def test_rmsd(input_traj):
from pytraj.analysis.c_action.c_action import Action_Rmsd
from pytraj.datasets import DatasetList
dslist = DatasetList()
act = Action_Rmsd()
act.read_input('first @CA', top=input_traj.top, dslist=dslist)
act.setup(input_traj.top)
for frame in input_traj:
act.compute(frame)
return (dslist.values)
def test_rmsd_actlist(input_traj):
from pytraj.analysis.c_action.c_action import Action_Rmsd
from pytraj import ActionList
from pytraj.datasets import DatasetList
alist = ActionList()
dslist = DatasetList()
act = Action_Rmsd()
alist.add(act, 'first @CA', top=input_traj.top, dslist=dslist)
for frame in input_traj:
alist.compute(frame)
return (dslist.values)