sponge.function.GetVector

class sponge.function.GetVector(use_pbc: bool = None)[source]

The class to get vector with or without PBC box

Parameters: use_pbc (bool) – Whether to calculate vector under periodic boundary condition. If None is given, it will determine whether to use periodic boundary conditions based on whether the pbc_box is provided. Default: None .

calc_vector_default(initial: Tensor, terminal: Tensor, pbc_box: Tensor = None)[source]

get vector.

Parameters

initial (Tensor) – Tensor of shape \((B, ..., D)\) . B means batchsize, i.e. number of walkers in simulation. D means spatial dimension of the simulation system. Usually is 3. Data type is float. Coordinate of initial point
terminal (Tensor) – Tensor of shape \((B, ..., D)\) . Data type is float. Coordinate of terminal point
pbc_box (Tensor) – Tensor of shape \((B, D)\) . Data type is float. Default: None.

calc_vector_nopbc(initial: Tensor, terminal: Tensor, pbc_box: Tensor = None)[source]

get vector without perodic bundary condition.

Parameters

initial (Tensor) – Tensor of shape \((B, ..., D)\) . B means batchsize, i.e. number of walkers in simulation. D means spatial dimension of the simulation system. Usually is 3. Data type is float. Coordinate of initial point
terminal (Tensor) – Tensor of shape \((B, ..., D)\) . Data type is float. Coordinate of terminal point
pbc_box (Tensor) – Tensor of shape \((B, D)\) . Data type is float. Default: None.

calc_vector_pbc(initial: Tensor, terminal: Tensor, pbc_box: Tensor = None)[source]

get vector with perodic bundary condition.

Parameters

initial (Tensor) – Tensor of shape \((B, ..., D)\) . B means batchsize, i.e. number of walkers in simulation. D means spatial dimension of the simulation system. Usually is 3. Data type is float. Coordinate of initial point
terminal (Tensor) – Tensor of shape \((B, ..., D)\) . Data type is float. Coordinate of terminal point
pbc_box (Tensor) – Tensor of shape \((B, D)\) . Data type is float. Default: None.

set_pbc(use_pbc: bool)[source]

set whether to use periodic boundary condition.

Parameters: use_pbc (bool) – Whether to calculate vector under periodic boundary condition. Default: None.

property use_pbc: bool

whether to use periodic boundary condition