nanop (2.0-6)

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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).

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

License: GPL (>= 2)

Uses: distrEx, rgl, DEoptim, mco

Released over 4 years ago.

7 previous versions



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