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:
Validators:
field matrix: ndarray [Required]
Validated by:
  • _validate_matrix

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