Advanced Computational Techniques for Laue Di raction Analysis

We describe LaueView, a code for processing the measured intensity data in Laue X-ray di raction experiments to obtain corrected structure amplitudes for each re ection that take account of the various distortion e ects. The resulting corrected intensity data can then be used to recover the molecular structure by isomorphous re nement or by solution of the phase problem. We describe the key numerical techniques used in LaueView and outline the improvements we made to obtain a new, more e cient, and parallel version of the code. We conclude with some computational results obtained on a real data set that illustrate our improvements. The basic principles of the Laue method are described in an appendix, where we outline the distortions in the measured intensity data due to e ects such as blurring, overlap of the spots, the nonuniform distribution of intensities in the incident X-ray beam, and absorption e ects of various types.