newanalysis.unfold.unfoldCharmmOcta

newanalysis.unfold.unfoldCharmmOcta(xyz_unfold, xyz_prev, xyz_curr, dimensions)

You have to hand over 3 coordinate sets and the dimensions array 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 - dimensions = matrix with entries for basis vectors

This functions returns the unfolded coordinates of the current timestep.

Parameters:

• array (dimensions .. 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]]

• array –

Usage:

With this function one can unfold the coordinates of a trajectory on the fly, timestep per timestep. Compatible with every box-shape in CHARMM.

Example:

unfoldCharmmOcta(xyz_unfold, xyz_traj_prev, xyz_traj_curr, dimensions)