def test_noter_using_run_method():
pdb_fh = get_fn('2igd/2igd.pdb')
parm = pmd.load_file(pdb_fh)
parm_gap = parm[':1,3']
with tempfolder():
fn = 'gap.pdb'
noter_fn = 'noter.pdb'
parm_gap.save(fn)
assert get_num_ters(fn) == 2
pdb4amber.run(
noter_fn,
fn,
arg_elbow=True,
arg_reduce=False,
arg_logfile=sys.stderr,
arg_conect=False,
arg_noter=True, )
assert get_num_ters(noter_fn) == 0
def test_increase_code_coverage_for_small_stuff():
with pytest.raises(RuntimeError):
pdb4amber.run('fake.pdb', 'fake.pdb')