def __init__(O, f_obs, i_obs, i_sig, i_calc=None, f_calc=None, wa=0.1, wb=0):
assert [i_calc, f_calc].count(None) == 1
if (i_calc is None):
from cctbx.array_family import flex
i_calc = flex.norm(f_calc)
from cctbx import xray
raw = xray.targets_shelxl_wght_ls_kwt_b_dv(
f_obs=f_obs,
i_obs=i_obs,
i_sig=i_sig,
ic=i_calc,
wa=wa,
wb=wb)
assert len(raw) == 5
O.scale_factor, \
O.weights, \
O.target, \
O.i_gradients, \
O.i_curvatures = raw
if (f_calc is None):
O.f_gradients = None
O.f_hessians = None
else:
g = O.i_gradients
c = O.i_curvatures
O.f_gradients = 2 * g * f_calc
a = flex.real(f_calc)
b = flex.imag(f_calc)
aa = 2 * g + 4 * a * a * c
bb = 2 * g + 4 * b * b * c
ab = 4 * a * b * c
O.f_hessians = flex.vec3_double(aa, bb, ab)
def __call__(self,
xray_structure,
u_iso_refinable_params,
dp,
n_parameters,
verbose=0):
omptbx.env.num_threads = libtbx.introspection.number_of_processors()
result = xray.fast_gradients(
unit_cell=xray_structure.unit_cell(),
scatterers=xray_structure.scatterers(),
scattering_type_registry=xray_structure.scattering_type_registry(),
u_base=self.u_base(),
wing_cutoff=self.wing_cutoff(),
exp_table_one_over_step_size=self.exp_table_one_over_step_size(),
tolerance_positive_definite=1.e-5)
if (0 or verbose):
print("u_base:", result.u_base())
print("u_extra:", result.u_extra())
gradient_map = self.ft_dp(dp, u_extra=result.u_extra())
if (not gradient_map.anomalous_flag()):
gradient_map = gradient_map.real_map()
else:
gradient_map = gradient_map.complex_map()
assert not gradient_map.is_padded()
if (0 or verbose):
print("grid:", gradient_map.focus())
print("ft_dt_map real: %.4g %.4g" %
(flex.min(flex.real(gradient_map)),
flex.max(flex.real(gradient_map))))
print("ft_dt_map imag: %.4g %.4g" %
(flex.min(flex.imag(gradient_map)),
flex.max(flex.imag(gradient_map))))
print()
result.sampling(
scatterers=xray_structure.scatterers(),
u_iso_refinable_params=u_iso_refinable_params,
scattering_type_registry=xray_structure.scattering_type_registry(),
site_symmetry_table=xray_structure.site_symmetry_table(),
ft_d_target_d_f_calc=gradient_map,
n_parameters=n_parameters,
sampled_density_must_be_positive=False)
if (0 or verbose):
print("max_sampling_box_edges:", result.max_sampling_box_edges())
print("exp_table_size:", result.exp_table_size())
print()
return result
def __call__(self, xray_structure,
u_iso_refinable_params,
dp,
n_parameters,
verbose=0):
omptbx.env.num_threads = libtbx.introspection.number_of_processors()
result = xray.fast_gradients(
unit_cell=xray_structure.unit_cell(),
scatterers=xray_structure.scatterers(),
scattering_type_registry=xray_structure.scattering_type_registry(),
u_base=self.u_base(),
wing_cutoff=self.wing_cutoff(),
exp_table_one_over_step_size=self.exp_table_one_over_step_size(),
tolerance_positive_definite=1.e-5)
if (0 or verbose):
print "u_base:", result.u_base()
print "u_extra:", result.u_extra()
gradient_map = self.ft_dp(dp, u_extra=result.u_extra())
if (not gradient_map.anomalous_flag()):
gradient_map = gradient_map.real_map()
else:
gradient_map = gradient_map.complex_map()
assert not gradient_map.is_padded()
if (0 or verbose):
print "grid:", gradient_map.focus()
print "ft_dt_map real: %.4g %.4g" % (
flex.min(flex.real(gradient_map)),
flex.max(flex.real(gradient_map)))
print "ft_dt_map imag: %.4g %.4g" % (
flex.min(flex.imag(gradient_map)),
flex.max(flex.imag(gradient_map)))
print
result.sampling(
scatterers=xray_structure.scatterers(),
u_iso_refinable_params=u_iso_refinable_params,
scattering_type_registry=xray_structure.scattering_type_registry(),
site_symmetry_table=xray_structure.site_symmetry_table(),
ft_d_target_d_f_calc=gradient_map,
n_parameters=n_parameters,
sampled_density_must_be_positive=False)
if (0 or verbose):
