| Advanced Computational Techniques for Laue Diffraction Analysis (1999) | |||||||||||||
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| We describe LaueView, a code for processing the measured intensity data in Laue X-ray diffraction experiments to obtain corrected structure amplitudes for each reflection that take account of the various distortion effects. The resulting corrected intensity data can then be used to recover the molecular structure by isomorphous refinement 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 efficient, 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 effects such as blurring, overlap of the spots, the nonuniform distribution of intensities in the incident X-ray beam, and absorption effects of various types. 1 Introduction X-ray diffraction analysis of crystal... | |||||||||||||
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