def test_iterload_and_load_remd():
# iterload_remd
traj = pt.iterload_remd(fn("Test_RemdTraj/rem.nc.000"),
fn("Test_RemdTraj/ala2.99sb.mbondi2.parm7"),
T=300.0)
for frame in traj:
assert frame.temperature == 300.0, 'frame temperature must be 300.0 K'
dist = pt.distance(traj, '@10 @20')
trajin_text = '''
parm {}
trajin {} remdtraj remdtrajtemp 300.
distance @10 @20
'''.format(fn('Test_RemdTraj/ala2.99sb.mbondi2.parm7'),
fn('Test_RemdTraj/rem.nc.000 '))
state = pt.load_cpptraj_state(trajin_text)
state.run()
aa_eq(dist, state.data[-1].values)
# load_remd
traj2 = pt.load_remd(fn("Test_RemdTraj/rem.nc.000"),
fn("Test_RemdTraj/ala2.99sb.mbondi2.parm7"),
T=300.0)
aa_eq(traj.xyz, traj2.xyz)
# with Topology
traj2 = pt.iterload_remd(fn("Test_RemdTraj/rem.nc.000"),
top=traj.top,
T=300.0)
aa_eq(traj.xyz, traj2.xyz)
def test_iterload_and_load_remd(self):
# iterload_remd
traj = pt.iterload_remd("data/Test_RemdTraj/rem.nc.000",
"data/Test_RemdTraj/ala2.99sb.mbondi2.parm7",
T=300.0)
for frame in traj:
assert frame.temperature == 300.0, 'frame temperature must be 300.0 K'
dist = pt.distance(traj, '@10 @20')
state = pt.load_cpptraj_state(self.trajin_text)
state.run()
aa_eq(dist, state.data[-1])
# load_remd
traj2 = pt.load_remd("data/Test_RemdTraj/rem.nc.000",
"data/Test_RemdTraj/ala2.99sb.mbondi2.parm7",
T=300.0)
aa_eq(traj.xyz, traj2.xyz)
# with Topology
traj2 = pt.iterload_remd("data/Test_RemdTraj/rem.nc.000",
top=traj.top,
T=300.0)
aa_eq(traj.xyz, traj2.xyz)