print "max_sampling_box_edges:", result.max_sampling_box_edges()
print "exp_table_size:", result.exp_table_size()
print
return result
def do_exercise(self, verbose=False):
xs = self.xs
sg = xs.space_group_info().group()
origin_centric_case = sg.is_origin_centric()
indices = self.miller_indices(xs.space_group_info())
f = structure_factors.f_calc_modulus_squared(xs)
f1 = structure_factors.f_calc_modulus_squared(xs)
for h in indices:
f.linearise(h)
fl = f.f_calc
f1.evaluate(h)
fe = f1.f_calc
assert f1.grad_f_calc is None
assert approx_equal_relatively(fe, fl,
relative_error=1e-12), (fe, fl)
if (xs.space_group().is_origin_centric()
and not self.inelastic_scattering):
for h in indices:
f.linearise(h)
assert f.f_calc.imag == 0
assert flex.imag(f.grad_f_calc).all_eq(0)
eta = 1e-8
xs_forward = xs.deep_copy_scatterers()
f_forward = structure_factors.f_calc_modulus_squared(xs_forward)
deltas = flex.double()
for direction in islice(self.structures_forward(xs, xs_forward, eta),
self.n_directions):
for h in indices:
f.linearise(h)
assert approx_equal(abs(f.f_calc)**2, f.observable)
f_forward.linearise(h)
diff_num = (f_forward.observable - f.observable) / eta
diff = f.grad_observable.dot(direction)
delta = abs(1 - diff / diff_num)
deltas.append(delta)
stats = median_statistics(deltas)
tol = 1e-5
assert stats.median < tol, (xs.space_group_info().symbol_and_number(),
stats.median)
assert stats.median_absolute_deviation < tol, (
xs.space_group_info().symbol_and_number(),
stats.median_absolute_deviation)
def do_exercise(self, verbose=False):
xs = self.xs
sg = xs.space_group_info().group()
origin_centric_case = sg.is_origin_centric()
indices = self.miller_indices(xs.space_group_info())
f = structure_factors.f_calc_modulus_squared(xs)
f1 = structure_factors.f_calc_modulus_squared(xs)
for h in indices:
f.linearise(h)
fl = f.f_calc
f1.evaluate(h)
fe = f1.f_calc
assert f1.grad_f_calc is None
assert approx_equal_relatively(fe, fl, relative_error=1e-12), (fe, fl)
if xs.space_group().is_origin_centric() and not self.inelastic_scattering:
for h in indices:
f.linearise(h)
assert f.f_calc.imag == 0
assert flex.imag(f.grad_f_calc).all_eq(0)
eta = 1e-8
xs_forward = xs.deep_copy_scatterers()
f_forward = structure_factors.f_calc_modulus_squared(xs_forward)
deltas = flex.double()
for direction in islice(self.structures_forward(xs, xs_forward, eta), self.n_directions):
for h in indices:
f.linearise(h)
assert approx_equal(abs(f.f_calc) ** 2, f.observable)
f_forward.linearise(h)
diff_num = (f_forward.observable - f.observable) / eta
diff = f.grad_observable.dot(direction)
delta = abs(1 - diff / diff_num)
deltas.append(delta)
stats = median_statistics(deltas)
tol = 1e-3
assert stats.median < tol, (str(space_group_info), stats.median)
assert stats.median_absolute_deviation < tol, (str(space_group_info), stats.median_absolute_deviation)
def __init__(O,
f_obs,
i_obs,
i_sig,
i_calc=None,
f_calc=None,
wa=0.1,
wb=0):
assert [i_calc, f_calc].count(None) == 1
if (i_calc is None):
from cctbx.array_family import flex
i_calc = flex.norm(f_calc)
from cctbx import xray
raw = xray.targets_shelxl_wght_ls_kwt_b_dv(f_obs=f_obs,
i_obs=i_obs,
i_sig=i_sig,
ic=i_calc,
wa=wa,
wb=wb)
assert len(raw) == 5
O.scale_factor, \
O.weights, \
O.target, \
O.i_gradients, \
O.i_curvatures = raw
if (f_calc is None):
O.f_gradients = None
O.f_hessians = None
else:
g = O.i_gradients
c = O.i_curvatures
O.f_gradients = 2 * g * f_calc
a = flex.real(f_calc)
b = flex.imag(f_calc)
aa = 2 * g + 4 * a * a * c
bb = 2 * g + 4 * b * b * c
ab = 4 * a * b * c
O.f_hessians = flex.vec3_double(aa, bb, ab)
def add_miller_array(self,
array,
array_type=None,
column_name=None,
column_names=None):
"""
Accepts a miller array, and one of array_type, column_name or column_names.
