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nanop (version 2.0-1)

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

Description

This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structure and calculate the associated pair distribution and total scattering structure functions.

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Version

Install

install.packages('nanop')

Monthly Downloads

53

Version

2.0-1

License

GPL (>= 2)

Maintainer

Anton Gagin

Last Published

August 20th, 2013

Functions in nanop (2.0-1)

gaussConvol

Gauss convolution
broadPDF

Analytically broaden the PDF
termRip

Simulate termination ripples
Internals

Functions used internally
plotPart

Draws a three-dimensional scatterplot
GrSAS

Functions to calculate the gamma baseline term for PDF
getBase

Fractional coordinates and scattering parameters for a given chemical element
calcTotalScatt

Functions to calculate the total scattering structure function
createAtom

Describe fractional coordinates and scattering parameters of the basis atoms
rss

Function to calculate the RSS between the simulated PDF or the total scattering structure function and target data
simPart

Functions to simulate the atomic positions in a nanoparticle
calcPDF

Functions to calculate the PDF