Likelihood weighting of partial structure factors using spline coefficients

Abstract

A method for the weighting of structure factors from an incomplete and inaccurate model is described which relies on the fitting of smooth spline functions of resolution. The use of smooth spline functions avoids the problems of discontinuities introduced when performing calculations in resolution shells. The complexity of the functions to be fit may be varied by changing the number of spline parameters. This approach is used to investigate the stability of the problem when data are limited.