def tst_crystal_with_scan_points(self):
from dxtbx.model import Crystal, 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))
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")
A = c1.get_A()
c1.set_A_at_scan_points([A for i in range(5)])
d = c1.to_dict()
c2 = CrystalFactory.from_dict(d)
eps = 1e-9
for Acomp in (d['A_at_scan_points']):
for e1, e2 in zip(A, Acomp):
assert (abs(e1 - e2) <= eps)
assert (c1 == c2)
print 'OK'
def test_crystal_with_scan_points(example_crystal):
c1 = Crystal(**example_crystal)
A = c1.get_A()
c1.set_A_at_scan_points([A for i in range(5)])
# Set the B covariance. The values are nonsense, just ensure they are
# all different
cov_B = flex.double(range(9 * 9)) * 1e-5
c1.set_B_covariance(cov_B)
cov_B.reshape(flex.grid(1, 9, 9))
cov_B_array = flex.double(flex.grid(5, 9, 9))
for i in range(5):
cov_B_array[i:(i + 1), :, :] = cov_B
c1.set_B_covariance_at_scan_points(cov_B_array)
cov_B = c1.get_B_covariance()
d = c1.to_dict()
c2 = CrystalFactory.from_dict(d)
eps = 1e-9
for Acomp in d["A_at_scan_points"]:
for e1, e2 in zip(A, Acomp):
assert abs(e1 - e2) <= eps
for covBcomp in d["B_covariance_at_scan_points"]:
for e1, e2 in zip(cov_B, covBcomp):
assert abs(e1 - e2) <= eps
assert c1 == c2
def test_crystal_with_scan_points():
from dxtbx.model import Crystal, 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))
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",
)
A = c1.get_A()
c1.set_A_at_scan_points([A for i in range(5)])
# Set the B covariance. The values are nonsense, just ensure they are
# all different
from scitbx.array_family import flex
cov_B = flex.double(range((9 * 9))) * 1e-5
c1.set_B_covariance(cov_B)
cov_B.reshape(flex.grid(1, 9, 9))
cov_B_array = flex.double(flex.grid(5, 9, 9))
for i in range(5):
cov_B_array[i : (i + 1), :, :] = cov_B
c1.set_B_covariance_at_scan_points(cov_B_array)
cov_B = c1.get_B_covariance()
d = c1.to_dict()
c2 = CrystalFactory.from_dict(d)
eps = 1e-9
for Acomp in d["A_at_scan_points"]:
for e1, e2 in zip(A, Acomp):
assert abs(e1 - e2) <= eps
for covBcomp in d["B_covariance_at_scan_points"]:
for e1, e2 in zip(cov_B, covBcomp):
assert abs(e1 - e2) <= eps
assert c1 == c2
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
model2a = Crystal(model.get_A(), model.get_space_group())
assert model == model2a
model2b = Crystal(
matrix.sqr(model.get_A()).inverse().elems,
model.get_space_group().type().lookup_symbol(),
reciprocal=False,
)
assert 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())
assert (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)
assert 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 # lgtm
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)
assert model.get_unit_cell().parameters() == pytest.approx(
(58.2567, 58.1264, 39.7093, 46.9077, 46.8612, 62.1055))
uc = uctbx.unit_cell((10, 11, 12, 91, 92, 93))
model.set_unit_cell(uc)
assert model.get_unit_cell().parameters() == pytest.approx(uc.parameters())
def test_check_old_vs_new():
from dxtbx.tests.model.crystal_model_old import crystal_model_old
model_1 = Crystal(
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 = crystal_model_old(
real_space_a=(10, 0, 0),
real_space_b=(0, 11, 0),
real_space_c=(0, 0, 12),
space_group_symbol="P 1",
)
cov_B = matrix.sqr([1] * (9 * 9))
model_1.set_B_covariance(cov_B)
model_2.set_B_covariance(cov_B)
A_list = [model_1.get_A() for i in range(20)]
model_1.set_A_at_scan_points(A_list)
model_2.set_A_at_scan_points(A_list)
A1 = model_1.get_A()
A2 = model_2.get_A()
U1 = model_1.get_U()
U2 = model_2.get_U()
B1 = model_1.get_B()
B2 = model_2.get_B()
UC1 = model_1.get_unit_cell()
UC2 = model_2.get_unit_cell()
RSV1 = model_1.get_real_space_vectors()
RSV2 = model_2.get_real_space_vectors()
SG1 = model_1.get_space_group()
SG2 = model_2.get_space_group()
assert model_1.num_scan_points == model_2.num_scan_points
A_list_1 = [
model_1.get_A_at_scan_point(i)
for i in range(model_1.get_num_scan_points())
]
A_list_2 = [
model_2.get_A_at_scan_point(i)
for i in range(model_1.get_num_scan_points())
]
B_list_1 = [
model_1.get_B_at_scan_point(i)
for i in range(model_1.get_num_scan_points())
]
B_list_2 = [
model_2.get_B_at_scan_point(i)
for i in range(model_1.get_num_scan_points())
]
U_list_1 = [
