def test_randomize_ions(self):
fn = os.path.join(cpptraj_test_dir, 'Test_RandomizeIons', 'adh206.tip3p.rst7.gz')
tn = os.path.join(cpptraj_test_dir, 'Test_RandomizeIons', 'adh206.ff10.tip3p.parm7.gz')
saved_traj_name = os.path.join(cpptraj_test_dir, 'Test_RandomizeIons', 'random.crd.save')
traj = pt.iterload(fn, tn)
traj_mut = traj[:]
saved_traj = pt.iterload(saved_traj_name, traj.top)
pt.randomize_ions(traj_mut, mask='@Na+', around=':1-16', by=5.0, overlap=3.0, seed=113698)
aa_eq(traj_mut.xyz, saved_traj.xyz, decimal=2)
def test_randomize_ions(self):
fn = os.path.join(cpptraj_test_dir, 'Test_RandomizeIons',
'adh206.tip3p.rst7.gz')
tn = os.path.join(cpptraj_test_dir, 'Test_RandomizeIons',
'adh206.ff10.tip3p.parm7.gz')
saved_traj_name = os.path.join(cpptraj_test_dir, 'Test_RandomizeIons',
'random.crd.save')
traj = pt.iterload(fn, tn)
traj_mut = traj[:]
saved_traj = pt.iterload(saved_traj_name, traj.top)
pt.randomize_ions(traj_mut,
mask='@Na+',
around=':1-16',
by=5.0,
overlap=3.0,
seed=113698)
aa_eq(traj_mut.xyz, saved_traj.xyz, decimal=2)
def test_randomize_ions(self):
fn = os.path.join(cpptraj_test_dir, 'Test_RandomizeIons',
'adh206.tip3p.rst7.gz')
tn = os.path.join(cpptraj_test_dir, 'Test_RandomizeIons',
'adh206.ff10.tip3p.parm7.gz')
saved_traj_name = os.path.join(cpptraj_test_dir, 'Test_RandomizeIons',
'around.overlap.rst7.save')
# Set default RNG back to Marsaglia
pt.set_default_rng(0)
traj = pt.iterload(fn, tn)
traj_mut = traj[:]
saved_traj = pt.iterload(saved_traj_name, traj.top)
pt.randomize_ions(traj_mut,
mask='@Na+',
around=':1-16',
by=5.0,
overlap=3.0,
seed=1)
aa_eq(traj_mut.xyz, saved_traj.xyz, decimal=2)