ensemble.sampling.process_printouts

ensemble.sampling.process_printouts#

process_printouts(time_step, total_time, t_equilib, print_every, t_start=0)[source]#

Initializes a dataclass containing information for the simulator on simulation time and saving states.

This function is not jitable as array sizes depend on input values.

Parameters:

  • time_step – Time step size

  • total_time – Total simulation run length

  • t_equilib – Equilibration run length (can be 0)

  • print_every – Time after which a state is saved

  • t_start – Starting time. Only relevant for time-dependent thermostat/barostat.

Returns:

A class containing information for the simulator on which states to save.

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