newanalysis.unfold.unfoldOcta

newanalysis.unfold.unfoldOcta(xyz_unfold, xyz_traj_prev, xyz_traj_curr, boxlength)

unfoldBox(xyz_unfold,xyz_prev,xyz_curr,boxlength)

You have to hand over 3 coordinate sets and the boxlength as arguments: - the in-place-unfolding coordinates (from the previous timestep) - the trajectory coordinates from the previous timestep - the trajectory coordinates from the current timestep - boxlength

This functions returns the unfolded coordinates of the current timestep.

Parameters:

• array (xyz_traj_curr .. numpy) – [[x,y,z],[x,y,z],…,[x,y,z]]

• array – [[x,y,z],[x,y,z],…,[x,y,z]]

• array – [[x,y,z],[x,y,z],…,[x,y,z]]

• length (boxlength .. the box) –

Usage:

With this function one can unfold the coordinates of a trajectory on the fly, timestep per timestep.

Example:

unfoldOcta(xyz_unfold, xyz_traj_prev, xyz_traj_curr, boxlength)