model_1.get_U_at_scan_point(i)
for i in range(model_1.get_num_scan_points())
]
U_list_2 = [
model_2.get_U_at_scan_point(i)
for i in range(model_1.get_num_scan_points())
]
assert approx_equal(A1, A2)
assert approx_equal(B1, B2)
assert approx_equal(U1, U2)
assert approx_equal(UC1.parameters(), UC2.parameters())
assert approx_equal(RSV1[0], RSV2[0])
assert approx_equal(RSV1[1], RSV2[1])
assert approx_equal(RSV1[2], RSV2[2])
assert str(SG1.info()) == str(SG2.info())
for i in range(model_1.get_num_scan_points()):
assert approx_equal(A_list_1[i], A_list_2[i])
assert approx_equal(B_list_1[i], B_list_2[i])
assert approx_equal(U_list_1[i], U_list_2[i])
cell_sd_1 = model_1.get_cell_parameter_sd()
cell_sd_2 = model_2.get_cell_parameter_sd()
cell_volume_sd_1 = model_1.get_cell_volume_sd()
cell_volume_sd_2 = model_2.get_cell_volume_sd()
covB1 = model_1.get_B_covariance()
covB2 = model_1.get_B_covariance()
assert approx_equal(covB1, covB2)
assert approx_equal(cell_volume_sd_1, cell_volume_sd_2)
assert approx_equal(cell_sd_1, cell_sd_2)
def dump(experiments, directory):
"""
Dump the experiments in mosflm format
:param experiments: The experiments to dump
:param directory: The directory to write to
"""
for i, experiment in enumerate(experiments):
suffix = ""
if len(experiments) > 1:
suffix = "_%i" % (i + 1)
sub_dir = "%s%s" % (directory, suffix)
if not os.path.isdir(sub_dir):
os.makedirs(sub_dir)
detector = experiment.detector
beam = experiment.beam
goniometer = experiment.goniometer
# XXX imageset is getting the experimental geometry from the image files
# rather than the input models.expt file
imageset = experiment.imageset
R_to_mosflm = align_reference_frame(
beam.get_s0(),
(1.0, 0.0, 0.0),
goniometer.get_rotation_axis(),
(0.0, 0.0, 1.0),
)
cryst = experiment.crystal
cryst = cryst.change_basis(cryst.get_space_group().info().
change_of_basis_op_to_reference_setting())
A = matrix.sqr(cryst.get_A())
A_inv = A.inverse()
real_space_a = R_to_mosflm * A_inv.elems[:3]
real_space_b = R_to_mosflm * A_inv.elems[3:6]
real_space_c = R_to_mosflm * A_inv.elems[6:9]
cryst_mosflm = Crystal(
real_space_a,
real_space_b,
real_space_c,
space_group=cryst.get_space_group(),
)
A_mosflm = matrix.sqr(cryst_mosflm.get_A())
U_mosflm = matrix.sqr(cryst_mosflm.get_U())
assert U_mosflm.is_r3_rotation_matrix(), U_mosflm
w = beam.get_wavelength()
index_mat = os.path.join(sub_dir, "index.mat")
mosflm_in = os.path.join(sub_dir, "mosflm.in")
print("Exporting experiment to %s and %s" % (index_mat, mosflm_in))
with open(index_mat, "w") as f:
f.write(
format_mosflm_mat(w * A_mosflm, U_mosflm,
cryst.get_unit_cell()))
img_dir, template = os.path.split(imageset.get_template())
symmetry = cryst_mosflm.get_space_group().type().number()
beam_centre = tuple(
reversed(detector[0].get_beam_centre(beam.get_s0())))
distance = detector[0].get_directed_distance()
with open(mosflm_in, "w") as f:
f.write(
write_mosflm_input(
directory=img_dir,
template=template,
symmetry=symmetry,
beam_centre=beam_centre,
distance=distance,
mat_file="index.mat",
))
def write_par_file(file_name, experiment):
from scitbx import matrix
from dxtbx.model import Crystal
from rstbx.cftbx.coordinate_frame_helpers import align_reference_frame
from iotbx.mtz.extract_from_symmetry_lib import ccp4_symbol
imageset = experiment.imageset
detector = imageset.get_detector()
goniometer = imageset.get_goniometer()
beam = imageset.get_beam()
scan = imageset.get_scan()
R_to_mosflm = align_reference_frame(beam.get_s0(), (1.0, 0.0, 0.0),
goniometer.get_rotation_axis(),
(0.0, 0.0, 1.0))
cryst = experiment.crystal
cryst = cryst.change_basis(
cryst.get_space_group().info()\
.change_of_basis_op_to_reference_setting())
A = matrix.sqr(cryst.get_A())
A_inv = A.inverse()
real_space_a = R_to_mosflm * A_inv.elems[:3]
real_space_b = R_to_mosflm * A_inv.elems[3:6]
real_space_c = R_to_mosflm * A_inv.elems[6:9]
cryst_mosflm = Crystal(real_space_a,
real_space_b,
real_space_c,
space_group=cryst.get_space_group())
A_mosflm = matrix.sqr(cryst_mosflm.get_A())
U_mosflm = matrix.sqr(cryst_mosflm.get_U())
B_mosflm = matrix.sqr(cryst_mosflm.get_B())
UB_mosflm = U_mosflm * B_mosflm
uc_params = cryst_mosflm.get_unit_cell().parameters()
assert U_mosflm.is_r3_rotation_matrix(), U_mosflm
