Open AccessA new phasing method based on the principle of minimum charge
Author(s) -
Kalugin Pavel
Publication year - 2001
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
eISSN - 1600-5724
pISSN - 0108-7673
DOI - 10.1107/s0108767301013186
Subject(s) - extrapolation , fibonacci number , fourier transform , quasicrystal , amplitude , charge density , physics , charge (physics) , function (biology) , mathematics , mathematical analysis , algorithm , quantum mechanics , combinatorics , condensed matter physics , evolutionary biology , biology
A new method for phase determination in X‐ray crystallography is proposed. The method is based on the so‐called `minimum‐charge' principle, recently suggested by Elser [ Acta Cryst. (1999), A 55 , 489–499]. The electron‐density function is sought in the form = , where is an ‐component real function. The norm is minimized under the constraint imposed by the measured data on the amplitudes of Fourier harmonics of . Compared with the straightforward implementation of the `minimum‐charge' scheme, the method attenuates the Gibbs phenomenon and is also capable of extrapolation of the diffraction data beyond the set of measured amplitudes. The method is applicable to quasicrystals under the condition that the number of components of the function is bigger than the dimensionality of the `atomic surface'. It has been successfully tested on synthetic data for a Fibonacci chain and octagonal tiling. In the latter case, the reconstructed density map shows the shape of the atomic surface, despite relatively low resolution data.