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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

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