symmetry = cryst_mosflm.get_space_group().type().number()
beam_centre = tuple(reversed(detector[0].get_beam_centre(beam.get_s0())))
distance = detector[0].get_directed_distance()
polarization = R_to_mosflm * matrix.col(beam.get_polarization_normal())
rotation = matrix.col(goniometer.get_rotation_axis())
if (rotation.angle(matrix.col(detector[0].get_fast_axis())) <
rotation.angle(matrix.col(detector[0].get_slow_axis()))):
direction = 'FAST'
else:
direction = 'SLOW'
rotation = R_to_mosflm * rotation
# Calculate average spot diameter for SEPARATION parameter
# http://xds.mpimf-heidelberg.mpg.de/html_doc/xds_parameters.html
# BEAM_DIVERGENCE=
# This value is approximately arctan(spot diameter/DETECTOR_DISTANCE)
import math
profile = experiment.profile
spot_diameter = math.tan(profile.delta_b() * math.pi / 180) * distance
spot_diameter_px = spot_diameter * detector[0].get_pixel_size()[0]
# determine parameters for RASTER keyword
# http://www.mrc-lmb.cam.ac.uk/harry/cgi-bin/keyword2.cgi?RASTER
# NXS, NYS (odd integers) define the overall dimensions of the rectangular array of pixels for each spot
# NXS and NYS are set to twice the spot size plus 5 pixels
nxs = 2 * int(math.ceil(spot_diameter_px)) + 5
nys = nxs
# NRX, NRY are the number of columns or rows of points in the background rim
# NRX and NRY are set to half the spot size plus 2 pixels
nrx = int(math.ceil(0.5 * spot_diameter_px)) + 2
nry = nrx
# NC the corner background cut-off which corresponds to a half-square of side NC points
# NC is set to the mean of the spot size in X and Y plus 4
nc = int(math.ceil(spot_diameter_px)) + 4
def space_group_symbol(space_group):
symbol = ccp4_symbol(space_group.info(),
lib_name='syminfo.lib',
require_at_least_one_lib=False)
if symbol != 'P 1':
symbol = symbol.replace(' 1', '')
symbol = symbol.replace(' ', '')
return symbol
logger.info('Saving BEST parameter file to %s' % file_name)
with open(file_name, 'wb') as f: #
print >> f, '# parameter file for BEST'
print >> f, 'TITLE From DIALS'
print >> f, 'DETECTOR PILA'
print >> f, 'SITE Not set'
print >> f, 'DIAMETER %6.2f' % (max(
detector[0].get_image_size()) * detector[0].get_pixel_size()[0])
print >> f, 'PIXEL %s' % detector[0].get_pixel_size()[0]
print >> f, 'ROTAXIS %4.2f %4.2f %4.2f' % rotation.elems, direction
print >> f, 'POLAXIS %4.2f %4.2f %4.2f' % polarization.elems
print >> f, 'GAIN 1.00' # correct for Pilatus images
# http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/FAQ#You_said_that_the_XDS_deals_with_high_mosaicity._How_high_mosaicity_is_still_manageable.3F
# http://journals.iucr.org/d/issues/2012/01/00/wd5161/index.html
# Transform from XDS defintion of sigma_m to FWHM (MOSFLM mosaicity definition)
print >> f, 'CMOSAIC %.2f' % (experiment.profile.sigma_m() *
2.355)
print >> f, 'PHISTART %.2f' % scan.get_oscillation_range()[0]
print >> f, 'PHIWIDTH %.2f' % scan.get_oscillation()[1]
print >> f, 'DISTANCE %7.2f' % distance
print >> f, 'WAVELENGTH %.5f' % beam.get_wavelength()
print >> f, 'POLARISATION %7.5f' % beam.get_polarization_fraction()
print >> f, 'SYMMETRY %s' % space_group_symbol(
cryst.get_space_group())
print >> f, 'UB %9.6f %9.6f %9.6f' % UB_mosflm[:3]
print >> f, ' %9.6f %9.6f %9.6f' % UB_mosflm[3:6]
print >> f, ' %9.6f %9.6f %9.6f' % UB_mosflm[6:]
print >> f, 'CELL %8.2f %8.2f %8.2f %6.2f %6.2f %6.2f' % uc_params
print >> f, 'RASTER %i %i %i %i %i' % (nxs, nys, nc, nrx,
nry)
print >> f, 'SEPARATION %.3f %.3f' % (spot_diameter,
spot_diameter)
print >> f, 'BEAM %8.3f %8.3f' % beam_centre
print >> f, '# end of parameter file for BEST'
def test_compare_example():
experiments = ExperimentListFactory.from_json(json_is, check_format=False)
for experiment in experiments:
header = {
"DIM": "2",
"DENZO_X_BEAM": "97.185",
"RANK": "0",
"PREFIX": "step5_000009",
"BEAM_CENTER_Y": "97.13",
"BEAM_CENTER_X": "97.13",
"WAVELENGTH": "1.30432",
"OSC_START": "0",
"ADC_OFFSET": "10",
"BYTE_ORDER": "little_endian",
"DIRECT_SPACE_ABC":
"2.7790989649304656,3.721227037283121,0.616256870237976,-4.231398741367156,1.730877297917864,1.0247061633019547,2.9848502901631253,-4.645083818143041,28.595825588147285",
"OSC_RANGE": "0",
"DIALS_ORIGIN": "-97.185,97.185,-50",
"MOSFLM_CENTER_X": "97.13",
"MOSFLM_CENTER_Y": "97.13",
