OpenFF Recharge documentation

openff-recharge

openff.recharge.utilities.geometry.compute_vector_field

openff.recharge.utilities.geometry.compute_vector_field(points_a: ndarray, points_b: ndarray) → ndarray

openff.recharge.utilities.geometry.compute_vector_field(points_a: torch.Tensor, points_b: torch.Tensor) → torch.Tensor

Computes a tensor containing the vectors which point from all of the points in points_a to all of the points in points_b and have magnitudes equal to the inverse squared distance between the points.

Notes

This function is not currently vectorised but may be in the future.

Parameters

• points_a – The first list of points with shape=(n_points_a, n_dim).

• points_b – The second list of points with shape=(n_points_b, n_dim).

Returns

• The vector field tensor with shape=(n_points_b, n_dim, n_points_a) and where

• tensor[i, :, j] = (b_i - a_j) /  ||b_i - a_j|| ^ 3)