def test_get_rmsd_cor(atoms_pair2):
atoms1 = atoms_pair2[0]
gly = [atm[5] == 'Gly' for atm in atoms1]
rmsd = get_rmsd(*atoms_pair2, selection=gly)
assert any(gly)
assert 0.367737 < rmsd[0] < 0.367739
assert 0.424693 < rmsd[1]['PROT Gly 24'] < 0.424695
def test_get_rmsd_sel1(atoms_pair):
rmsd = get_rmsd(*atoms_pair, selection=[False for i in atoms_pair[0]])
assert rmsd[0] == 0
assert len(rmsd[1]) == 0
def test_get_rmsd_sel1(atoms_pair):
rmsd = get_rmsd(*atoms_pair, selection=[True for i in atoms_pair[0]])
assert 0.64588 < rmsd[0] < 0.64590
def test_get_rmsd_e03(atoms_pair):
with pytest.raises(ValueError):
rmsd = get_rmsd(*atoms_pair, selection=[True for i in range(5)])
def test_get_rmsd_e02():
with pytest.raises(ValueError):
rmsd = get_rmsd([], [])
def test_get_rmsd_e01(atoms_pair_fail):
rmsd = get_rmsd(*atoms_pair_fail)
assert rmsd == (None, None)
def test_get_rmsd(atoms_pair):
rmsd = get_rmsd(*atoms_pair)
assert 0.64588 < rmsd[0] < 0.64590
assert 0.426476 < rmsd[1]['PROT Gly 24'] < 0.426478