"""
assert [array_type, column_name, column_names].count(None) == 2
if array_type is not None:
assert array_type in ('calc', 'meas')
elif column_name is not None:
column_names = [column_name]
if array.is_complex_array():
if column_names is None:
column_names = [
self.prefix + 'F_' + array_type,
self.prefix + 'phase_' + array_type
]
else:
assert len(column_names) == 2
if (('_A_' in column_names[0] and '_B_' in column_names[1]) or
('.A_' in column_names[0] and '.B_' in column_names[1])):
data = [
flex.real(array.data()).as_string(),
flex.imag(array.data()).as_string()
]
else:
data = [
flex.abs(array.data()).as_string(),
array.phases(deg=True).data().as_string()
]
elif array.is_hendrickson_lattman_array():
if column_names is None:
column_names = [
self.prefix + 'HL_%s_iso' % abcd for abcd in 'ABCD'
]
else:
assert len(column_names) == 4
data = [d.as_string() for d in array.data().as_abcd()]
else:
if array_type is not None:
if array.is_xray_intensity_array():
obs_ext = 'squared_'
else:
obs_ext = ''
column_names = [self.prefix + 'F_' + obs_ext + array_type]
if array.sigmas() is not None:
column_names.append(self.prefix + 'F_' + obs_ext + 'sigma')
if isinstance(array.data(), flex.std_string):
data = [array.data()]
else:
data = [array.data().as_string()]
if array.anomalous_flag():
if ((array.sigmas() is not None and len(column_names) == 4) or
(array.sigmas() is None and len(column_names) == 2)):
data = []
asu, matches = array.match_bijvoet_mates()
for anomalous_sign in ("+", "-"):
sel = matches.pairs_hemisphere_selection(
anomalous_sign)
sel.extend(
matches.singles_hemisphere_selection(
anomalous_sign))
if (anomalous_sign == "+"):
indices = asu.indices().select(sel)
hemisphere_column_names = column_names[:len(
column_names) // 2]
else:
indices = -asu.indices().select(sel)
hemisphere_column_names = column_names[
len(column_names) // 2:]
hemisphere_data = asu.data().select(sel)
hemisphere_array = miller.array(
miller.set(array.crystal_symmetry(), indices),
hemisphere_data)
if array.sigmas() is not None:
hemisphere_array.set_sigmas(
asu.sigmas().select(sel))
if self.refln_loop is None:
# then this is the first array to be added to the loop,
# hack so we don't have both hemispheres of indices
self.indices = indices
self.add_miller_array(
hemisphere_array,
column_names=hemisphere_column_names)
return
if array.sigmas() is not None and len(column_names) == 2:
data.append(array.sigmas().as_string())
if not (self.indices.size() == array.indices().size()
and self.indices.all_eq(array.indices())):
from cctbx.miller import match_indices
other_indices = array.indices().deep_copy()
match = match_indices(self.indices, other_indices)
if match.singles(0).size():
# array is missing some reflections indices that already appear in the loop
# therefore pad the data with '?' values
other_indices.extend(
self.indices.select(match.single_selection(0)))
for d in data:
d.extend(
flex.std_string(['?'] *
(other_indices.size() - d.size())))
for d in data:
assert d.size() == other_indices.size()
match = match_indices(self.indices, other_indices)
if match.singles(1).size():
# this array contains some reflections that are not already present in the
# cif loop, therefore need to add rows of '?' values
single_indices = other_indices.select(
match.single_selection(1))
self.indices.extend(single_indices)
n_data_columns = len(self.refln_loop.keys()) - 3
for hkl in single_indices:
row = list(hkl) + ['?'] * n_data_columns
self.refln_loop.add_row(row)
match = match_indices(self.indices, other_indices)
match = match_indices(self.indices, other_indices)
perm = match.permutation()
data = [d.select(perm) for d in data]
if self.refln_loop is None:
self.refln_loop = miller_indices_as_cif_loop(self.indices,
prefix=self.prefix)
columns = OrderedDict(zip(column_names, data))
for key in columns:
assert key not in self.refln_loop
self.refln_loop.add_columns(columns)
def exercise(space_group_info,
const_gaussian,
negative_gaussian,
anomalous_flag,
allow_mix,
use_u_iso,
use_u_aniso,
d_min=1.,
resolution_factor=1. / 3,
max_prime=5,
quality_factor=100,
wing_cutoff=1.e-6,
exp_table_one_over_step_size=-100,
force_complex=False,
verbose=0):
if (const_gaussian):
elements = ["const"] * 8
elif (negative_gaussian):
elements = ["H"] * 8
else:
elements = ["N", "C", "C", "O", "N", "C", "C", "O"]
if (random.random() < 0.5):
random_f_prime_scale = 0.6
else:
random_f_prime_scale = 0
structure = random_structure.xray_structure(
space_group_info,
elements=elements,
random_f_prime_d_min=1,
random_f_prime_scale=random_f_prime_scale,
random_f_double_prime=anomalous_flag,
use_u_aniso=True,
use_u_iso=False,
random_u_cart_scale=0.3,
random_u_iso=True,
random_occupancy=True)
random_structure.random_modify_adp_and_adp_flags_2(
scatterers=structure.scatterers(),
use_u_iso=use_u_iso,
use_u_aniso=use_u_aniso,
allow_mix=allow_mix,
random_u_iso_scale=0.3,
