sponge.function.GetDistance

class sponge.function.GetDistance(use_pbc: bool = None, keepdims: bool = False, axis: int = - 1)[source]

The class to calculate distance with or without PBC box

Parameters

use_pbc (bool) – Whether to calculate distance under periodic boundary condition. If this is "None", it will determine whether to calculate the distance under periodic boundary condition based on whether the pbc_box is given. Default: None.
keepdims (bool) – Whether to keep the last dimension of the output Tensor of distance after norm. If this is "True", the last dimension of the output Tensor will be 1. Default: False.
axis (int) – The axis of the space dimension of the coordinate. Default: -1 .

Examples

>>> import mindspore as ms
>>> import numpy as np
>>> from sponge.function import GetDistance
>>> from mindspore import Tensor
>>> crd = Tensor(np.random.random((4, 3)), ms.float32)
>>> pbc_box = Tensor([[0.5, 0.5, 0.5]], ms.float32)
>>> gd = GetDistance(use_pbc=True, keepdims=False)
>>> gd(crd[0], crd[1], pbc_box)
Tensor(shape=[1], dtype=Float32, value= [ 1.39199302e-01])
>>> gd = GetDistance(use_pbc=False, keepdims=False)
>>> gd(crd[0], crd[1])
Tensor(shape=[], dtype=Float32, value= 0.472336)