Scripts.DatabankLib.settings.engines module

module:

settings/engines.py

description:

The module defines dictionaries describing parsing of YAML depending on MD engine used.

Engine-specific dictionaries have a fixed subfield types: - REQUIRED

Boolean field indicating if the field SHOULD be filled in README.yaml

  • TYPE

    • file

    • files

    • string

    • dictionary

    • float

    • integer

  • CATEGORY

    For file(s) type it can be: + structure + topology + trajectory + energy + None

  • EXTENSION

    Is a tuple of possible file extensions

Scripts.DatabankLib.settings.engines.get_struc_top_traj_fnames(system: System, allow_structure=False, join_path=None) → tuple[str | None, str | None, str | None][source]

Returns filenames of structure/topology/trajectory according to system’s engine.

Parameters:

  • system (dict) – Databank System

  • allow_structure (bool, optional) – Allow using structure instead of topology for further MDAnalysis’ Universe initialization. Defaults to False.

  • join_path (str,None) – path to be joined with filenames

Returns ((string, string, string)): structure filename, topology filename,

trajectory filename

Raises:

ValueError – function