random_u_iso_min=0.0)
sampled_density_must_be_positive = True
if (negative_gaussian):
reg = structure.scattering_type_registry(
custom_dict={"H": eltbx.xray_scattering.gaussian(-1)})
assert reg.gaussian("H").n_terms() == 0
assert reg.gaussian("H").c() == -1
sampled_density_must_be_positive = False
elif (not const_gaussian and random.random() < 0.5):
if (random.random() < 0.5):
sampled_density_must_be_positive = False
assign_custom_gaussians(
structure, negative_a=not sampled_density_must_be_positive)
f_direct = structure.structure_factors(anomalous_flag=anomalous_flag,
d_min=d_min,
algorithm="direct").f_calc()
crystal_gridding = f_direct.crystal_gridding(
resolution_factor=resolution_factor, d_min=d_min, max_prime=max_prime)
assert crystal_gridding.symmetry_flags() is None
rfft = fftpack.real_to_complex_3d(crystal_gridding.n_real())
u_base = xray.calc_u_base(d_min, resolution_factor, quality_factor)
omptbx.env.num_threads = libtbx.introspection.number_of_processors()
sampled_density = xray.sampled_model_density(
unit_cell=structure.unit_cell(),
scatterers=structure.scatterers(),
scattering_type_registry=structure.scattering_type_registry(),
fft_n_real=rfft.n_real(),
fft_m_real=rfft.m_real(),
u_base=u_base,
wing_cutoff=wing_cutoff,
exp_table_one_over_step_size=exp_table_one_over_step_size,
force_complex=force_complex,
sampled_density_must_be_positive=sampled_density_must_be_positive,
tolerance_positive_definite=1.e-5,
use_u_base_as_u_extra=False)
focus = sampled_density.real_map_unpadded().focus()
all = sampled_density.real_map_unpadded().all()
last = sampled_density.real_map_unpadded().last()
assert approx_equal(focus, last)
assert approx_equal(all, last)
assert sampled_density.anomalous_flag() == (anomalous_flag
or force_complex)
if (0 or verbose):
print("const_gaussian:", const_gaussian)
print("negative_gaussian:", negative_gaussian)
print("number of scatterers passed:", \
sampled_density.n_scatterers_passed())
print("number of contributing scatterers:", \
sampled_density.n_contributing_scatterers())
print("number of anomalous scatterers:", \
sampled_density.n_anomalous_scatterers())
print("wing_cutoff:", sampled_density.wing_cutoff())
print("exp_table_one_over_step_size:", \
sampled_density.exp_table_one_over_step_size())
print("exp_table_size:", sampled_density.exp_table_size())
print("max_sampling_box_edges:",
sampled_density.max_sampling_box_edges(),
end=' ')
print("(%.4f, %.4f, %.4f)" %
sampled_density.max_sampling_box_edges_frac())
if (not sampled_density.anomalous_flag()):
print("map min:", flex.min(sampled_density.real_map()))
print("map max:", flex.max(sampled_density.real_map()))
else:
print("map min:",
flex.min(flex.real(sampled_density.complex_map())),
end=' ')
print(flex.min(flex.imag(sampled_density.complex_map())))
print("map max:",
flex.max(flex.real(sampled_density.complex_map())),
end=' ')
print(flex.max(flex.imag(sampled_density.complex_map())))
if (not sampled_density.anomalous_flag() and negative_gaussian):
assert flex.min(sampled_density.real_map()) < 0
assert flex.max(sampled_density.real_map()) == 0
if (not sampled_density.anomalous_flag()):
map = sampled_density.real_map()
assert map.all() == rfft.m_real()
assert map.focus() == rfft.n_real()
sf_map = rfft.forward(map)
assert sf_map.all() == rfft.n_complex()
assert sf_map.focus() == rfft.n_complex()
collect_conj = True
else:
cfft = fftpack.complex_to_complex_3d(rfft.n_real())
map = sampled_density.complex_map()
assert map.all() == cfft.n()
assert map.focus() == cfft.n()
sf_map = cfft.backward(map)
assert sf_map.all() == cfft.n()
assert sf_map.focus() == cfft.n()
collect_conj = False
f_fft_data = maptbx.structure_factors.from_map(
space_group=f_direct.space_group(),
anomalous_flag=sampled_density.anomalous_flag(),
miller_indices=f_direct.indices(),
complex_map=sf_map,
conjugate_flag=collect_conj).data()
sampled_density.eliminate_u_extra_and_normalize(f_direct.indices(),
f_fft_data)
structure_factor_utils.check_correlation("direct/fft_regression",
f_direct.indices(),
0,
f_direct.data(),
f_fft_data,
min_corr_ampl=1 * 0.99,
max_mean_w_phase_error=1 * 3.,
verbose=verbose)
f_fft = xray.structure_factors.from_scatterers(
miller_set=f_direct,
grid_resolution_factor=resolution_factor,
quality_factor=quality_factor,
wing_cutoff=wing_cutoff,
exp_table_one_over_step_size=exp_table_one_over_step_size,
sampled_density_must_be_positive=sampled_density_must_be_positive,
max_prime=max_prime)(xray_structure=structure,
miller_set=f_direct,
algorithm="fft").f_calc()
structure_factor_utils.check_correlation("direct/fft_xray",
f_direct.indices(),
0,
f_direct.data(),
f_fft.data(),
min_corr_ampl=1 * 0.99,
max_mean_w_phase_error=1 * 3.,
verbose=verbose)
def add_miller_array(self, array, array_type=None,
column_name=None, column_names=None):
"""
Accepts a miller array, and one of array_type, column_name or column_names.
