgtbx.space_group_info("P 21 21 21").group()
i = flex.miller_index(((1,2,3), (3,0,3)))
a = flex.double((-3.6,4.6))
p = flex.complex_double((1+2j, 0))
assert approx_equal(tuple(miller.phase_transfer(sg, i, a, p, 1.e-10)),
((-1.6099689-3.2199379j), 0j))
a = flex.complex_double((3.6,4.6))
try:
miller.phase_transfer(sg, i, a, p)
except Exception, e:
if (str(e.__class__).find("Boost.Python.ArgumentError") < 0):
raise RuntimeError("Unexpected exception: %s" % str(e))
a = flex.double((-3.6,4.6))
p = flex.complex_double((1+2j, 0))
assert approx_equal(tuple(miller.phase_transfer(sg, i, a, p, 1.e-10)),
((-1.6099689-3.2199379j), 0j))
a = flex.complex_double((3.6,4.6))
try:
miller.phase_transfer(sg, i, a, p)
except Exception, e:
if (str(e.__class__).find("Boost.Python.ArgumentError") < 0):
raise RuntimeError("Unexpected exception: %s" % str(e))
else:
raise Exception_expected
a = flex.double((-3.6,4.6))
p = flex.double((10,20))
t = miller.phase_transfer(sg, i, a, p, True)
assert approx_equal(tuple(flex.abs(t)), flex.abs(a))
assert approx_equal(tuple(flex.arg(t, True)), (-170,90))
p = p * (math.pi/180)
t = miller.phase_transfer(sg, i, a, p, False)
assert approx_equal(tuple(flex.abs(t)), flex.abs(a))
assert approx_equal(tuple(flex.arg(t, True)), (-170,90))
def exercise_f_calc_map():
i = flex.miller_index(( (1,1,0), (-1,-1,0), (1,2,3), (3,2,1) ))
f = flex.complex_double(( 1+1j, 2+2j, 3+3j, 4+4j ))
f_map = miller.f_calc_map(i, f, anomalous_flag=True)
assert f_map[(1,1,0)] == 1+1j
assert f_map[(-1,-1,0)] == 2+2j
assert f_map[(1,2,3)] == 3+3j
assert f_map[(3,2,1)] == 4+4j
a = flex.double((-3.6, 4.6))
p = flex.complex_double((1 + 2j, 0))
assert approx_equal(tuple(miller.phase_transfer(sg, i, a, p, 1.e-10)),
((-1.6099689 - 3.2199379j), 0j))
a = flex.complex_double((3.6, 4.6))
try:
miller.phase_transfer(sg, i, a, p)
except Exception, e:
if (str(e.__class__).find("Boost.Python.ArgumentError") < 0):
raise RuntimeError("Unexpected exception: %s" % str(e))
else:
raise Exception_expected
a = flex.double((-3.6, 4.6))
p = flex.double((10, 20))
t = miller.phase_transfer(sg, i, a, p, True)
assert approx_equal(tuple(flex.abs(t)), flex.abs(a))
assert approx_equal(tuple(flex.arg(t, True)), (-170, 90))
p = p * (math.pi / 180)
t = miller.phase_transfer(sg, i, a, p, False)
assert approx_equal(tuple(flex.abs(t)), flex.abs(a))
assert approx_equal(tuple(flex.arg(t, True)), (-170, 90))
def exercise_f_calc_map():
i = flex.miller_index(((1, 1, 0), (-1, -1, 0), (1, 2, 3), (3, 2, 1)))
f = flex.complex_double((1 + 1j, 2 + 2j, 3 + 3j, 4 + 4j))
f_map = miller.f_calc_map(i, f, anomalous_flag=True)
assert f_map[(1, 1, 0)] == 1 + 1j
assert f_map[(-1, -1, 0)] == 2 + 2j
assert f_map[(1, 2, 3)] == 3 + 3j
