shnitsel.vis.plot.p3mhelpers

Functions

frame3D(atXYZ_frame)	Display a single geometry using py3Dmol
frames3Dgrid(atXYZ)	Display several geometries stacked along a frame dimension using py3Dmol
traj3D(traj)	Display a trajectory using py3Dmol
trajs3Dgrid(atXYZ[, trajids, loop])	Display a trajectory using py3Dmol

Module Contents

frame3D(atXYZ_frame)

Display a single geometry using py3Dmol

Parameters:

atXYZ_frame (str | xarray.DataArray) – The geometry to display

Return type:

The View object created

frames3Dgrid(atXYZ)

Display several geometries stacked along a frame dimension using py3Dmol

Parameters:

atXYZ (xarray.DataArray) – The geometry to display

Return type:

The View object created

traj3D(traj)

Display a trajectory using py3Dmol

Parameters:

traj (str | xarray.DataArray) – The trajectory geometries to display

Return type:

The View object created

trajs3Dgrid(atXYZ, trajids=None, loop='forward')

Display a trajectory using py3Dmol

Parameters:

• traj – The trajectory geometries to display

• trajids (list[int | str] | None) – If given, only show these trajectories

• loop (str) – Passed to py3Dmol’s view.animate. Accepted values include ‘forward’, ‘backward’, ‘backAndForth’.

• atXYZ (xarray.DataArray)

Return type:

The View object created