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

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).

Getting started

Package details

AuthorAnton Gagin, Katharine Mullen, Igor Levin
MaintainerAnton Gagin <[email protected]>
LicenseGPL (>= 2)
Version2.0-6
URL http://scripts.iucr.org/cgi-bin/paper?S1600576714001046
Package repositoryView on CRAN
Installation Install the latest version of this package by entering the following in R:
install.packages("nanop")

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nanop documentation built on May 30, 2017, 7:22 a.m.