check_rmsd_from_dataset

test_rmsd.py

# test get reference Frame from DataSetList
traj = mdio.load("./data/md1_prod.Tc5b.x", "./data/Tc5b.top")

dslist = DataSetList()
dslist.add_set("ref_frame", "myname")
dslist[0].top = traj.top.copy()
# use last Frame for reference
dslist[0].append(traj[-1])

# dslist.get_reference_frame("myname")

# create Action_Rmsd object
act = adict['rmsd']

# perform calculation. 
# How can I let Action_Rmsd know about reference without loading Frame/Traj from a file?
# calling act( ...) will combine all steps in cpptraj into one (init, process top, DoAction, ...)
act("@CA", traj, dslist=dslist)