def test_MosaicCrystalKabsch2010():
mosaic_model = MosaicCrystalKabsch2010(
real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1",
)
mosaic_model2 = MosaicCrystalKabsch2010(
real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1",
)
assert (str(mosaic_model).replace("-0.0000", " 0.0000") == """\
Crystal:
Unit cell: 10.000, 11.000, 12.000, 90.000, 90.000, 90.000
Space group: P 1
U matrix: {{ 1.0000, 0.0000, 0.0000},
{ 0.0000, 1.0000, 0.0000},
{ 0.0000, 0.0000, 1.0000}}
B matrix: {{ 0.1000, 0.0000, 0.0000},
{ 0.0000, 0.0909, 0.0000},
{ 0.0000, 0.0000, 0.0833}}
A = UB: {{ 0.1000, 0.0000, 0.0000},
{ 0.0000, 0.0909, 0.0000},
{ 0.0000, 0.0000, 0.0833}}
Mosaicity: 0.000000""")
assert approx_equal(mosaic_model.get_mosaicity(), 0)
assert mosaic_model == mosaic_model2
mosaic_model2.set_mosaicity(0.01)
assert mosaic_model != mosaic_model2 # lgtm
def test_similarity():
model_1 = MosaicCrystalKabsch2010(
real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1",
)
model_1.set_mosaicity(0.5)
model_2 = MosaicCrystalKabsch2010(
real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1",
)
model_2.set_mosaicity(0.5)
assert model_1.is_similar_to(model_2)
model_1.set_mosaicity(-1)
model_2.set_mosaicity(-0.5)
assert model_1.is_similar_to(model_2) # test ignores negative mosaicity
model_1.set_mosaicity(0.5)
model_2.set_mosaicity(0.63) # outside tolerance
assert not model_1.is_similar_to(model_2)
model_2.set_mosaicity(0.62) # just inside tolerance
# orientation tests
R = matrix.sqr(model_2.get_U())
dr1 = matrix.col((1, 0, 0)).axis_and_angle_as_r3_rotation_matrix(0.0101,
deg=True)
dr2 = matrix.col((1, 0, 0)).axis_and_angle_as_r3_rotation_matrix(0.0099,
deg=True)
model_2.set_U(dr1 * R)
assert not model_1.is_similar_to(model_2) # outside tolerance
model_2.set_U(dr2 * R)
assert model_1.is_similar_to(model_2) # inside tolerance
def test_MosaicCrystalKabsch2010():
mosaic_model = MosaicCrystalKabsch2010(
real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1",
)
mosaic_model2 = MosaicCrystalKabsch2010(
real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1",
)
assert approx_equal(mosaic_model.get_mosaicity(), 0)
assert mosaic_model == mosaic_model2
mosaic_model2.set_mosaicity(0.01)
assert mosaic_model != mosaic_model2 # lgtm
# FIXME Crystal == MosaicCrystal gives unexpected result, depending on
# parameter order
# model4 = Crystal(real_space_a=(10,0,0),
# real_space_b=(0,11,0),
# real_space_c=(0,0,12),
# space_group_symbol="P 1")
# print "model4 == mosaic_model", model4 == mosaic_model # True
# print "mosaic_model == model4", mosaic_model == model4 # False
# print "mosaic_model2 == model4", mosaic_model2 == model4 # False
# print "model4 == mosaic_model2", model4 == mosaic_model2 # True
mosaic_model = MosaicCrystalSauter2014(
real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1",
)
mosaic_model2 = MosaicCrystalSauter2014(
real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1",
)
assert approx_equal(mosaic_model.get_half_mosaicity_deg(), 0)
assert approx_equal(mosaic_model.get_domain_size_ang(), 0)
assert mosaic_model == mosaic_model2
mosaic_model2.set_half_mosaicity_deg(0.01)
assert mosaic_model != mosaic_model2 # lgtm
mosaic_model2.set_half_mosaicity_deg(0)
