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from __future__ import annotations
import math
import pytest
from dxtbx.model import Goniometer
from libtbx.test_utils import approx_equal
from scitbx import matrix
from scitbx.array_family import flex
from dials.algorithms.refinement.parameterisation.goniometer_parameters import (
GoniometerParameterisation,
)
from dials.algorithms.refinement.refinement_helpers import (
get_fd_gradients,
random_param_shift,
)
def random_gonio():
# make a random rotation axis with a random setting matrix
axis = matrix.col(flex.random_double_point_on_sphere())
fixed_rotation = matrix.sqr((1, 0, 0, 0, 1, 0, 0, 0, 1))
setting_rotation = matrix.sqr(flex.random_double_r3_rotation_matrix())
goniometer = Goniometer(axis, fixed_rotation, setting_rotation)
return goniometer
def test():
goniometer = random_gonio()
gonp = GoniometerParameterisation(goniometer)
# Let's do some basic tests. First, can we change parameter values and
# update the laboratory frame rotation axis?
e_lab = matrix.col(goniometer.get_rotation_axis())
gonp.set_param_vals([1000 * 0.1, 1000 * 0.1])
assert matrix.col(goniometer.get_rotation_axis()).angle(e_lab) == pytest.approx(
0.1413033
)
# random goniometers and random parameter shifts
attempts = 1000
for i in range(attempts):
# make a random goniometer and parameterise it
goniometer = random_gonio()
gonp = GoniometerParameterisation(goniometer)
# apply a random parameter shift
p_vals = gonp.get_param_vals()
p_vals = random_param_shift(p_vals, [1000 * math.pi / 9, 1000 * math.pi / 9])
gonp.set_param_vals(p_vals)
# compare analytical and finite difference derivatives
an_ds_dp = gonp.get_ds_dp()
fd_ds_dp = get_fd_gradients(
gonp, [1.0e-5 * math.pi / 180, 1.0e-5 * math.pi / 180]
)
null_mat = matrix.sqr((0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0))
for j in range(2):
try:
assert approx_equal((fd_ds_dp[j] - an_ds_dp[j]), null_mat, eps=1.0e-6)
except Exception:
print("for try", i)
print("failure for parameter number", j)
print("with fd_ds_dp = ")
print(fd_ds_dp[j])
print("and an_ds_dp = ")
print(an_ds_dp[j])
print("so that difference fd_ds_dp - an_ds_dp =")
print(fd_ds_dp[j] - an_ds_dp[j])
raise
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