"CLOSE_DISTANCE": "50",
"BEAMLINE": "fake",
"TWOTHETA": "0",
"ADXV_CENTER_Y": "96.965",
"ADXV_CENTER_X": "97.185",
"HEADER_BYTES": "1024",
"DETECTOR_SN": "000",
"DISTANCE": "50",
"PHI": "0",
"SIZE1": "1765",
"SIZE2": "1765",
"XDS_ORGX": "884",
"XDS_ORGY": "884",
"DENZO_Y_BEAM": "97.185",
"TIME": "1",
"TYPE": "unsigned_short",
"PIXEL_SIZE": "0.11",
}
# the header of the simulated image, containing ground truth orientation
rsabc = (sqr([float(v)
for v in header["DIRECT_SPACE_ABC"].split(",")]) *
permute.inverse())
rsa = rsabc[0:3]
rsb = rsabc[3:6]
rsc = rsabc[6:9]
header_cryst = Crystal(rsa, rsb, rsc,
"P1").change_basis(CB_OP_C_P.inverse())
header_cryst.set_space_group(experiment.crystal.get_space_group())
print("Header crystal")
print(header_cryst)
expt_crystal = experiment.crystal
print("Integrated crystal")
print(expt_crystal)
header_ori = crystal_orientation.crystal_orientation(
header_cryst.get_A(), crystal_orientation.basis_type.reciprocal)
expt_ori = crystal_orientation.crystal_orientation(
expt_crystal.get_A(), crystal_orientation.basis_type.reciprocal)
print("Converted to cctbx")
header_ori.show()
expt_ori.show()
# assert the equivalence between dxtbx crystal object and the cctbx crystal_orientation object
assert approx_equal(header_cryst.get_U(), header_ori.get_U_as_sqr())
assert approx_equal(header_cryst.get_A(),
header_ori.reciprocal_matrix())
assert approx_equal(
header_cryst.get_B(),
sqr(header_ori.unit_cell().fractionalization_matrix()).transpose(),
)
assert approx_equal(expt_crystal.get_U(), expt_ori.get_U_as_sqr())
assert approx_equal(expt_crystal.get_A(), expt_ori.reciprocal_matrix())
assert approx_equal(
expt_crystal.get_B(),
sqr(expt_ori.unit_cell().fractionalization_matrix()).transpose(),
)
cb_op_align = sqr(
expt_ori.best_similarity_transformation(header_ori, 50, 1))
print("XYZ angles",
cb_op_align.r3_rotation_matrix_as_x_y_z_angles(deg=True))
aligned_ori = expt_ori.change_basis(cb_op_align)
U_integrated = aligned_ori.get_U_as_sqr()
U_ground_truth = header_ori.get_U_as_sqr()
missetting_rot = U_integrated * U_ground_truth.inverse()
print("determinant", missetting_rot.determinant())
assert approx_equal(missetting_rot.determinant(), 1.0)
assert missetting_rot.is_r3_rotation_matrix()
(
angle,
axis,
) = missetting_rot.r3_rotation_matrix_as_unit_quaternion(
).unit_quaternion_as_axis_and_angle(deg=True)
print("Angular offset is %13.10f deg." % (angle))
assert approx_equal(angle, 0.2609472065)
class Model(object):
def __init__(self, test_nave_model=False):
# Set up experimental models with regular geometry
from dxtbx.model import BeamFactory, DetectorFactory, GoniometerFactory
# Beam along the Z axis
self.beam = BeamFactory.make_beam(unit_s0=matrix.col((0, 0, 1)),
wavelength=1.0)
# Goniometer (used only for index generation) along X axis
self.goniometer = GoniometerFactory.known_axis(matrix.col((1, 0, 0)))
# Detector fast, slow along X, -Y; beam in the centre, 200 mm distance
dir1 = matrix.col((1, 0, 0))
dir2 = matrix.col((0, -1, 0))
centre = matrix.col((0, 0, 200))
npx_fast = npx_slow = 1000
pix_size = 0.2
origin = centre - (0.5 * npx_fast * pix_size * dir1 +
0.5 * npx_slow * pix_size * dir2)
self.detector = DetectorFactory.make_detector(
"PAD",
dir1,
dir2,
origin,
(pix_size, pix_size),
(npx_fast, npx_slow),
(0, 1.0e6),
)
# Cubic 100 A^3 crystal
a = matrix.col((100, 0, 0))
b = matrix.col((0, 100, 0))
c = matrix.col((0, 0, 100))
if test_nave_model:
from dxtbx.model import MosaicCrystalSauter2014
self.crystal = MosaicCrystalSauter2014(a,
b,
c,
space_group_symbol="P 1")
self.crystal.set_half_mosaicity_deg(500)
self.crystal.set_domain_size_ang(0.2)
else:
from dxtbx.model import Crystal
self.crystal = Crystal(a, b, c, space_group_symbol="P 1")
# Collect these models in an Experiment (ignoring the goniometer)
from dxtbx.model.experiment_list import Experiment
self.experiment = Experiment(
beam=self.beam,
detector=self.detector,
goniometer=None,
scan=None,
crystal=self.crystal,
imageset=None,
)
# Generate some reflections
self.reflections = self.generate_reflections()
def generate_reflections(self):
"""Use reeke_model to generate indices of reflections near to the Ewald
sphere that might be observed on a still image. Build a reflection_table
of these."""
