Journal of Applied Crystallography

Volume 46, Part 4 (August 2013)

short communications

J. Appl. Cryst. (2013). 46, 1219-1220    [ doi:10.1107/S0021889813016233 ]

Improved asymmetric peak parameter refinement

J. R. Hester

Abstract: New expressions for the calculation of axial asymmetry peak shape parameter derivatives in the Finger, Cox and Jephcoat model [J. Appl. Cryst. (1994), 27, 892-900] are presented. Code utilizing the new expressions shows an improved range of convergence for powder diffraction peak shape refinements, particularly when the parameters are transformed to A = H + S and B = H - S.

Keywords: asymmetric peak parameters; powder diffraction; data analysis.

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[ doi:10.1107/S0021889813016233/ks5355sup1.txt ]
wxMaxima worksheet

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[ doi:10.1107/S0021889813016233/ks5355sup2.txt ]
Revised version of the original standalone FCJ program

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[ doi:10.1107/S0021889813016233/ks5355sup3.txt ]
Function Profval extracted from the LHPM software package

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[ doi:10.1107/S0021889813016233/ks5355sup4.txt ]
Patch for Fityk

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[ doi:10.1107/S0021889813016233/ks5355sup5.txt ]
Fortran 90 code developed from the revised LHPM code


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