nanop (2.0-5)

Tools for Nanoparticle Simulation and Calculation of PDF and Total Scattering Structure Function.

http://scripts.iucr.org/cgi-bin/paper?S1600576714001046
http://cran.r-project.org/web/packages/nanop

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).

Maintainer: Anton Gagin
Author(s): Anton Gagin, Katharine Mullen, Igor Levin

License: GPL (>= 2)

Uses: Does not use any package

Released about 4 years ago.