assert mosaic_model == mosaic_model2 # lgtm
mosaic_model2.set_domain_size_ang(1000)
assert mosaic_model != mosaic_model2 # lgtm
def from_dict(d, t=None):
''' Convert the dictionary to a crystal model
Params:
d The dictionary of parameters
t The template dictionary to use
Returns:
The crystal model
'''
# If None, return None
if d == None:
if t == None: return None
else: return from_dict(t, None)
elif t != None:
d = dict(t.items() + d.items())
# Create the model from the dictionary
if 'ML_half_mosaicity_deg' in d:
assert 'ML_domain_size_ang' in d
if d['ML_half_mosaicity_deg'] is None or d['ML_domain_size_ang'] is None:
assert d['ML_half_mosaicity_deg'] is None and d['ML_domain_size_ang'] is None
else:
if 'mosaicity' in d and d['mosaicity'] > 0:
print "Warning, two kinds of mosaicity found. Using Sauter2014 model"
from dxtbx.model import MosaicCrystalSauter2014
return MosaicCrystalSauter2014.from_dict(d)
if 'mosaicity' in d:
from dxtbx.model import MosaicCrystalKabsch2010
return MosaicCrystalKabsch2010.from_dict(d)
else:
from dxtbx.model import Crystal
return Crystal.from_dict(d)
def expt_crystal_maker(self):
"""Construct the crystal object for the experiments file."""
a, b, c = self.ucell.parameters()[0:3]
direct_matrix = self.ori.direct_matrix()
real_a = direct_matrix[0:3]
real_b = direct_matrix[3:6]
real_c = direct_matrix[6:9]
lattice = self.ucell.lattice_symmetry_group()
found_it = False
if 'ML_half_mosaicity_deg' in self.data:
assert 'ML_domain_size_ang' in self.data
if d['ML_half_mosaicity_deg'][0] is None or d['ML_domain_size_ang'][0] is None:
assert d['ML_half_mosaicity_deg'][0] is None and d['ML_domain_size_ang'][0] is None
else:
found_it = True
if 'mosaicity' in self.data and self.data['mosaicity'] > 0:
print "Warning, two kinds of mosaicity found. Using Sauter2014 model"
from dxtbx.model import MosaicCrystalSauter2014
self.crystal = MosaicCrystalSauter2014(real_a, real_b, real_c, space_group=lattice)
self.crystal.set_half_mosaicity_deg(self.data['ML_half_mosaicity_deg'][0])
self.crystal.set_domain_size_ang(self.data['ML_domain_size_ang'][0])
if not found_it:
if 'mosaicity' in self.data:
from dxtbx.model import MosaicCrystalKabsch2010
self.crystal = MosaicCrystalKabsch2010(real_a, real_b, real_c, space_group=lattice)
self.crystal.set_mosaicity(self.data['mosaicity'])
else:
from dxtbx.model import Crystal
self.crystal = Crystal(real_a, real_b, real_c, space_group=lattice)
if 'identified_isoform' in self.data.keys() and self.data['identified_isoform'] is not None:
self.crystal.identified_isoform = self.data['identified_isoform']
def test_crystal(mosaic):
from dxtbx.model import CrystalFactory
from scitbx import matrix
real_space_a = matrix.col((35.2402102454, -7.60002142787, 22.080026774))
real_space_b = matrix.col((22.659572494, 1.47163505925, -35.6586361881))
real_space_c = matrix.col((5.29417246554, 38.9981792999, 4.97368666613))
if mosaic:
from dxtbx.model import MosaicCrystalKabsch2010
c1 = MosaicCrystalKabsch2010(
real_space_a=real_space_a,
real_space_b=real_space_b,
real_space_c=real_space_c,
space_group_symbol="P 1 2/m 1")
c1.set_mosaicity(0.1)
else:
from dxtbx.model import Crystal
c1 = Crystal(
real_space_a=real_space_a,
real_space_b=real_space_b,
