def test_vs_list_tuple(self):
traj = pt.iterload("./data/tz2.ortho.nc", "./data/tz2.ortho.parm7")
traj0 = pt.replicate_cell(traj, direction='dir 001 dir 0-10')
traj1 = pt.replicate_cell(traj, direction=('001', '0-10'))
aa_eq(traj0.xyz, traj1.xyz)
self.assertRaises(ValueError, lambda: pt.replicate_cell(traj, direction=traj[0]))
def test_vs_list_tuple(self):
traj = pt.iterload("./data/tz2.ortho.nc", "./data/tz2.ortho.parm7")
traj0 = pt.replicate_cell(traj, direction='dir 001 dir 0-10')
traj1 = pt.replicate_cell(traj, direction=('001', '0-10'))
aa_eq(traj0.xyz, traj1.xyz)
self.assertRaises(ValueError,
lambda: pt.replicate_cell(traj, direction=traj[0]))
def test_vs_list_tuple(self):
traj = pt.iterload(fn('tz2.ortho.nc'), fn('tz2.ortho.parm7'))
traj0 = pt.replicate_cell(traj, direction='dir 001 dir 0-10')
traj1 = pt.replicate_cell(traj, direction=('001', '0-10'))
aa_eq(traj0.xyz, traj1.xyz)
with pytest.raises(ValueError):
pt.replicate_cell(traj, direction=traj[0])
def test_vs_cpptraj(self):
traj = pt.iterload("./data/tz2.ortho.nc", "./data/tz2.ortho.parm7")
txt = '''
parm ./data/tz2.ortho.parm7
trajin ./data/tz2.ortho.nc
replicatecell name test all
'''
t0 = pt.replicate_cell(traj, direction='all')
state = pt.load_cpptraj_state(txt)
state.run()
saved_t0 = state.data[1]
aa_eq(saved_t0.xyz, t0.xyz)
def test_vs_cpptraj(self):
traj = pt.iterload("./data/tz2.ortho.nc", "./data/tz2.ortho.parm7")
txt = '''
parm ./data/tz2.ortho.parm7
trajin ./data/tz2.ortho.nc
replicatecell name test all
'''
t0 = pt.replicate_cell(traj, direction='all')
state = pt.load_cpptraj_state(txt)
state.run()
saved_t0 = state.data[1]
aa_eq(saved_t0.xyz, t0.xyz)
def test_vs_cpptraj(self):
traj = pt.iterload(fn('tz2.ortho.nc'), fn('tz2.ortho.parm7'),
frame_slice=[(0, 1)])
txt = '''
parm {}
trajin {} 1 1
replicatecell name test dir 001
'''.format(fn('tz2.ortho.parm7'), fn('tz2.ortho.nc'))
t0 = pt.replicate_cell(traj, direction='dir 001')
state = pt.load_cpptraj_state(txt)
state.run()
saved_t0 = state.data[1]
aa_eq(saved_t0.xyz, t0.xyz)
