def exercise_phase_integral():
sg = sgtbx.space_group_info("P 21 21 21").group()
i = flex.miller_index([(1,2,3), (3,0,3)])
hl = flex.hendrickson_lattman([(1,2,3,4),(-2,3,-4,-5)])
integrator = miller.phase_integrator(n_steps=10)
assert integrator.n_steps() == 10
integrator = miller.phase_integrator()
assert integrator.n_steps() == 360//5
assert approx_equal(integrator(sg.phase_restriction(i[0]), hl[0]),
0.78832161462+0.466993941292j)
assert approx_equal(integrator(sg.phase_restriction(i[1]), hl[1]),
6.09275186883e-17+0.995054753687j)
assert approx_equal(integrator(
space_group=sg, miller_indices=i, hendrickson_lattman_coefficients=hl),
[(0.78832161462020822+0.46699394129187444j),
(6.0927518688296534e-17+0.99505475368673046j)])
def exercise_phase_integral():
sg = sgtbx.space_group_info("P 21 21 21").group()
i = flex.miller_index([(1,2,3), (3,0,3)])
hl = flex.hendrickson_lattman([(1,2,3,4),(-2,3,-4,-5)])
integrator = miller.phase_integrator(n_steps=10)
assert integrator.n_steps() == 10
integrator = miller.phase_integrator()
assert integrator.n_steps() == 360//5
assert approx_equal(integrator(sg.phase_restriction(i[0]), hl[0]),
0.78832161462+0.466993941292j)
assert approx_equal(integrator(sg.phase_restriction(i[1]), hl[1]),
6.09275186883e-17+0.995054753687j)
assert approx_equal(integrator(
space_group=sg, miller_indices=i, hendrickson_lattman_coefficients=hl),
[(0.78832161462020822+0.46699394129187444j),
(6.0927518688296534e-17+0.99505475368673046j)])
def compute_phase_source(self, hl_coeffs, n_steps=72):
integrator = miller.phase_integrator(n_steps=n_steps)
self.phase_source_previous = self.phase_source
self.phase_source = miller.array(
miller_set=hl_coeffs,
data=integrator(space_group=hl_coeffs.space_group(),
miller_indices=hl_coeffs.indices(),
hendrickson_lattman_coefficients=hl_coeffs.data()))
if self.phase_source_initial is None:
self.phase_source_initial = self.phase_source
return self.phase_source
def compute_phase_source(self, hl_coeffs, n_steps=72):
integrator = miller.phase_integrator(n_steps=n_steps)
self.phase_source_previous = self.phase_source
self.phase_source = miller.array(
miller_set=hl_coeffs,
data=integrator(
space_group=hl_coeffs.space_group(),
miller_indices=hl_coeffs.indices(),
hendrickson_lattman_coefficients=hl_coeffs.data()))
if self.phase_source_initial is None:
self.phase_source_initial = self.phase_source
return self.phase_source