This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to calculate the associated pairdistribution function and Xray/neutron totalscattering signals. It also provides a target function that can be used for simultaneous fitting of small and wideangle 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 multicriteria algorithms (e.g. Pareto methods).
Package details 


Author  Anton Gagin, Katharine Mullen, Igor Levin 
Maintainer  Anton Gagin <[email protected]> 
License  GPL (>= 2) 
Version  2.06 
URL  http://scripts.iucr.org/cgibin/paper?S1600576714001046 
Package repository  View on CRAN 
Installation 
Install the latest version of this package by entering the following in R:

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