broadPDF {nanop}R Documentation

Analytically broaden a PDF

Description

Analytically broaden a PDF using Gaussians

Usage

broadPDF(pdfob, sigma=NA, sigmacore=NA, sigmashell=NA,
                     rcore=NA, delta=0)     

Arguments

pdfob A list with elements r and gr that represent distances and values of the PDF, respectively. A list of this form is returned from the function calcPDF.
sigma numeric which, if not NA, determines the variance of the Gaussian displacements from the mean atomic position throughout the nanoparticle. If this argument is not NA then the following three arguments should be NA.
sigmacore numeric which, if not NA, determines the variance of the Gaussian displacements from the mean atomic position in the core of the nanoparticle; if this argument is not NA then both rcore and sigmashell must also be not NA.
sigmashell numeric which, if not NA, determines the variance of the Gaussian displacements from the mean atomic position in the shell of the nanoparticle; if this argument is not NA then both rcore and sigmacore must also be not NA.
rcore numeric which, if not NA, determines the radius of the core; if this argument is not NA then both sigmacore and sigmashell must also be not NA.
delta Correlation parameter

Value

A list with elements r and gr that represent distances and values of the PDF, respectively.

Note

If you wish to use this function to broaden a core-shell particle, the particle should be simulated using simPart and calcPDF with foranalcs=TRUE, as shown by example below.

Examples


## Particle 
aa <- simPart()

## Using a stochastic model for displacements 
ax <- displacePart(aa, sigma=.02) 
axx <- calcPDF(ax) 

## Using analytical broadening
axx1 <- calcPDF(aa)
aB <- broadPDF(axx1, sigma=.02) 

# plot PDFs calculated using both methods
matplot(aB$r, cbind(axx$gr, aB$gr), type="l", lty=1, lwd=1:2)

#########
#  this example shows analytical broadening of the PDF for a core-shell
## particle; note the use of the foranalcs=TRUE argument 

## Particle 
aa <- simPart(r=9, rcore=5, foranalcs=TRUE)

## broaden the PDF
ax <- calcPDF(aa, foranalcs=TRUE) 
aB <- broadPDF(axx1, sigmashell=.02, sigmacore=.003) 


[Package nanop version 1.0 Index]