def test_cnv_nc():
os.remove("processed/p9761/24/7/cnv.nc")
with open("processed/p9761/24/7/info_precnv.json") as f:
info = json.load(f)
process._cnv2(info, has_overlapping_frames=True)
top = 'tops-p9712/{top[struct]}.prmtop'.format(**info)
trj1 = mdtraj.load(info['cnv1']['gens'][0], top=top)
trj2 = mdtraj.load(info['cnv2']['gens'][0], top=top)
np.testing.assert_array_almost_equal(trj1.xyz[:-1], trj2.xyz)
np.testing.assert_array_almost_equal(trj1.unitcell_vectors[:-1],
trj2.unitcell_vectors)
np.testing.assert_array_almost_equal(trj1.time[:-1], trj2.time)
def test_cnv_nc():
os.remove("processed/p9761/24/7/cnv.nc")
with open("processed/p9761/24/7/info_precnv.json") as f:
info = json.load(f)
process._cnv2(info, has_overlapping_frames=True)
top = 'tops-p9712/{top[struct]}.prmtop'.format(**info)
trj1 = mdtraj.load(info['cnv1']['gens'][0], top=top)
trj2 = mdtraj.load(info['cnv2']['gens'][0], top=top)
np.testing.assert_array_almost_equal(trj1.xyz[:-1], trj2.xyz)
np.testing.assert_array_almost_equal(trj1.unitcell_vectors[:-1],
trj2.unitcell_vectors)
np.testing.assert_array_almost_equal(trj1.time[:-1], trj2.time)
def test_nc_cpptraj():
os.remove("processed/p9761/24/7/cnv.nc")
with open("processed/p9761/24/7/info_precnv.json") as f:
info = json.load(f)
process._cnv2(info, has_overlapping_frames=True)
top = 'tops-p9712/{top[struct]}.prmtop'.format(**info)
out = "{workdir}/test.nc".format(**info['path'])
subprocess.check_call(
['cpptraj', '-p', top, '-y', info['cnv2']['gens'][0], '-x', out],
stdout=subprocess.DEVNULL,
stderr=subprocess.DEVNULL)
trj1 = mdtraj.load(out, top=top)
trj2 = mdtraj.load(info['cnv2']['gens'][0], top=top)
np.testing.assert_array_almost_equal(trj1.xyz, trj2.xyz)
np.testing.assert_array_almost_equal(trj1.unitcell_vectors,
trj2.unitcell_vectors)
def test_nc_cpptraj():
os.remove("processed/p9761/24/7/cnv.nc")
with open("processed/p9761/24/7/info_precnv.json") as f:
info = json.load(f)
process._cnv2(info, has_overlapping_frames=True)
top = 'tops-p9712/{top[struct]}.prmtop'.format(**info)
out = "{workdir}/test.nc".format(**info['path'])
subprocess.check_call([
'cpptraj',
'-p', top,
'-y', info['cnv2']['gens'][0],
'-x', out
], stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL)
trj1 = mdtraj.load(out, top=top)
trj2 = mdtraj.load(info['cnv2']['gens'][0], top=top)
np.testing.assert_array_almost_equal(trj1.xyz, trj2.xyz)
np.testing.assert_array_almost_equal(trj1.unitcell_vectors,
trj2.unitcell_vectors)