"""
assert [array_type, column_name, column_names].count(None) == 2
if array_type is not None:
assert array_type in ('calc', 'meas')
elif column_name is not None:
column_names = [column_name]
if array.is_complex_array():
if column_names is None:
column_names = [self.prefix+'F_'+array_type,
self.prefix+'phase_'+array_type]
else: assert len(column_names) == 2
if (('_A_' in column_names[0] and '_B_' in column_names[1]) or
('.A_' in column_names[0] and '.B_' in column_names[1])):
data = [flex.real(array.data()).as_string(),
flex.imag(array.data()).as_string()]
else:
data = [flex.abs(array.data()).as_string(),
array.phases(deg=True).data().as_string()]
elif array.is_hendrickson_lattman_array():
if column_names is None:
column_names = [self.prefix+'HL_%s_iso' %abcd for abcd in 'ABCD']
else: assert len(column_names) == 4
data = [d.as_string() for d in array.data().as_abcd()]
else:
if array_type is not None:
if array.is_xray_intensity_array():
obs_ext = 'squared_'
else: obs_ext = ''
column_names = [self.prefix+'F_'+obs_ext+array_type]
if array.sigmas() is not None:
column_names.append(self.prefix+'F_'+obs_ext+'sigma')
if isinstance(array.data(), flex.std_string):
data = [array.data()]
else:
data = [array.data().as_string()]
if array.anomalous_flag():
if ((array.sigmas() is not None and len(column_names) == 4) or
(array.sigmas() is None and len(column_names) == 2)):
data = []
asu, matches = array.match_bijvoet_mates()
for anomalous_sign in ("+", "-"):
sel = matches.pairs_hemisphere_selection(anomalous_sign)
sel.extend(matches.singles_hemisphere_selection(anomalous_sign))
if (anomalous_sign == "+"):
indices = asu.indices().select(sel)
hemisphere_column_names = column_names[:len(column_names)//2]
else:
indices = -asu.indices().select(sel)
hemisphere_column_names = column_names[len(column_names)//2:]
hemisphere_data = asu.data().select(sel)
hemisphere_array = miller.array(miller.set(
array.crystal_symmetry(), indices), hemisphere_data)
if array.sigmas() is not None:
hemisphere_array.set_sigmas(asu.sigmas().select(sel))
if self.refln_loop is None:
# then this is the first array to be added to the loop,
# hack so we don't have both hemispheres of indices
self.indices = indices
self.add_miller_array(
hemisphere_array, column_names=hemisphere_column_names)
return
if array.sigmas() is not None and len(column_names) == 2:
data.append(array.sigmas().as_string())
if not (self.indices.size() == array.indices().size() and
self.indices.all_eq(array.indices())):
from cctbx.miller import match_indices
other_indices = array.indices().deep_copy()
match = match_indices(self.indices, other_indices)
if match.singles(0).size():
# array is missing some reflections indices that already appear in the loop
# therefore pad the data with '?' values
other_indices.extend(self.indices.select(match.single_selection(0)))
for d in data:
d.extend(flex.std_string(['?']*(other_indices.size() - d.size())))
for d in data:
assert d.size() == other_indices.size()
match = match_indices(self.indices, other_indices)
if match.singles(1).size():
# this array contains some reflections that are not already present in the
# cif loop, therefore need to add rows of '?' values
single_indices = other_indices.select(match.single_selection(1))
self.indices.extend(single_indices)
n_data_columns = len(self.refln_loop.keys()) - 3
for hkl in single_indices:
row = list(hkl) + ['?'] * n_data_columns
self.refln_loop.add_row(row)
match = match_indices(self.indices, other_indices)
match = match_indices(self.indices, other_indices)
perm = match.permutation()
data = [d.select(perm) for d in data]
if self.refln_loop is None:
self.refln_loop = miller_indices_as_cif_loop(self.indices, prefix=self.prefix)
columns = OrderedDict(zip(column_names, data))
for key in columns:
assert key not in self.refln_loop
self.refln_loop.add_columns(columns)
def exercise(space_group_info, const_gaussian, negative_gaussian,
anomalous_flag,
allow_mix,
use_u_iso,
use_u_aniso,
d_min=1., resolution_factor=1./3, max_prime=5,
quality_factor=100, wing_cutoff=1.e-6,
exp_table_one_over_step_size=-100,
force_complex=False,
verbose=0):
if (const_gaussian):
elements=["const"]*8
elif (negative_gaussian):
elements=["H"]*8
else:
elements=["N", "C", "C", "O", "N", "C", "C", "O"]
if (random.random() < 0.5):
random_f_prime_scale=0.6
else:
random_f_prime_scale=0
structure = random_structure.xray_structure(
space_group_info,
elements=elements,
random_f_prime_d_min=1,
random_f_prime_scale=random_f_prime_scale,
random_f_double_prime=anomalous_flag,
use_u_aniso= True,
use_u_iso= False,
