sponge.colvar.TransformCV

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class sponge.colvar.TransformCV(colvar: Colvar, function: Callable, periodic: bool = False, shape: Tuple[int] = None, unit: str = None, name: str = 'transform')[source]

Transformation of the values of the a collective variable \(s(R)\) using a specific functions \(f(x)\).

\[s' = f[s(R)]\]
Parameters

  • colvar (Colvar) – Collective variables (CVs) \(s(R)\).

  • function (Callable) – Transformation function \(f(x)\).

  • periodic (bool) – Whether the transformed collective variables is periodic. Default: False.

  • shape (Tuple[int]) – Shape of the transformed collective variables. If None is given, then it will be assigned to the shape of the original colvar. Default: None.

  • unit (str) – Unit of the collective variables. Default: None. NOTE: This is not the Units Cell that wraps length and energy.

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

Supported Platforms:

Ascend GPU

set_pbc(use_pbc: bool)[source]

set whether to use periodic boundary condition