sponge.colvar.ColvarGroup

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class sponge.colvar.ColvarGroup(colvar: Union[List[Colvar], Tuple[Colvar]], axis: int = - 1, use_pbc: bool = None, name: str = 'colvar_group')[source]

Concatenate a group of Colvar classes into one Colvar class

Parameters

  • colvar (list or tuple) – Array of Colvar to be concatenated.

  • axis (int) – Axis to be concatenated. NOTE: This refers to the axis of the output Tensor with the shape (B, S_1, S_2, …, S_n). Default: -1.

  • use_pbc (bool) – Whether to use periodic boundary condition. Default: None.

  • name (str) – Name of the collective variables. Default: 'colvar_group'.

Supported Platforms:

Ascend GPU

set_pbc(use_pbc: bool)[source]

set whether to use periodic boundary condition