random_u_cart_scale=0.3,
random_u_iso=True,
random_occupancy=True)
random_structure.random_modify_adp_and_adp_flags_2(
scatterers = structure.scatterers(),
use_u_iso = use_u_iso,
use_u_aniso = use_u_aniso,
allow_mix = allow_mix,
random_u_iso_scale = 0.3,
random_u_iso_min = 0.0)
sampled_density_must_be_positive = True
if (negative_gaussian):
reg = structure.scattering_type_registry(
custom_dict={"H": eltbx.xray_scattering.gaussian(-1)})
assert reg.gaussian("H").n_terms() == 0
assert reg.gaussian("H").c() == -1
sampled_density_must_be_positive = False
elif (not const_gaussian and random.random() < 0.5):
if (random.random() < 0.5):
sampled_density_must_be_positive = False
assign_custom_gaussians(
structure,
negative_a=not sampled_density_must_be_positive)
f_direct = structure.structure_factors(
anomalous_flag=anomalous_flag,
d_min=d_min,
algorithm="direct").f_calc()
crystal_gridding = f_direct.crystal_gridding(
resolution_factor=resolution_factor,
d_min=d_min,
max_prime=max_prime)
assert crystal_gridding.symmetry_flags() is None
rfft = fftpack.real_to_complex_3d(crystal_gridding.n_real())
u_base = xray.calc_u_base(d_min, resolution_factor, quality_factor)
omptbx.env.num_threads = libtbx.introspection.number_of_processors()
sampled_density = xray.sampled_model_density(
unit_cell=structure.unit_cell(),
scatterers=structure.scatterers(),
scattering_type_registry=structure.scattering_type_registry(),
fft_n_real=rfft.n_real(),
fft_m_real=rfft.m_real(),
u_base=u_base,
wing_cutoff=wing_cutoff,
exp_table_one_over_step_size=exp_table_one_over_step_size,
force_complex=force_complex,
sampled_density_must_be_positive=sampled_density_must_be_positive,
tolerance_positive_definite=1.e-5,
use_u_base_as_u_extra=False)
focus = sampled_density.real_map_unpadded().focus()
all = sampled_density.real_map_unpadded().all()
last = sampled_density.real_map_unpadded().last()
assert approx_equal(focus, last)
assert approx_equal(all, last)
assert sampled_density.anomalous_flag() == (anomalous_flag or force_complex)
if (0 or verbose):
print "const_gaussian:", const_gaussian
print "negative_gaussian:", negative_gaussian
print "number of scatterers passed:", \
sampled_density.n_scatterers_passed()
print "number of contributing scatterers:", \
sampled_density.n_contributing_scatterers()
print "number of anomalous scatterers:", \
sampled_density.n_anomalous_scatterers()
print "wing_cutoff:", sampled_density.wing_cutoff()
print "exp_table_one_over_step_size:", \
sampled_density.exp_table_one_over_step_size()
print "exp_table_size:", sampled_density.exp_table_size()
print "max_sampling_box_edges:", sampled_density.max_sampling_box_edges(),
print "(%.4f, %.4f, %.4f)" % sampled_density.max_sampling_box_edges_frac()
if (not sampled_density.anomalous_flag()):
print "map min:", flex.min(sampled_density.real_map())
print "map max:", flex.max(sampled_density.real_map())
else:
print "map min:", flex.min(flex.real(sampled_density.complex_map())),
print flex.min(flex.imag(sampled_density.complex_map()))
print "map max:", flex.max(flex.real(sampled_density.complex_map())),
print flex.max(flex.imag(sampled_density.complex_map()))
if (not sampled_density.anomalous_flag() and negative_gaussian):
assert flex.min(sampled_density.real_map()) < 0
assert flex.max(sampled_density.real_map()) == 0
if (not sampled_density.anomalous_flag()):
map = sampled_density.real_map()
assert map.all() == rfft.m_real()
assert map.focus() == rfft.n_real()
sf_map = rfft.forward(map)
assert sf_map.all() == rfft.n_complex()
assert sf_map.focus() == rfft.n_complex()
collect_conj = True
else:
cfft = fftpack.complex_to_complex_3d(rfft.n_real())
map = sampled_density.complex_map()
assert map.all() == cfft.n()
assert map.focus() == cfft.n()
sf_map = cfft.backward(map)
assert sf_map.all() == cfft.n()
assert sf_map.focus() == cfft.n()
collect_conj = False
f_fft_data = maptbx.structure_factors.from_map(
space_group=f_direct.space_group(),
anomalous_flag=sampled_density.anomalous_flag(),
miller_indices=f_direct.indices(),
complex_map=sf_map,
conjugate_flag=collect_conj).data()
sampled_density.eliminate_u_extra_and_normalize(
f_direct.indices(),
f_fft_data)
structure_factor_utils.check_correlation(
"direct/fft_regression", f_direct.indices(), 0,
f_direct.data(), f_fft_data,
min_corr_ampl=1*0.99, max_mean_w_phase_error=1*3.,
verbose=verbose)
f_fft = xray.structure_factors.from_scatterers(
miller_set=f_direct,
grid_resolution_factor=resolution_factor,
quality_factor=quality_factor,
wing_cutoff=wing_cutoff,
exp_table_one_over_step_size=exp_table_one_over_step_size,