from cctbx.sgtbx import space_group_info
space_group_type = space_group_info("P 1").group().type()
# create a ReekeIndexGenerator
UB = self.crystal.get_A()
axis = self.goniometer.get_rotation_axis()
s0 = self.beam.get_s0()
# use the same UB at the beginning and end - the margin parameter ensures
# we still have indices close to the Ewald sphere generated
from dials.algorithms.spot_prediction import ReekeIndexGenerator
r = ReekeIndexGenerator(UB,
UB,
space_group_type,
axis,
s0,
dmin=1.5,
margin=1)
# generate indices
hkl = r.to_array()
nref = len(hkl)
# create a reflection table
from dials.array_family import flex
table = flex.reflection_table()
table["flags"] = flex.size_t(nref, 0)
table["id"] = flex.int(nref, 0)
table["panel"] = flex.size_t(nref, 0)
table["miller_index"] = flex.miller_index(hkl)
table["entering"] = flex.bool(nref, True)
table["s1"] = flex.vec3_double(nref)
table["xyzcal.mm"] = flex.vec3_double(nref)
table["xyzcal.px"] = flex.vec3_double(nref)
return table
def run(space_group_info):
datablock_json = os.path.join(dials_regression, "indexing_test_data",
"i04_weak_data", "datablock_orig.json")
datablock = load.datablock(datablock_json, check_format=False)[0]
sweep = datablock.extract_imagesets()[0]
sweep._indices = sweep._indices[:20]
sweep.set_scan(sweep.get_scan()[:20])
import random
space_group = space_group_info.group()
unit_cell = space_group_info.any_compatible_unit_cell(
volume=random.uniform(1e4, 1e6))
crystal_symmetry = crystal.symmetry(unit_cell=unit_cell,
space_group=space_group)
crystal_symmetry.show_summary()
# the reciprocal matrix
B = matrix.sqr(unit_cell.fractionalization_matrix()).transpose()
U = random_rotation()
A = U * B
direct_matrix = A.inverse()
cryst_model = Crystal(direct_matrix[0:3],
direct_matrix[3:6],
direct_matrix[6:9],
space_group=space_group)
experiment = Experiment(imageset=sweep,
beam=sweep.get_beam(),
detector=sweep.get_detector(),
goniometer=sweep.get_goniometer(),
scan=sweep.get_scan(),
crystal=cryst_model)
predicted_reflections = flex.reflection_table.from_predictions(experiment)
use_fraction = 0.3
use_sel = flex.random_selection(
len(predicted_reflections),
int(use_fraction * len(predicted_reflections)))
predicted_reflections = predicted_reflections.select(use_sel)
miller_indices = predicted_reflections['miller_index']
miller_set = miller.set(crystal_symmetry,
miller_indices,
anomalous_flag=True)
predicted_reflections['xyzobs.mm.value'] = predicted_reflections[
'xyzcal.mm']
predicted_reflections['id'] = flex.int(len(predicted_reflections), 0)
from dials.algorithms.indexing.indexer import indexer_base
indexer_base.map_centroids_to_reciprocal_space(predicted_reflections,
sweep.get_detector(),
sweep.get_beam(),
sweep.get_goniometer())
# check that local and global indexing worked equally well in absence of errors
result = compare_global_local(experiment, predicted_reflections,
miller_indices)
assert result.misindexed_local == 0
assert result.misindexed_global == 0
a, b, c = map(matrix.col, cryst_model.get_real_space_vectors())
relative_error = 0.02
a *= (1 + relative_error)
b *= (1 + relative_error)
c *= (1 + relative_error)
cryst_model2 = Crystal(a, b, c, space_group=space_group)
experiment.crystal = cryst_model2
result = compare_global_local(experiment, predicted_reflections,
miller_indices)
# check that the local indexing did a better job given the errors in the basis vectors
#assert result.misindexed_local < result.misindexed_global
assert result.misindexed_local == 0
assert result.correct_local > result.correct_global
# usually the number misindexed is much smaller than this
assert result.misindexed_local < (0.001 * len(result.reflections_local))
# the reciprocal matrix
A = matrix.sqr(cryst_model.get_A())
A = random_rotation(angle_max=0.03) * A
direct_matrix = A.inverse()
cryst_model2 = Crystal(direct_matrix[0:3],
direct_matrix[3:6],
direct_matrix[6:9],
space_group=space_group)
experiment.crystal = cryst_model2
result = compare_global_local(experiment, predicted_reflections,
miller_indices)
# check that the local indexing did a better job given the errors in the basis vectors
assert result.misindexed_local <= result.misindexed_global, (
result.misindexed_local, result.misindexed_global)
assert result.misindexed_local < 0.01 * result.correct_local
