MLMF: least-squares approximation of likelihood-based refinement criteria

Abstract

A quadratic approximation of the maximum-likelihood criterion is defined by a target value for every calculated structure-factor magnitude and the corresponding weight. These values can be estimated using the experimental structure-factor magnitudes and general information about the model imperfection. The programMLMFprovides a user with these weights and target values. The obtained quadratic approximation allows one to carry out a kind of maximum-likelihood refinement by means of any least-squares refinement suite.