sampled_density_must_be_positive=sampled_density_must_be_positive,
max_prime=max_prime)(
xray_structure=structure,
miller_set=f_direct,
algorithm="fft").f_calc()
structure_factor_utils.check_correlation(
"direct/fft_xray", f_direct.indices(), 0,
f_direct.data(), f_fft.data(),
min_corr_ampl=1*0.99, max_mean_w_phase_error=1*3.,
verbose=verbose)
def exercise_under_sampled(space_group_info,
anomalous_flag,
conjugate_flag,
under_sampling,
d_min=2.,
resolution_factor=0.5,
max_prime=5,
verbose=0):
structure_factors = random_structure.xray_structure(
space_group_info,
elements=("N", "C", "C", "O"),
random_f_prime_d_min=1,
random_f_double_prime=anomalous_flag,
use_u_aniso=True,
random_u_iso=True,
random_occupancy=True).structure_factors(anomalous_flag=anomalous_flag,
d_min=d_min,
algorithm="direct")
f_calc = structure_factors.f_calc()
n_real = maptbx.crystal_gridding(unit_cell=f_calc.unit_cell(),
d_min=d_min,
resolution_factor=resolution_factor,
max_prime=max_prime,
mandatory_factors=(under_sampling, ) *
3).n_real()
if (not anomalous_flag):
rfft = fftpack.real_to_complex_3d(n_real)
n_complex = rfft.n_complex()
else:
cfft = fftpack.complex_to_complex_3d(n_real)
n_complex = cfft.n()
map = maptbx.structure_factors.to_map(space_group=f_calc.space_group(),
anomalous_flag=anomalous_flag,
miller_indices=f_calc.indices(),
structure_factors=f_calc.data(),
n_real=n_real,
map_grid=flex.grid(n_complex),
conjugate_flag=conjugate_flag)
f_calc_p1 = f_calc.expand_to_p1()
map_p1 = maptbx.structure_factors.to_map(
space_group=f_calc_p1.space_group(),
anomalous_flag=anomalous_flag,
miller_indices=f_calc_p1.indices(),
structure_factors=f_calc_p1.data(),
n_real=n_real,
map_grid=flex.grid(n_complex),
conjugate_flag=conjugate_flag)
assert flex.max(
flex.abs(map_p1.complex_map() - map.complex_map())) < 1.e-10
if (not anomalous_flag):
real_map = rfft.backward(map.complex_map())
assert real_map.all() == rfft.m_real()
else:
real_map = cfft.backward(map.complex_map())
assert not real_map.is_padded()
if (0 or verbose):
if (not anomalous_flag):
maptbx.statistics(real_map).show_summary()
maptbx.statistics(real_map).show_summary()
else:
maptbx.statistics(flex.real(real_map)).show_summary()
maptbx.statistics(flex.imag(real_map)).show_summary()
n_real_under_sampled = [n // under_sampling for n in n_real]
if (not anomalous_flag):
rfft = fftpack.real_to_complex_3d(n_real_under_sampled)
n_complex_under_sampled = rfft.n_complex()
else:
cfft = fftpack.complex_to_complex_3d(n_real_under_sampled)
n_complex_under_sampled = cfft.n()
under_sampled_map = maptbx.structure_factors.to_map(
space_group=f_calc.space_group(),
anomalous_flag=anomalous_flag,
miller_indices=f_calc.indices(),
structure_factors=f_calc.data(),
n_real=n_real_under_sampled,
map_grid=flex.grid(n_complex_under_sampled),
conjugate_flag=conjugate_flag)
under_sampled_map_p1 = maptbx.structure_factors.to_map(
space_group=f_calc_p1.space_group(),
anomalous_flag=anomalous_flag,
miller_indices=f_calc_p1.indices(),
structure_factors=f_calc_p1.data(),
n_real=n_real_under_sampled,
map_grid=flex.grid(n_complex_under_sampled),
conjugate_flag=conjugate_flag)
assert flex.max(
flex.abs(under_sampled_map_p1.complex_map() -
under_sampled_map.complex_map())) < 1.e-10
if (not anomalous_flag):
under_sampled_map_before_fft = under_sampled_map.complex_map(
).deep_copy()
under_sampled_real_map = rfft.backward(under_sampled_map.complex_map())
assert under_sampled_real_map.all() == rfft.m_real()
else:
under_sampled_real_map = cfft.backward(under_sampled_map.complex_map())
assert not under_sampled_real_map.is_padded()
if (0 or verbose):
if (not anomalous_flag):
maptbx.statistics(under_sampled_real_map).show_summary()
maptbx.statistics(under_sampled_real_map).show_summary()
else:
maptbx.statistics(flex.real(under_sampled_real_map)).show_summary()
maptbx.statistics(flex.imag(under_sampled_real_map)).show_summary()
if (0 or verbose):
print(real_map.all(), n_complex)
print(under_sampled_real_map.all(), n_complex_under_sampled)
if (not anomalous_flag):
x_source = real_map
y_source = under_sampled_real_map
else:
x_source = flex.real(real_map)
y_source = flex.real(under_sampled_real_map)
x = flex.double()
n = x_source.focus()
for i in range(0, n[0], under_sampling):
for j in range(0, n[1], under_sampling):
for k in range(0, n[2], under_sampling):
x.append(x_source[(i, j, k)])
y = maptbx.copy(y_source, flex.grid(y_source.focus())).as_1d()
if (0 or verbose):
print("x:", tuple(x))
print("y:", tuple(y))
assert flex.max(flex.abs(x-y)) \
