chemcoord.xyz_functions.apply_grad_zmat_tensor¶
-
chemcoord.xyz_functions.
apply_grad_zmat_tensor
(grad_C, construction_table, cart_dist)[source]¶ Apply the gradient for transformation to Zmatrix space onto cart_dist.
Parameters: - grad_C (
numpy.ndarray
) – A(3, n, n, 3)
array. The mathematical details of the index layout is explained inget_grad_zmat()
. - construction_table (pandas.DataFrame) – Explained in
get_construction_table()
. - cart_dist (
Cartesian
) – Distortions in cartesian space.
Returns: Distortions in Zmatrix space.
Return type: Zmat
- grad_C (