def test_read_comment(self):
with open(self.expected_comment_file) as f:
expected_comment = f.next()
with gro.open(self.test_file_name, decimals=self.decimals) as f:
f.next() # read a geometry to get its comment
self.assertEqual(f.comment, expected_comment)
def test_read_crd(self):
with open(self.expected_crds_file) as f:
expected_crds = 10. * np.array([float(x) for x in f.read().split()])
with gro.open(self.test_file_name, decimals=self.decimals) as f:
crds = f.next()
for (expected, crd) in it.izip_longest(expected_crds, crds):
self.assertAlmostEqual(expected, crd, self.decimals)