run

ZenoWrapper.run(start: int = None, stop: int = None, step: int = None, frames: Iterable = None, verbose: bool = None, n_workers: int = None, n_parts: int = None, backend: str | BackendBase = None, *, unsupported_backend: bool = False, progressbar_kwargs=None)

Perform the calculation

Parameters:

  • start (int, optional) – start frame of analysis

  • stop (int, optional) – stop frame of analysis

  • step (int, optional) – number of frames to skip between each analysed frame

  • frames (array_like, optional) – array of integers or booleans to slice trajectory; frames can only be used instead of start, stop, and step. Setting both frames and at least one of start, stop, step to a non-default value will raise a ValueError.

    Added in version 2.2.0.

  • verbose (bool, optional) – Turn on verbosity

  • progressbar_kwargs (dict, optional) – ProgressBar keywords with custom parameters regarding progress bar position, etc; see MDAnalysis.lib.log.ProgressBar for full list. Available only for backend='serial'

  • backend (Union[str, BackendBase], optional) – By default, performs calculations in a serial fashion. Otherwise, user can choose a backend: str is matched to a builtin backend (one of serial, multiprocessing and dask), or a MDAnalysis.analysis.results.BackendBase subclass.

    Added in version 2.8.0.

  • n_workers (int) – positive integer with number of workers (processes, in case of built-in backends) to split the work between

    Added in version 2.8.0.

  • n_parts (int, optional) – number of parts to split computations across. Can be more than number of workers.

    Added in version 2.8.0.

  • unsupported_backend (bool, optional) – if you want to run your custom backend on a parallelizable class that has not been tested by developers, by default False

    Added in version 2.8.0.

Changed in version 2.2.0: Added ability to analyze arbitrary frames by passing a list of frame indices in the frames keyword argument.

Changed in version 2.5.0: Add progressbar_kwargs parameter, allowing to modify description, position etc of tqdm progressbars

Changed in version 2.8.0: Introduced backend, n_workers, n_parts and unsupported_backend keywords, and refactored the method logic to support parallelizable execution.