def test_read_gro(self):
top = read_gro(get_fn('acn.gro'))
assert top.name == 'ACN'
assert top.n_sites == 6
assert_allclose_units(top.box.lengths, 4*np.ones(3)*u.nm, rtol=1e-5, atol=1e-8)
top = read_gro(get_fn('350-waters.gro'))
assert top.name == 'Generic title'
assert top.n_sites == 1050
assert_allclose_units(top.box.lengths, 2.20866*np.ones(3)*u.nm, rtol=1e-5, atol=1e-8)
def test_wrong_n_atoms(self):
with pytest.raises(ValueError):
read_gro(get_fn('too_few_atoms.gro'))
with pytest.raises(ValueError):
read_gro(get_fn('too_many_atoms.gro'))