assert result.correct_local > result.correct_global
# usually the number misindexed is much smaller than this
assert result.misindexed_local < (0.001 * len(result.reflections_local))
def test_compare_example():
experiments = ExperimentListFactory.from_json(json_is, check_format=False)
for experiment in experiments:
header = {
'DIM': '2',
'DENZO_X_BEAM': '97.185',
'RANK': '0',
'PREFIX': 'step5_000009',
'BEAM_CENTER_Y': '97.13',
'BEAM_CENTER_X': '97.13',
'WAVELENGTH': '1.30432',
'OSC_START': '0',
'ADC_OFFSET': '10',
'BYTE_ORDER': 'little_endian',
'DIRECT_SPACE_ABC':
'2.7790989649304656,3.721227037283121,0.616256870237976,-4.231398741367156,1.730877297917864,1.0247061633019547,2.9848502901631253,-4.645083818143041,28.595825588147285',
'OSC_RANGE': '0',
'DIALS_ORIGIN': '-97.185,97.185,-50',
'MOSFLM_CENTER_X': '97.13',
'MOSFLM_CENTER_Y': '97.13',
'CLOSE_DISTANCE': '50',
'BEAMLINE': 'fake',
'TWOTHETA': '0',
'ADXV_CENTER_Y': '96.965',
'ADXV_CENTER_X': '97.185',
'HEADER_BYTES': '1024',
'DETECTOR_SN': '000',
'DISTANCE': '50',
'PHI': '0',
'SIZE1': '1765',
'SIZE2': '1765',
'XDS_ORGX': '884',
'XDS_ORGY': '884',
'DENZO_Y_BEAM': '97.185',
'TIME': '1',
'TYPE': 'unsigned_short',
'PIXEL_SIZE': '0.11'
}
# the header of the simulated image, containing ground truth orientation
rsabc = sqr([float(v) for v in header['DIRECT_SPACE_ABC'].split(',')
]) * permute.inverse()
rsa = rsabc[0:3]
rsb = rsabc[3:6]
rsc = rsabc[6:9]
header_cryst = Crystal(rsa, rsb, rsc,
'P1').change_basis(CB_OP_C_P.inverse())
header_cryst.set_space_group(experiment.crystal.get_space_group())
print('Header crystal')
print(header_cryst)
expt_crystal = experiment.crystal
print('Integrated crystal')
print(expt_crystal)
header_ori = crystal_orientation.crystal_orientation(
header_cryst.get_A(), crystal_orientation.basis_type.reciprocal)
expt_ori = crystal_orientation.crystal_orientation(
expt_crystal.get_A(), crystal_orientation.basis_type.reciprocal)
print('Converted to cctbx')
header_ori.show()
expt_ori.show()
# assert the equivalence between dxtbx crystal object and the cctbx crystal_orientation object
assert approx_equal(header_cryst.get_U(), header_ori.get_U_as_sqr())
assert approx_equal(header_cryst.get_A(),
header_ori.reciprocal_matrix())
assert approx_equal(
header_cryst.get_B(),
sqr(header_ori.unit_cell().fractionalization_matrix()).transpose())
assert approx_equal(expt_crystal.get_U(), expt_ori.get_U_as_sqr())
assert approx_equal(expt_crystal.get_A(), expt_ori.reciprocal_matrix())
assert approx_equal(
expt_crystal.get_B(),
sqr(expt_ori.unit_cell().fractionalization_matrix()).transpose())
cb_op_align = sqr(
expt_ori.best_similarity_transformation(header_ori, 50, 1))
print('XYZ angles',
cb_op_align.r3_rotation_matrix_as_x_y_z_angles(deg=True))
aligned_ori = expt_ori.change_basis(cb_op_align)
U_integrated = aligned_ori.get_U_as_sqr()
U_ground_truth = header_ori.get_U_as_sqr()
missetting_rot = U_integrated * U_ground_truth.inverse()
print("determinant", missetting_rot.determinant())
assert approx_equal(missetting_rot.determinant(), 1.0)
assert missetting_rot.is_r3_rotation_matrix()
angle, axis = missetting_rot.r3_rotation_matrix_as_unit_quaternion(
).unit_quaternion_as_axis_and_angle(deg=True)
print("Angular offset is %13.10f deg." % (angle))
assert approx_equal(angle, 0.2609472065)
def test_assign_indices(dials_regression, space_group_symbol):
experiments_json = os.path.join(dials_regression, "indexing_test_data",
"i04_weak_data", "datablock_orig.json")
experiments = load.experiment_list(experiments_json, check_format=False)
sweep = experiments.imagesets()[0]
sweep = sweep[:20]
# set random seeds so tests more reliable
seed = 54321
random.seed(seed)
flex.set_random_seed(seed)
space_group_info = sgtbx.space_group_info(symbol=space_group_symbol)
space_group = space_group_info.group()
unit_cell = space_group_info.any_compatible_unit_cell(
volume=random.uniform(1e4, 1e6))
crystal_symmetry = crystal.symmetry(unit_cell=unit_cell,
space_group=space_group)
crystal_symmetry.show_summary()
# the reciprocal matrix
B = matrix.sqr(unit_cell.fractionalization_matrix()).transpose()
U = random_rotation()
A = U * B
direct_matrix = A.inverse()
cryst_model = Crystal(
direct_matrix[0:3],
direct_matrix[3:6],
direct_matrix[6:9],