< (flex.max(flex.abs(x))+flex.max(flex.abs(y)))/2*1.e-6
if (under_sampling == 1):
x = maptbx.copy(x_source, flex.grid(x_source.focus())).as_1d()
c = flex.linear_correlation(x, y)
assert c.coefficient() >= 0.9999
def exercise_under_sampled(space_group_info, anomalous_flag, conjugate_flag,
under_sampling,
d_min=2., resolution_factor=0.5, max_prime=5,
verbose=0):
structure_factors = random_structure.xray_structure(
space_group_info,
elements=("N", "C", "C", "O"),
random_f_prime_d_min=1,
random_f_double_prime=anomalous_flag,
use_u_aniso=True,
random_u_iso=True,
random_occupancy=True
).structure_factors(
anomalous_flag=anomalous_flag, d_min=d_min, algorithm="direct")
f_calc = structure_factors.f_calc()
n_real = maptbx.crystal_gridding(
unit_cell=f_calc.unit_cell(),
d_min=d_min,
resolution_factor=resolution_factor,
max_prime=max_prime,
mandatory_factors=(under_sampling,)*3).n_real()
if (not anomalous_flag):
rfft = fftpack.real_to_complex_3d(n_real)
n_complex = rfft.n_complex()
else:
cfft = fftpack.complex_to_complex_3d(n_real)
n_complex = cfft.n()
map = maptbx.structure_factors.to_map(
space_group=f_calc.space_group(),
anomalous_flag=anomalous_flag,
miller_indices=f_calc.indices(),
structure_factors=f_calc.data(),
n_real=n_real,
map_grid=flex.grid(n_complex),
conjugate_flag=conjugate_flag)
f_calc_p1 = f_calc.expand_to_p1()
map_p1 = maptbx.structure_factors.to_map(
space_group=f_calc_p1.space_group(),
anomalous_flag=anomalous_flag,
miller_indices=f_calc_p1.indices(),
structure_factors=f_calc_p1.data(),
n_real=n_real,
map_grid=flex.grid(n_complex),
conjugate_flag=conjugate_flag)
assert flex.max(flex.abs(map_p1.complex_map() - map.complex_map())) < 1.e-10
if (not anomalous_flag):
real_map = rfft.backward(map.complex_map())
assert real_map.all() == rfft.m_real()
else:
real_map = cfft.backward(map.complex_map())
assert not real_map.is_padded()
if (0 or verbose):
if (not anomalous_flag):
maptbx.statistics(real_map).show_summary()
maptbx.statistics(real_map).show_summary()
else:
maptbx.statistics(flex.real(real_map)).show_summary()
maptbx.statistics(flex.imag(real_map)).show_summary()
n_real_under_sampled = [n//under_sampling for n in n_real]
if (not anomalous_flag):
rfft = fftpack.real_to_complex_3d(n_real_under_sampled)
n_complex_under_sampled = rfft.n_complex()
else:
cfft = fftpack.complex_to_complex_3d(n_real_under_sampled)
n_complex_under_sampled = cfft.n()
under_sampled_map = maptbx.structure_factors.to_map(
space_group=f_calc.space_group(),
anomalous_flag=anomalous_flag,
miller_indices=f_calc.indices(),
structure_factors=f_calc.data(),
n_real=n_real_under_sampled,
map_grid=flex.grid(n_complex_under_sampled),
conjugate_flag=conjugate_flag)
under_sampled_map_p1 = maptbx.structure_factors.to_map(
space_group=f_calc_p1.space_group(),
anomalous_flag=anomalous_flag,
miller_indices=f_calc_p1.indices(),
structure_factors=f_calc_p1.data(),
n_real=n_real_under_sampled,
map_grid=flex.grid(n_complex_under_sampled),
conjugate_flag=conjugate_flag)
assert flex.max(flex.abs(under_sampled_map_p1.complex_map()
- under_sampled_map.complex_map())) < 1.e-10
if (not anomalous_flag):
under_sampled_map_before_fft = under_sampled_map.complex_map().deep_copy()
under_sampled_real_map = rfft.backward(under_sampled_map.complex_map())
assert under_sampled_real_map.all() == rfft.m_real()
else:
under_sampled_real_map = cfft.backward(under_sampled_map.complex_map())
assert not under_sampled_real_map.is_padded()
if (0 or verbose):
if (not anomalous_flag):
maptbx.statistics(under_sampled_real_map).show_summary()
maptbx.statistics(under_sampled_real_map).show_summary()
else:
maptbx.statistics(flex.real(under_sampled_real_map)).show_summary()
maptbx.statistics(flex.imag(under_sampled_real_map)).show_summary()
if (0 or verbose):
print real_map.all(), n_complex
print under_sampled_real_map.all(), n_complex_under_sampled
if (not anomalous_flag):
x_source = real_map
y_source = under_sampled_real_map
else:
x_source = flex.real(real_map)
y_source = flex.real(under_sampled_real_map)
x = flex.double()
n = x_source.focus()
for i in xrange(0, n[0], under_sampling):
for j in xrange(0, n[1], under_sampling):
for k in xrange(0, n[2], under_sampling):
x.append(x_source[(i,j,k)])
y = maptbx.copy(y_source, flex.grid(y_source.focus())).as_1d()
if (0 or verbose):
print "x:", tuple(x)
print "y:", tuple(y)
assert flex.max(flex.abs(x-y)) \
< (flex.max(flex.abs(x))+flex.max(flex.abs(y)))/2*1.e-6
if (under_sampling == 1):
x = maptbx.copy(x_source, flex.grid(x_source.focus())).as_1d()
c = flex.linear_correlation(x, y)
assert c.coefficient() >= 0.9999
