def atoms_pair_fail(testfile):
files = (testfile[0] + ".pdb", testfile[1] + ".xyz")
atoms1, atoms2 = read_pair(*files)
return atoms1, atoms2
def atoms_pair2(testfile):
files = (testfile[i] + ".cor" for i in (0, 2))
atoms1, atoms2 = read_pair(*files)
return atoms1, atoms2
def test_read_pair_e01(testfile):
with pytest.raises(NotImplementedError):
atoms1, atoms2 = read_pair(testfile[0] + ".c", "non-existent.foo")
def atoms_pair(testfile):
files = (testfile[i] + ".pdb" for i in (0, 1))
atoms1, atoms2 = read_pair(*files)
return atoms1, atoms2
def test_read_pair2(testfile):
atoms1, atoms2 = read_pair(testfile[0] + ".c", testfile[1] + ".pdb")
assert len(atoms1) == 4104
assert len(atoms1[20]) == 4
assert -4.48896 < atoms1[0][0] < -4.48894