def test_read_comment(self):
comment = random_comment()
num_atoms = random.randint(1,100)
crds = random_crds(num_atoms)
with tfu.TempfileSession() as tfs:
file_name = tfs.temp_file_name('.crd')
with mdcrd.open(file_name, 'w', num_atoms=num_atoms,
comment=comment) as f:
f.write(crds)
with mdcrd.open(file_name, 'r', num_atoms=num_atoms) as f:
self.assertEqual(f.comment, comment)
def test_read_comment(self):
with open(test_file('expected_ala_comment')) as f:
expected_comment = f.next()
with mdcrd.open(test_file('ala'), num_atoms=22) as f:
self.assertEqual(f.comment, expected_comment)
def test_read_crd(self):
with open(test_file('expected_ala_crds')) as f:
expected_crds = [float(x) for x in f.read().split()]
with mdcrd.open(test_file('ala'), num_atoms=22) as f:
crds = f.next()
for (expected, crd) in it.izip_longest(expected_crds, crds):
self.assertAlmostEqual(expected, crd, 3)
def test_read_crds(self):
comment = random_comment()
num_atoms = random.randint(1,100)
num_crds = random.randint(1, 10)
crdss = [random_crds(num_atoms) for count in xrange(num_crds)]
with tfu.TempfileSession() as tfs:
file_name = tfs.temp_file_name('.crd')
with mdcrd.open(file_name, 'w', num_atoms=num_atoms,
comment=comment) as f:
for crds in crdss:
f.write(crds)
with mdcrd.open(file_name, 'r', num_atoms=num_atoms) as f:
for expected_crds, read_crds in it.izip_longest(crdss, f):
self.assertNotEqual(expected_crds, None)
self.assertNotEqual(read_crds, None)
for (expected, crd) in it.izip_longest(expected_crds, read_crds):
self.assertAlmostEqual(expected, crd, 3)
