broadPDF {nanop} | R Documentation |
Analytically broaden a PDF using Gaussians
broadPDF(pdfob, sigma=NA, sigmacore=NA, sigmashell=NA, rcore=NA, delta=0)
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 |
A list with elements r
and gr
that
represent distances and values of the PDF, respectively.
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.
## 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)