real_space_c=real_space_c,
space_group_symbol="P 1 2/m 1")
d = c1.to_dict()
c2 = CrystalFactory.from_dict(d)
eps = 1e-7
assert abs(matrix.col(d['real_space_a']) - real_space_a) <= eps
assert abs(matrix.col(d['real_space_b']) - real_space_b) <= eps
assert abs(matrix.col(d['real_space_c']) - real_space_c) <= eps
assert d['space_group_hall_symbol'] == "-P 2y"
if mosaic:
assert d['mosaicity'] == 0.1
assert c1 == c2
def test_mosaic_crystal(example_crystal):
c1 = MosaicCrystalKabsch2010(**example_crystal)
c1.set_mosaicity(0.1)
d = c1.to_dict()
c2 = CrystalFactory.from_dict(d)
for direction in ("real_space_a", "real_space_b", "real_space_c"):
assert abs(matrix.col(d[direction]) - example_crystal[direction]) <= 1e-7
assert d["space_group_hall_symbol"] == "-P 2y"
assert d["mosaicity"] == 0.1
assert c1 == c2
def to_crystal(filename):
"""Get the crystal model from the xparm file
Params:
filename The xparm/or integrate filename
Return:
The crystal model
"""
from rstbx.cftbx.coordinate_frame_converter import coordinate_frame_converter
from cctbx.sgtbx import space_group, space_group_symbols
# Get the real space coordinate frame
cfc = coordinate_frame_converter(filename)
real_space_a = cfc.get("real_space_a")
real_space_b = cfc.get("real_space_b")
real_space_c = cfc.get("real_space_c")
sg = cfc.get("space_group_number")
space_group = space_group(space_group_symbols(sg).hall())
mosaicity = cfc.get("mosaicity")
# Return the crystal model
if mosaicity is None:
from dxtbx.model import Crystal
crystal = Crystal(
real_space_a=real_space_a,
real_space_b=real_space_b,
real_space_c=real_space_c,
space_group=space_group,
)
else:
from dxtbx.model import MosaicCrystalKabsch2010
crystal = MosaicCrystalKabsch2010(
real_space_a=real_space_a,
real_space_b=real_space_b,
real_space_c=real_space_c,
space_group=space_group,
)
crystal.set_mosaicity(mosaicity)
return crystal
def prepare_dxtbx_models(self, setting_specific_ai, sg, isoform=None):
from dxtbx.model import BeamFactory
beam = BeamFactory.simple(wavelength=self.inputai.wavelength)
from dxtbx.model import DetectorFactory
detector = DetectorFactory.simple(
sensor=DetectorFactory.sensor("PAD"),
distance=setting_specific_ai.distance(),
beam_centre=[
setting_specific_ai.xbeam(),
setting_specific_ai.ybeam()
],
fast_direction="+x",
slow_direction="+y",
pixel_size=[self.pixel_size, self.pixel_size],
image_size=[self.inputpd['size1'], self.inputpd['size1']],
)
direct = matrix.sqr(
setting_specific_ai.getOrientation().direct_matrix())
from dxtbx.model import MosaicCrystalKabsch2010
crystal = MosaicCrystalKabsch2010(
real_space_a=matrix.row(direct[0:3]),
real_space_b=matrix.row(direct[3:6]),
real_space_c=matrix.row(direct[6:9]),
space_group_symbol=sg,
)
crystal.set_mosaicity(setting_specific_ai.getMosaicity())
if isoform is not None:
newB = matrix.sqr(isoform.fractionalization_matrix()).transpose()
crystal.set_B(newB)
from dxtbx.model import Experiment, ExperimentList
experiments = ExperimentList()
experiments.append(
Experiment(beam=beam, detector=detector, crystal=crystal))
print(beam)
print(detector)
print(crystal)
return experiments
def from_dict(d, t=None):
"""Convert the dictionary to a crystal model
Params:
d The dictionary of parameters
