Trajectory

class sknano.core.atoms.Trajectory(snapshots=None)[source] [edit on github][source]

Bases: sknano.core.strings.TabulateMixin, sknano.core.collections.UserList

Base class for trajectory analysis.

Parameters:snapshots (list, optional) –

Attributes

Nsnaps Number of Snapshots in Trajectory.
aselect Alias for atom_selection.
atom_selection AtomSelection class.
fmtstr Format string.
nselect Alias for nselected.
nselected Number of selected snapshots.
reference_snapshot Reference snapshot for computing changes in atom trajectories.
snapshots Returns the list of Trajectory Snapshots.
time_selection TimeSelection class.
timesteps List of selected Trajectory Snapshot timesteps.
tselect Alias for time_selection.

Methods

append(item)
clear()
copy()
count(item)
cull() Remove duplicate timesteps from Trajectory.
extend(other)
get_snapshot(ts) Return Snapshot with timestep ts.
index(item, *args)
insert(i, item)
pop([i])
remove(item)
reverse()
sort([key, reverse]) Sort the trajectory Snapshots.
timestep_index(ts) Return index of Snapshot with timestep ts.
todict() Return dict of constructor parameters.