期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 46, 期 -, 页码 1171-1177出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S002188981301666X
关键词
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资金
- National Research Council
- National Science Foundation [CHE-1265817]
- EPSRC [EP/K039121/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K039121/1] Funding Source: researchfish
Calculating the scattering intensity of an N-atom system is a numerically exhausting O(N-2) task. A simple approximation technique that scales linearly with the number of atoms is presented. Using an exact expression for the scattering intensity I(q) at a given wavevector q, the rotationally averaged intensity I(q) is computed by evaluating I(q) in several scattering directions. The orientations of the q vectors are taken from a quasi-uniform spherical grid generated by the golden ratio. Using various biomolecules as examples, this technique is compared with an established multipole expansion method. For a given level of speed, the technique is more accurate than the multipole expansion for anisotropically shaped molecules, while comparable in accuracy for globular shapes. The processing time scales sub-linearly in N when the atoms are identical and lie on a lattice. The procedure is easily implemented and should accelerate the analysis of small-angle scattering data.
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