def test_gro_velocities(self):
""" Test parsing and writing GROMACS GRO files with velocities """
gro = load_file(get_fn('1aki.ff99sbildn.gro'))
self.assertIsInstance(gro, Structure)
vel = np.random.rand(len(gro.atoms), 3)
gro.velocities = vel
fn = get_fn('test.gro', written=True)
gro.save(fn)
self.assertTrue(GromacsGroFile.id_format(fn))
gro.save(fn, overwrite=True, precision=8)
self.assertTrue(GromacsGroFile.id_format(fn))
with open(fn) as f:
tmp = GromacsGroFile.parse(f)
np.testing.assert_allclose(vel, tmp.velocities, atol=1e-8)
def test_gro_detection(self):
""" Tests automatic detection of GROMACS GRO files """
fn = get_fn('candidate.gro', written=True)
with open(fn, 'w') as f:
f.write('Some title\n 1000\n aISNot a valid format\n')
self.assertFalse(GromacsGroFile.id_format(fn))
