def test_mean():
tr = get_rand_traj()
st_mean = crys.mean(tr)
attrs_only_traj = ['time', 'timestep', 'nstep']
for attr_name in tr.attr_lst:
attr = getattr(st_mean, attr_name)
if attr_name in attrs_only_traj:
assert attr is None, "%s is not None" %attr_name
elif attr_name in tr.attrs_nstep:
assert np.allclose(attr,
getattr(tr, attr_name).mean(axis=tr.timeaxis))
def test_mean():
tr = get_rand_traj()
st_mean = crys.mean(tr)
attrs_only_traj = ['time', 'timestep', 'nstep']
for attr_name in tr.attr_lst:
attr = getattr(st_mean, attr_name)
if attr_name in attrs_only_traj:
assert attr is None, "%s is not None" % attr_name
elif attr_name in tr.attrs_nstep:
assert np.allclose(attr,
getattr(tr, attr_name).mean(axis=tr.timeaxis))
{st}
only in Trajectory:
{onlytr}
only in Structure:
{onlyst}
Attributes which are None w.r.t. the Trajectory API after the following
operation, starting with a fully populated struct or traj (all attrs not None):
""".format(st=st.attr_lst, tr=tr.attr_lst, onlytr=list(onlytr),
onlyst=list(onlyst))
items = [\
('tr', tr),
('tr.copy', tr.copy()),
('tr[0:5]', tr[0:5]),
('st', st),
('st.copy', st.copy()),
('tr[0]', tr[0]),
('mean(tr)', crys.mean(tr)),
('concatenate([st,st])', crys.concatenate([st,st])),
('concatenate([st,tr])', crys.concatenate([st,tr])),
('concatenate([tr,tr])', crys.concatenate([tr,tr])),
]
for name,obj in items:
none_attrs = set.difference(set(tr.attr_lst),
crys.populated_attrs([obj]))
typ = 'traj' if obj.is_traj else 'struct'
print "{:25} {:7} {}".format(name, typ, list(none_attrs))
{st}
only in Trajectory:
{onlytr}
only in Structure:
{onlyst}
Attributes which are None w.r.t. the Trajectory API after the following
operation, starting with a fully populated struct or traj (all attrs not None):
""".format(st=st.attr_lst, tr=tr.attr_lst, onlytr=list(onlytr),
onlyst=list(onlyst)))
items = [\
('tr', tr),
('tr.copy', tr.copy()),
('tr[0:5]', tr[0:5]),
('st', st),
('st.copy', st.copy()),
('tr[0]', tr[0]),
('mean(tr)', crys.mean(tr)),
('concatenate([st,st])', crys.concatenate([st,st])),
('concatenate([st,tr])', crys.concatenate([st,tr])),
('concatenate([tr,tr])', crys.concatenate([tr,tr])),
]
for name,obj in items:
none_attrs = set.difference(set(tr.attr_lst),
crys.populated_attrs([obj]))
typ = 'traj' if obj.is_traj else 'struct'
print("{:25} {:7} {}".format(name, typ, list(none_attrs)))