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)