This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to calculate the associated pair-distribution function and X-ray/neutron total-scattering signals. It also provides a target function that can be used for simultaneous fitting of small- and wide-angle total scattering data in real and reciprocal spaces. The target function can be generated either as a sum of weighted residuals for individual datasets or as a vector of residuals suitable for optimization using multi-criteria algorithms (e.g. Pareto methods).
|Author||Anton Gagin, Katharine Mullen, Igor Levin|
|Maintainer||Anton Gagin <[email protected]>|
|License||GPL (>= 2)|
|Package repository||View on CRAN|
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