def test_atom_basic():
a = Atom(1)
assert a.get_nuclear_charge() == 1
assert a.get_idx() == -1
c = a.get_coordinate()
assert c.dot(c) == 0.0
with pytest.raises(TypeError):
a.set_formal_charge(1.0)
def test_atom_coordinates():
a = Atom(8, xyz=[0.0, 0.0, 2.0])
assert a.get_nuclear_charge() == 8
with pytest.raises(TypeError):
a.set_idx(2.0)
a.set_idx(2)
assert a.get_idx() == 2
r = numpy.array([0.0, 0.0, 1.0])
with pytest.raises(TypeError):
a.set_coordinate([])
with pytest.raises(TypeError):
a.set_coordinate(1.0)
with pytest.raises(ValueError):
a.set_coordinate(r[0:1])
a.set_coordinate(r)
c = a.get_coordinate()
assert c.dot(c) == 1.0
