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# fmt: off
import numpy as np
import pytest
from scipy.spatial.transform import Rotation
from ase import Atoms
from ase.io.utils import PlottingVariables
@pytest.fixture
def atoms_in_cell():
atoms = Atoms('H3',
positions=[
[0.0, 0, 0],
[0.3, 0, 0],
[0.8, 0, 0]],
cell=[1, 1, 1],
pbc=True)
return atoms
@pytest.fixture
def random_rotation():
myrng = np.random.default_rng(seed=453)
random_rotation = Rotation.random(random_state=myrng)
random_rotation_matrix = random_rotation.as_matrix()
return random_rotation_matrix
def test_set_bbox(atoms_in_cell):
rotation = '0x, 0y, 0z'
generic_projection_settings = {
'rotation': rotation,
'bbox': (0, 0, 1, 1),
'show_unit_cell': 2}
pl = PlottingVariables(atoms=atoms_in_cell, **generic_projection_settings)
camera_location = pl.get_image_plane_center()
assert np.allclose(camera_location, [0.5, 0.5, 1.0])
bbox2 = [0, 0, 0.5, 0.5]
pl.update_image_plane_offset_and_size_from_structure(
bbox=bbox2)
camera_location = pl.get_image_plane_center()
assert np.allclose(camera_location, [0.25, 0.25, 1.0])
assert np.allclose(pl.get_bbox(), bbox2)
def test_camera_directions(atoms_in_cell):
rotation = '0x, 45y, 0z'
generic_projection_settings = {'rotation': rotation}
pl = PlottingVariables(atoms=atoms_in_cell, **generic_projection_settings)
camdir = pl.get_camera_direction()
up = pl.get_camera_up()
right = pl.get_camera_right()
assert np.allclose(camdir.T @ up, 0)
assert np.allclose(camdir.T @ right, 0)
assert np.allclose(right.T @ up, 0)
r22 = np.sqrt(2) / 2
assert np.allclose(camdir, [r22, 0, -r22])
assert np.allclose(up, [0, 1, 0])
assert np.allclose(right, [r22, 0, r22])
def test_set_rotation_from_camera_directions(atoms_in_cell):
'''Looks down the <111> direction'''
generic_projection_settings = {
'show_unit_cell': 2}
pl = PlottingVariables(atoms=atoms_in_cell, **generic_projection_settings)
pl.set_rotation_from_camera_directions(
look=[-1, -1, -1], up=None, right=[-1, 1, 0],
scaled_position=True)
camdir = pl.get_camera_direction()
up = pl.get_camera_up()
right = pl.get_camera_right()
invrt3 = 1 / np.sqrt(3)
invrt2 = 1 / np.sqrt(2)
assert np.allclose(right, [-invrt2, invrt2, 0])
assert np.allclose(camdir, [-invrt3, -invrt3, -invrt3])
assert np.allclose(up, [-1 / np.sqrt(6), -1 / np.sqrt(6), np.sqrt(2 / 3)])
def test_center_camera_on_position(atoms_in_cell):
'''look at the upper left corner, camera should be above that point'''
generic_projection_settings = {'show_unit_cell': 2}
pl = PlottingVariables(atoms=atoms_in_cell, **generic_projection_settings)
pl.center_camera_on_position([1, 1, 0])
camera_location = pl.get_image_plane_center()
assert np.allclose(camera_location, [1, 1, 1])
def test_camera_string_with_random_rotation(atoms_in_cell, random_rotation):
'''Checks that a randome rotation matrix can be converted to a Euler
rotation string and back'''
random_rotation_matrix = random_rotation
generic_projection_settings = {'show_unit_cell': 2,
'rotation': random_rotation_matrix}
pl = PlottingVariables(atoms=atoms_in_cell, **generic_projection_settings)
rotation_string = pl.get_rotation_angles_string()
pl.set_rotation(rotation_string)
# higher atol since the default digits are 5
assert np.allclose(random_rotation_matrix, pl.rotation, atol=1e-07)
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