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).
Package details |
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Author | Anton Gagin, Katharine Mullen, Igor Levin |
Maintainer | Anton Gagin <av.gagin@gmail.com> |
License | GPL (>= 2) |
Version | 2.0-6 |
URL | http://scripts.iucr.org/cgi-bin/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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