openff.recharge.utilities.geometry.compute_inverse_distance_matrix

openff.recharge.utilities.geometry.compute_inverse_distance_matrix(points_a: ndarray, points_b: ndarray) → ndarray[source]
openff.recharge.utilities.geometry.compute_inverse_distance_matrix(points_a: torch.Tensor, points_b: torch.Tensor) → torch.Tensor

Computes a matrix of the inverse distances between all of the points in points_a and all of the points in points_b.

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 squared distance matrix where d_ij = 1.0 / sqrt((a_i - b_i) ^ 2)

  • with shape=(n_points_a, n_points_b).