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NADA – a computer program for the simultaneous refinement of orientation matrix and modulation vector(s)
Author(s) -
Schönleber Andreas,
Meyer Mathias,
Chapuis Gervais
Publication year - 2001
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889801014182
Subject(s) - orientation (vector space) , modulation (music) , matrix (chemical analysis) , optics , diffraction , mathematics , physics , computer science , algorithm , geometry , materials science , acoustics , composite material
NADA is a computer program for the simultaneous refinement of the components of the orientation matrix and the components of up to three modulation vectors by the method of least squares. Using the spatial peak positions and the orientation matrix of the main reflections from a single‐crystal diffraction experiment and rough estimates of the modulation vector(s) components, NADA re‐indexes the peaks (main and satellite reflections) with integers in higher dimensions ( hklm 1 , hklm 1 m 2 or hklm 1 m 2 m 3 , respectively) and refines the orientation matrix and modulation vector(s) components from the observed peak positions. Standard uncertainties on all refined parameters are calculated analytically.