sponge.colvar.Position

class sponge.colvar.Position(coordinate: Union[Tensor, Parameter, ndarray], batched: bool = False, keep_in_box: bool = False, name: str = 'position')

Virtual atom(s) in fixed position(s).

Parameters

• coordinate (Union[Tensor, Parameter, ndarray]) – Array of th position coordinate(s) of specific virtual atom(s). The shape of Tensor is (a_1, a_2, …, a_n, D), and the data type is float. a_{i} means dimension of specific atoms. D means dimension of the simulation system. Usually is 3.

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

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

• dimension (int) – Space dimension of system. Default: 3.

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

Supported Platforms:

Ascend GPU

reshape(input_shape: tuple)

rearranges the shape of atoms