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).

Author
Anton Gagin, Katharine Mullen, Igor Levin
Date of publication
2015-09-25 13:43:04
Maintainer
Anton Gagin <av.gagin@gmail.com>
License
GPL (>= 2)
Version
2.0-6
URLs

View on CRAN

Man pages

broadPDF
Analytically broaden the PDF
calcPDF
Functions to calculate the PDF
calcTotalScatt
Functions to calculate the total scattering structure...
createAtom
Describe fractional coordinates and scattering parameters of...
gaussConvol
Gauss convolution
getAtomParams
Fractional coordinates and scattering parameters for a given...
GrSAS
Functions to calculate the gamma baseline term for PDF
internals
Functions used internally
plotPart
Draws a three-dimensional scatterplot
rss
Function to calculate the RSS between the simulated PDF or...
simPart
Functions to simulate the atomic positions in a nanoparticle
termRip
Simulate termination ripples

Files in this package

nanop
nanop/inst
nanop/inst/CITATION
nanop/inst/extdata
nanop/inst/extdata/fpe.csv
nanop/src
nanop/src/pdf_debye.c
nanop/NAMESPACE
nanop/NEWS
nanop/data
nanop/data/fpe.rda
nanop/R
nanop/R/broadPDF.R
nanop/R/calcIc.R
nanop/R/createAtom.R
nanop/R/rss.R
nanop/R/plotPart.R
nanop/R/calcPDFR.R
nanop/R/calcPDF.R
nanop/R/simPart.R
nanop/R/parSetUp.R
nanop/R/getScatterLength.R
nanop/R/displacePart.R
nanop/R/termRip.R
nanop/R/calcInDirect.R
nanop/R/toCart.R
nanop/R/calcTotalScatt.R
nanop/R/supl.R
nanop/R/getScatterFactor.R
nanop/R/calcRedTotalScatt.R
nanop/R/calcQDepPDF.R
nanop/MD5
nanop/DESCRIPTION
nanop/man
nanop/man/broadPDF.Rd
nanop/man/plotPart.Rd
nanop/man/calcTotalScatt.Rd
nanop/man/rss.Rd
nanop/man/GrSAS.Rd
nanop/man/gaussConvol.Rd
nanop/man/createAtom.Rd
nanop/man/getAtomParams.Rd
nanop/man/calcPDF.Rd
nanop/man/internals.Rd
nanop/man/simPart.Rd
nanop/man/termRip.Rd