tropea_clustering.plot_smooth.color_trj_from_xyz¶

tropea_clustering.plot_smooth.color_trj_from_xyz(trj_path, labels, n_particles, tau_window)[source]¶

Saves a colored .xyz file (‘colored_trj.xyz’) in the working directory.

Warning

This function is WIP.

Parameters:

trj_path (str) – The path to the input .xyz trajectory.
labels (np.ndarray (n_particles * n_windows,)) – The output of the clustering algorithm.
n_particles (int) – The number of particles in the system.
tau_window (int) – The length of the signal windows.

Notes

In the input file, the (x, y, z) coordinates of the particles need to be stored in the second, third and fourth column respectively.