def test_ctor(self):
sut = Atom(id=1, x=0, y=0, z=0)
assert (sut.position._data == np.array((0, 0, 0))).all()
def test_property_get(self):
sut = Atom(id=1, x=1, y=2, z=3)
assert sut.x == 1
assert sut.y == 2
assert sut.z == 3
def test_euclidian_distance_array2(self, params1, params2):
expect = np.sum((np.array(params1) - np.array(params2))**2)
a = Atom(id=1, *params1)
b = Coordinate(*params2)
assert a.euclidian_dist2(b) == expect
def test_atom_exception(self):
"""test that exception is raised for invalid atoms"""
with pytest.raises(ValueError):
assert Atom(0, 0, 0)
def test_euclidian_distance_array(self, params1, params2):
expect = np.sum((np.array(params1) - np.array(params2))**2)
a = Atom(*params1)
assert a.euclidian_dist2(np.array(params2)) == expect
def test_property_get(self):
sut = Atom(1, 2, 3)
assert sut.x == 1
assert sut.y == 2
assert sut.z == 3
def test_euclidian_distance_array(self, params1, params2):
expect = np.sum((np.array(params1) - np.array(params2))**2)
a = Atom(field_name="ATOM", id=1, *params1)
assert a.euclidian_dist2(np.array(params2)) == expect
def test_property_get(self):
sut = Atom(field_name="ATOM", id=1, x=1, y=2, z=3)
assert sut.x == 1
assert sut.y == 2
assert sut.z == 3
