Program for normalized structure factor statistics


Program CentroMK uses exact probability density function (pdf) [Shmueli, U.,et al. (1984) Acta Cryst. A, p.651] of magnitude of normalized structure factor. It allows more accurate calculation of normalized structure factor distribution and more accurate space group determination.
Program generates histogram of normalized structure factor loaded rom .hkl file. The data about atom content from .ins, .res, .p4p or .cif files is used for calculation of exact pdf. If data about atoms position is available it is possible to compare histogram against Fcalc. The program calculates also <|E|>, <|E2-1|>, %E>2, %E<0.25, function fit R estimators that can be used during space group determination.
The program was described in the publication:
Kowiel, M., J. Appl. Cryst. (2013). 46, 88-92

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CentroMK screenshot

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© 2012 Marcin Kowiel
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