sponge.colvar.Group

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class sponge.colvar.Group(atoms: Union[List[AtomsBase], Tuple[AtomsBase]], batched: bool = False, keep_in_box: bool = False, axis: int = 1, name: str = 'atoms_group')[source]

Group of atoms.

Parameters

  • atoms (Union[List[AtomsBase], Tuple[AtomsBase]]) – List of AtomsBase. Member should be the subclass of AtomsBase.

  • batched (bool) – Whether the first dimension of index is the batch size. Default: False.

  • keep_in_box (bool) – Whether to displace the coordinate in PBC box. Default: False.

  • axis (int) – Axis to concatenate the coordinates of atoms.

  • name (str) – Name of the Colvar. Default: 'atoms_group'.

Supported Platforms:

Ascend GPU