ensemble.sampling.canonicalize_state_kwargs

canonicalize_state_kwargs(state_kwargs, t_snapshots, n_trajs=1)

Converts kwargs to the simulator to time-dependent functions.

Converts constant kwargs to the simulator, such as 'kT' and 'pressure', to constant functions over time and deletes all None kwargs.

Additionally, returns the values of the kwargs at tge production printout times.

Parameters:

• state_kwargs (Dict[str, Union[Callable, Array]]) – Dictionary of constant (array) or dynamic (function) properties of the statepoint.

• t_snapshots (Array) – Array of times corresponding to the subsampled simulation states.

• n_trajs (int) – Number of trajectories to run. The kwargs at the corresponding printout times are tiled accordingly.

Return type:

Tuple[Dict[str, Callable], Dict[str, Array], Dict[str, Array]]

Returns:

Returns a tuple of dictionaries. The first dictionary contains the time-dependent functions passed to the simulator. The second dictionary contains the values of the kwargs at the sampled printout times.