Discretization

Scripts that either discretize MD trajectories or that work with discretized trajectories.

Scripts that create discretized trajectories

discrete_pos

Create a discrete position trajectory.

Scripts that process discretized trajectories

back_jump_prob

Calculate the back-jump probability.

back_jump_prob_discrete

Calculate the back-jump probability resolved with respect to the states in the second discrete trajectory.

kaplan_meier

Calculate the state survival function using the Kaplan-Meier estimator.

kaplan_meier_discrete

Calculate the state survival function using the Kaplan-Meier estimator resolved with respect to the states in the second discrete trajectory.

state_lifetime

Calculate the average lifetime of the states in a discrete trajectory.

state_lifetime_discrete

Calculate the average lifetime of the states in a discrete trajectory resolved with respect to the states in a second discrete trajectory.

Plot scripts

plot_discrete_hex_trj

Plot on which discrete hexagonal site a compounds resides as function of time and space in a scatter plot.

plot_discrete_pos_trj

Plot in which discrete position bin a compounds resides as function of time.

plot_state_lifetime

Plot the lifetime autocorrelation function of discrete states as function of lag time.

plot_state_lifetime_discrete

Plot the lifetime autocorrelation function of discrete states as function of another set of discrete states.

plot_trans_per_state_vs_time

Plot the number of transitions leading into or out of a given state for each frame in a discrete trajectory as function of time.