psiresp.constraint.ESPSurfaceConstraintMatrix

pydantic model psiresp.constraint.ESPSurfaceConstraintMatrix[source]

Class used to iteratively solve the matrix of linear equations Ax=b for the charges. In this analogy, A is the coefficient matrix of summed inverse distances to each grid point, and charge constraints; b is the constant vector of summed potential at each grid point, and values of the charge constraints. We solve for x, the charges.

Users should not need to use this class directly.

Fields

matrix (numpy.ndarray)

field matrix: numpy.ndarray [Required]

classmethod from_coefficient_matrix(coefficient_matrix, constant_vector=None)[source]

classmethod from_orientations(orientations=[], temperature=298.15)[source]

Parameters: temperature (float) –

get_hash()

classmethod with_n_dim(n_dim)[source]

Parameters: n_dim (int) –

property coefficient_matrix

property constant_vector

property n_dim