space_group=space_group,
)
experiment = Experiment(
imageset=sweep,
beam=sweep.get_beam(),
detector=sweep.get_detector(),
goniometer=sweep.get_goniometer(),
scan=sweep.get_scan(),
crystal=cryst_model,
)
predicted_reflections = flex.reflection_table.from_predictions(experiment)
use_fraction = 0.3
use_sel = flex.random_selection(
len(predicted_reflections),
int(use_fraction * len(predicted_reflections)))
predicted_reflections = predicted_reflections.select(use_sel)
miller_indices = predicted_reflections["miller_index"]
predicted_reflections["xyzobs.mm.value"] = predicted_reflections[
"xyzcal.mm"]
predicted_reflections["id"] = flex.int(len(predicted_reflections), 0)
predicted_reflections.map_centroids_to_reciprocal_space(
sweep.get_detector(), sweep.get_beam(), sweep.get_goniometer())
# check that local and global indexing worked equally well in absence of errors
result = CompareGlobalLocal(experiment, predicted_reflections,
miller_indices)
assert result.misindexed_local == 0
assert result.misindexed_global == 0
a, b, c = map(matrix.col, cryst_model.get_real_space_vectors())
relative_error = 0.02
a *= 1 + relative_error
b *= 1 + relative_error
c *= 1 + relative_error
cryst_model2 = Crystal(a, b, c, space_group=space_group)
experiment.crystal = cryst_model2
result = CompareGlobalLocal(experiment, predicted_reflections,
miller_indices)
# check that the local indexing did a better job given the errors in the basis vectors
# assert result.misindexed_local < result.misindexed_global
assert result.misindexed_local == 0
assert result.correct_local > result.correct_global
# usually the number misindexed is much smaller than this
assert result.misindexed_local < (0.001 * len(result.reflections_local))
# the reciprocal matrix
A = matrix.sqr(cryst_model.get_A())
A = random_rotation(angle_max=0.5) * A
direct_matrix = A.inverse()
cryst_model2 = Crystal(
direct_matrix[0:3],
direct_matrix[3:6],
direct_matrix[6:9],
space_group=space_group,
)
experiment.crystal = cryst_model2
result = CompareGlobalLocal(experiment, predicted_reflections,
miller_indices)
# check that the local indexing did a better job given the errors in the basis vectors
assert result.misindexed_local <= result.misindexed_global, (
result.misindexed_local,
result.misindexed_global,
)
assert result.misindexed_local < 0.01 * result.correct_local
assert result.correct_local >= result.correct_global
# usually the number misindexed is much smaller than this
assert result.misindexed_local < (0.001 * len(result.reflections_local))
class Test(object):
def __init__(self, test_nave_model=False):
# Set up experimental models with regular geometry
from dxtbx.model import BeamFactory
from dxtbx.model import GoniometerFactory
from dxtbx.model import DetectorFactory
from dxtbx.model import Crystal
# Beam along the Z axis
self.beam = BeamFactory.make_beam(unit_s0=matrix.col((0, 0, 1)),
wavelength=1.0)
# Goniometer (used only for index generation) along X axis
self.goniometer = GoniometerFactory.known_axis(matrix.col((1, 0, 0)))
# Detector fast, slow along X, -Y; beam in the centre, 200 mm distance
dir1 = matrix.col((1, 0, 0))
dir2 = matrix.col((0, -1, 0))
n = matrix.col((0, 0, 1))
centre = matrix.col((0, 0, 200))
npx_fast = npx_slow = 1000
pix_size = 0.2
origin = centre - (0.5 * npx_fast * pix_size * dir1 +
0.5 * npx_slow * pix_size * dir2)
self.detector = DetectorFactory.make_detector("PAD", dir1, dir2,
origin,
(pix_size, pix_size),
(npx_fast, npx_slow),
(0, 1.e6))
# Cubic 100 A^3 crystal
a = matrix.col((100, 0, 0))
b = matrix.col((0, 100, 0))
c = matrix.col((0, 0, 100))
self.crystal = Crystal(a, b, c, space_group_symbol="P 1")
if test_nave_model:
self.crystal._ML_half_mosaicity_deg = 500
self.crystal._ML_domain_size_ang = 0.2
# Collect these models in an Experiment (ignoring the goniometer)
from dxtbx.model.experiment_list import Experiment
self.experiment = Experiment(beam=self.beam,
detector=self.detector,
goniometer=None,
scan=None,
crystal=self.crystal,
imageset=None)
# Generate some reflections
self.reflections = self.generate_reflections()
return
def generate_reflections(self):
"""Use reeke_model to generate indices of reflections near to the Ewald
sphere that might be observed on a still image. Build a reflection_table
of these."""
