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)