Balík: python3-pyxrd (0.8.4-3) [debports]

[ Zdroj:  ]

modeling of X-ray diffraction (XRD) patterns of disordered lamellar structures

python implementation of the matrix algorithm for computer modeling of X-ray diffraction (XRD) patterns of disordered lamellar structures. It's goals are to:

 - provide an easy user-interface for end-users
 - provide basic tools for displaying and manipulating XRD patterns
 - produce high-quality (publication-grade) figures
 - make modelling of XRD patterns for mixed-layer clay minerals 'easy'
 - be free and open-source (open box instead of closed box model)

PyXRD was written with the multi-specimen full-profile fitting method in mind. A direct result is the ability to 'share' parameters among similar phases. This allows for instance to have an air-dry and a glycolated illite-smectite share their coherent scattering domain size, but still have different basal spacings and interlayer compositions for the smectite component. Or play with the di/tri-octahedral composition of a chlorite with ease.

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