from cctbx.sgtbx import space_group_info
space_group_type = space_group_info("P 1").group().type()
# create a ReekeIndexGenerator
UB = self.crystal.get_A()
axis = self.goniometer.get_rotation_axis()
s0 = self.beam.get_s0()
dmin = 1.5
# use the same UB at the beginning and end - the margin parameter ensures
# we still have indices close to the Ewald sphere generated
from dials.algorithms.spot_prediction import ReekeIndexGenerator
r = ReekeIndexGenerator(UB,
UB,
space_group_type,
axis,
s0,
dmin=1.5,
margin=1)
# generate indices
hkl = r.to_array()
nref = len(hkl)
# create a reflection table
from dials.array_family import flex
table = flex.reflection_table()
table['flags'] = flex.size_t(nref, 0)
table['id'] = flex.int(nref, 0)
table['panel'] = flex.size_t(nref, 0)
table['miller_index'] = flex.miller_index(hkl)
table['entering'] = flex.bool(nref, True)
table['s1'] = flex.vec3_double(nref)
table['xyzcal.mm'] = flex.vec3_double(nref)
table['xyzcal.px'] = flex.vec3_double(nref)
return table
def run(self):
# cache objects from the model
UB = matrix.sqr(self.crystal.get_A())
s0 = matrix.col(self.beam.get_s0())
es_radius = s0.length()
# create the predictor and predict for reflection table
from dials.algorithms.spot_prediction import StillsReflectionPredictor
predictor = StillsReflectionPredictor(self.experiment)
predictor.for_reflection_table(self.reflections, UB)
# for every reflection, reconstruct relp rotated to the Ewald sphere (vector
# r) and unrotated relp (vector q), calculate the angle between them and
# compare with delpsical.rad
from libtbx.test_utils import approx_equal
for ref in self.reflections:
r = matrix.col(ref['s1']) - s0
q = UB * matrix.col(ref['miller_index'])
tst_radius = (s0 + q).length()
sgn = -1 if tst_radius > es_radius else 1
delpsi = sgn * r.accute_angle(q)
assert approx_equal(delpsi, ref['delpsical.rad'])
print "OK"
def spherical_relp(self):
# cache objects from the model
UB = matrix.sqr(self.crystal.get_A())
s0 = matrix.col(self.beam.get_s0())
es_radius = s0.length()
# create the predictor and predict for reflection table
from dials.algorithms.spot_prediction import StillsReflectionPredictor
predictor = StillsReflectionPredictor(self.experiment,
spherical_relp=True)
predictor.for_reflection_table(self.reflections, UB)
# for every reflection, reconstruct relp centre q, calculate s1 according
# to the formula in stills_prediction_nave3.pdf and compare
from libtbx.test_utils import approx_equal
for ref in self.reflections:
q = UB * matrix.col(ref['miller_index'])
radicand = q.length_sq() + 2.0 * q.dot(s0) + s0.length_sq()
assert radicand > 0.0
denom = sqrt(radicand)
s1 = es_radius * (q + s0) / denom
assert approx_equal(s1, ref['s1'])
print "OK"
# Lysozyme
uc = unit_cell((77, 77, 37, 90, 90, 90))
sg = space_group_info("P 43 21 2").group()
print(uc)
print(sg.info())
direct_matrix = sqr(uc.orthogonalization_matrix()).transpose()
crystal = Crystal(
direct_matrix * col((1, 0, 0)),
direct_matrix * col((0, 1, 0)),
direct_matrix * col((0, 0, 1)),
sg,
)
co = crystal_orientation(crystal.get_A(), basis_type.reciprocal)
print(crystal)
print(co)
ok_ops = []
bad_ops = []
def test_op(op):
print("=" * 80)
print("COB:", op)
print("Crystal A")
print_matrix(crystal.get_A())
print("cctbx A")
print_matrix(co.reciprocal_matrix())
