An automated full-symmetry Patterson search method

Abstract

A full-symmetry Patterson search method is presented that performs a molecular coarse rotation search in vector space and orientation refinement using the σ function. The oriented molecule is positioned using the fast translation function τ 0, which is based on the automated interpretation of τ projections using the sum function. This strategy reduces the number of Patterson-function values to be stored in the rotation search, and the use of the τ 0 function minimizes the required time for the development of all probable rotation search solutions. The application of this method to five representative test examples is shown.