t The template dictionary to use
Returns:
The crystal model
"""
if d is None and t is None:
return None
joint = t.copy() if t else {}
joint.update(d)
# Create the model from the dictionary
if "ML_half_mosaicity_deg" in joint:
assert "ML_domain_size_ang" in joint
if (joint["ML_half_mosaicity_deg"] is None
or joint["ML_domain_size_ang"] is None):
assert (joint["ML_half_mosaicity_deg"] is None
and joint["ML_domain_size_ang"] is None)
else:
if joint.get("mosaicity", 0) > 0:
print(
"Warning, two kinds of mosaicity found. Using Sauter2014 model"
)
from dxtbx.model import MosaicCrystalSauter2014
return MosaicCrystalSauter2014.from_dict(joint)
if "mosaicity" in joint:
from dxtbx.model import MosaicCrystalKabsch2010
return MosaicCrystalKabsch2010.from_dict(joint)
else:
from dxtbx.model import Crystal
return Crystal.from_dict(joint)
def test_crystal_model():
real_space_a = matrix.col((10, 0, 0))
real_space_b = matrix.col((0, 11, 0))
real_space_c = matrix.col((0, 0, 12))
model = Crystal(real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1")
# This doesn't work as python class uctbx.unit_cell(uctbx_ext.unit_cell)
# so C++ and python classes are different types
#assert isinstance(model.get_unit_cell(), uctbx.unit_cell)
assert model.get_unit_cell().parameters() == (10.0, 11.0, 12.0, 90.0, 90.0,
90.0)
assert approx_equal(model.get_A(),
(1 / 10, 0, 0, 0, 1 / 11, 0, 0, 0, 1 / 12))
assert approx_equal(
matrix.sqr(model.get_A()).inverse(), (10, 0, 0, 0, 11, 0, 0, 0, 12))
assert approx_equal(model.get_B(), model.get_A())
assert approx_equal(model.get_U(), (1, 0, 0, 0, 1, 0, 0, 0, 1))
assert approx_equal(model.get_real_space_vectors(),
(real_space_a, real_space_b, real_space_c))
assert model.get_crystal_symmetry().unit_cell().parameters() == \
model.get_unit_cell().parameters()
assert model.get_crystal_symmetry().space_group() == model.get_space_group(
)
model2 = Crystal(real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1")
assert model == model2 and not (model != model2)
model2a = Crystal(model.get_A(), model.get_space_group())
assert model == model2a and not (model != model2a)
model2b = Crystal(matrix.sqr(model.get_A()).inverse().elems,
model.get_space_group().type().lookup_symbol(),
reciprocal=False)
assert model == model2b and not (model != model2b)
# rotate 45 degrees about x-axis
R1 = matrix.sqr(
(1, 0, 0, 0, math.cos(math.pi / 4), -math.sin(math.pi / 4), 0,
math.sin(math.pi / 4), math.cos(math.pi / 4)))
# rotate 30 degrees about y-axis
R2 = matrix.sqr((math.cos(math.pi / 6), 0, math.sin(math.pi / 6), 0, 1, 0,
-math.sin(math.pi / 6), 0, math.cos(math.pi / 6)))
# rotate 60 degrees about z-axis
R3 = matrix.sqr((math.cos(math.pi / 3), -math.sin(math.pi / 3), 0,
math.sin(math.pi / 3), math.cos(math.pi / 3), 0, 0, 0, 1))
R = R1 * R2 * R3
model.set_U(R)
# B is unchanged
assert approx_equal(model.get_B(),
(1 / 10, 0, 0, 0, 1 / 11, 0, 0, 0, 1 / 12))
assert approx_equal(model.get_U(), R)
assert approx_equal(model.get_A(),
matrix.sqr(model.get_U()) * matrix.sqr(model.get_B()))
a_, b_, c_ = model.get_real_space_vectors()
assert approx_equal(a_, R * real_space_a)
assert approx_equal(b_, R * real_space_b)
assert approx_equal(c_, R * real_space_c)
assert str(model).replace("-0.0000", " 0.0000") == """\
