tropea_clustering.plot.color_trj_from_xyz

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

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

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

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.