restarts

mdtools.check.restarts(restart_every_nth_frame, read_every_nth_frame, n_frames, verbose=True)[source]

Check if the number of frames between restarting points is chosen properly.

Deprecated since version 0.0.dev0: mdtools.check.restarts() might be removed in a future version due to duplicate functionality. Use mdtools.check.frame_lag() instead.

Different restarting points are usually used when calculating time averaged quantities (like mean square displacements or autocorrelation functions)

Parameters:

restart_every_nth_frame (int) – Number of frames between restarting points.
read_every_nth_frame (int) – Intervall for reading the trajectory, i.e. only every read_every_nth_frame frame of the trajectory is/was actually read.
n_frames (int) – The number of frames available for analysis, i.e. the number of frames that are/were actually read, not the total number of frames in the trajectory. If the trajectory is divided into blocks, this is the number of available frames per block.
verbose (bool, optional) – If True (default), any changes of the input parameters are printed to standard output.

Returns:

restart_every_nth_frame (int) – The input or a corrected value.
effective_restart (int) – The effective number of frames between restarting points. If e.g. only every tenth frame of the trajectory is read and you want restarts every fifty frames, you effectively restart every fifths frame of the read frames.