Crystal:
Unit cell: (10.000, 11.000, 12.000, 90.000, 90.000, 90.000)
Space group: P 1
U matrix: {{ 0.4330, -0.7500, 0.5000},
{ 0.7891, 0.0474, -0.6124},
{ 0.4356, 0.6597, 0.6124}}
B matrix: {{ 0.1000, 0.0000, 0.0000},
{ 0.0000, 0.0909, 0.0000},
{ 0.0000, 0.0000, 0.0833}}
A = UB: {{ 0.0433, -0.0682, 0.0417},
{ 0.0789, 0.0043, -0.0510},
{ 0.0436, 0.0600, 0.0510}}
"""
model.set_B((1 / 12, 0, 0, 0, 1 / 12, 0, 0, 0, 1 / 12))
assert approx_equal(model.get_unit_cell().parameters(),
(12, 12, 12, 90, 90, 90))
U = matrix.sqr((0.3455, -0.2589, -0.9020, 0.8914, 0.3909, 0.2293, 0.2933,
-0.8833, 0.3658))
B = matrix.sqr((1 / 13, 0, 0, 0, 1 / 13, 0, 0, 0, 1 / 13))
model.set_A(U * B)
assert approx_equal(model.get_A(), U * B)
assert approx_equal(model.get_U(), U, 1e-4)
assert approx_equal(model.get_B(), B, 1e-5)
model3 = Crystal(real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group=sgtbx.space_group_info("P 222").group())
assert model3.get_space_group().type().hall_symbol() == " P 2 2"
assert model != model3
#
sgi_ref = sgtbx.space_group_info(number=230)
model_ref = Crystal(real_space_a=(44, 0, 0),
real_space_b=(0, 44, 0),
real_space_c=(0, 0, 44),
space_group=sgi_ref.group())
assert approx_equal(model_ref.get_U(), (1, 0, 0, 0, 1, 0, 0, 0, 1))
assert approx_equal(model_ref.get_B(),
(1 / 44, 0, 0, 0, 1 / 44, 0, 0, 0, 1 / 44))
assert approx_equal(model_ref.get_A(), model_ref.get_B())
assert approx_equal(model_ref.get_unit_cell().parameters(),
(44, 44, 44, 90, 90, 90))
a_ref, b_ref, c_ref = map(matrix.col, model_ref.get_real_space_vectors())
cb_op_to_primitive = sgi_ref.change_of_basis_op_to_primitive_setting()
model_primitive = model_ref.change_basis(cb_op_to_primitive)
cb_op_to_reference = model_primitive.get_space_group().info()\
.change_of_basis_op_to_reference_setting()
a_prim, b_prim, c_prim = map(matrix.col,
model_primitive.get_real_space_vectors())
#print cb_op_to_primitive.as_abc()
##'-1/2*a+1/2*b+1/2*c,1/2*a-1/2*b+1/2*c,1/2*a+1/2*b-1/2*c'
assert approx_equal(a_prim, -1 / 2 * a_ref + 1 / 2 * b_ref + 1 / 2 * c_ref)
assert approx_equal(b_prim, 1 / 2 * a_ref - 1 / 2 * b_ref + 1 / 2 * c_ref)
assert approx_equal(c_prim, 1 / 2 * a_ref + 1 / 2 * b_ref - 1 / 2 * c_ref)
#print cb_op_to_reference.as_abc()
##b+c,a+c,a+b
assert approx_equal(a_ref, b_prim + c_prim)
assert approx_equal(b_ref, a_prim + c_prim)
assert approx_equal(c_ref, a_prim + b_prim)
assert approx_equal(model_primitive.get_U(), [
-0.5773502691896258, 0.40824829046386285, 0.7071067811865476,
0.5773502691896257, -0.4082482904638631, 0.7071067811865476,
0.5773502691896257, 0.8164965809277259, 0.0
])
assert approx_equal(model_primitive.get_B(), [
0.0262431940540739, 0.0, 0.0, 0.00927837023781507, 0.02783511071344521,
0.0, 0.01607060866333063, 0.01607060866333063, 0.03214121732666125
])
assert approx_equal(
model_primitive.get_A(),
(0, 1 / 44, 1 / 44, 1 / 44, 0, 1 / 44, 1 / 44, 1 / 44, 0))
assert approx_equal(model_primitive.get_unit_cell().parameters(), [
38.1051177665153, 38.1051177665153, 38.1051177665153,
109.47122063449069, 109.47122063449069, 109.47122063449069
])
assert model_ref != model_primitive
model_ref_recycled = model_primitive.change_basis(cb_op_to_reference)
assert approx_equal(model_ref.get_U(), model_ref_recycled.get_U())
assert approx_equal(model_ref.get_B(), model_ref_recycled.get_B())
assert approx_equal(model_ref.get_A(), model_ref_recycled.get_A())
assert approx_equal(model_ref.get_unit_cell().parameters(),
model_ref_recycled.get_unit_cell().parameters())
assert model_ref == model_ref_recycled
#
uc = uctbx.unit_cell(
(58.2567, 58.1264, 39.7093, 46.9077, 46.8612, 62.1055))
sg = sgtbx.space_group_info(symbol="P1").group()
cs = crystal.symmetry(unit_cell=uc, space_group=sg)
cb_op_to_minimum = cs.change_of_basis_op_to_minimum_cell()
# the reciprocal matrix
B = matrix.sqr(uc.fractionalization_matrix()).transpose()
U = random_rotation()
direct_matrix = (U * B).inverse()
model = Crystal(direct_matrix[:3],
direct_matrix[3:6],
direct_matrix[6:9],
space_group=sg)
assert uc.is_similar_to(model.get_unit_cell())
uc_minimum = uc.change_basis(cb_op_to_minimum)
model_minimum = model.change_basis(cb_op_to_minimum)
assert uc_minimum.is_similar_to(model_minimum.get_unit_cell())
assert model_minimum != model
model_minimum.update(model)
assert model_minimum == model
#
from scitbx.math import euler_angles
A_static = matrix.sqr(model.get_A())
A_as_scan_points = [A_static]
num_scan_points = 11
for i in range(num_scan_points - 1):
A_as_scan_points.append(
A_as_scan_points[-1] *
matrix.sqr(euler_angles.xyz_matrix(0.1, 0.2, 0.3)))
model.set_A_at_scan_points(A_as_scan_points)
model_minimum = model.change_basis(cb_op_to_minimum)
assert model.num_scan_points == model_minimum.num_scan_points == num_scan_points
M = matrix.sqr(cb_op_to_minimum.c_inv().r().transpose().as_double())
M_inv = M.inverse()
for i in range(num_scan_points):
A_orig = matrix.sqr(model.get_A_at_scan_point(i))
A_min = matrix.sqr(model_minimum.get_A_at_scan_point(i))
assert approx_equal(A_min, A_orig * M_inv)
mosaic_model = MosaicCrystalKabsch2010(real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1")
mosaic_model2 = MosaicCrystalKabsch2010(real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1")
assert approx_equal(mosaic_model.get_mosaicity(), 0)
assert mosaic_model == mosaic_model2
mosaic_model2.set_mosaicity(0.01)
assert mosaic_model != mosaic_model2
# FIXME Crystal == MosaicCrystal gives unexpected result, depending on
# parameter order
# model4 = Crystal(real_space_a=(10,0,0),
# real_space_b=(0,11,0),
# real_space_c=(0,0,12),
# space_group_symbol="P 1")
# print "model4 == mosaic_model", model4 == mosaic_model # True
# print "mosaic_model == model4", mosaic_model == model4 # False
# print "mosaic_model2 == model4", mosaic_model2 == model4 # False
# print "model4 == mosaic_model2", model4 == mosaic_model2 # True
mosaic_model = MosaicCrystalSauter2014(real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1")
mosaic_model2 = MosaicCrystalSauter2014(real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1")
assert approx_equal(mosaic_model.get_half_mosaicity_deg(), 0)
assert approx_equal(mosaic_model.get_domain_size_ang(), 0)
assert mosaic_model == mosaic_model2
mosaic_model2.set_half_mosaicity_deg(0.01)
assert mosaic_model != mosaic_model2
mosaic_model2.set_half_mosaicity_deg(0)
assert mosaic_model == mosaic_model2
mosaic_model2.set_domain_size_ang(1000)
assert mosaic_model != mosaic_model2
