cda (version 1.5.1)

circular_dichroism_spectrum: circular_dichroism_spectrum

Description

Simulate a CD spectrum

Usage

circular_dichroism_spectrum(cluster, material, medium = 1.33, Nquad = 100, averaging = c("GL", "QMC", "grid", "cheap"), iterative = FALSE, precision = 0.001, Nmax = 10000, dN = Nquad, full = TRUE, progress = FALSE, verbose = TRUE, result.matrix = FALSE)

Arguments

cluster

cluster (list)

material

material

medium

refractive index medium

Nquad

number of integration points

averaging

averaging method, using either Gauss Legendre quadrature (default), Quasi Monte Carlo, regular grid, or "cheap" (3 axes)

iterative

logical, increase N until convergence (QMC only)

precision

relative diff between two runs (QMC only)

Nmax

maximum N if convergence not attained (QMC only)

dN

iterative increase in N (QMC only)

full

logical use full (retarded) dipolar field

progress

print progress lines

verbose

display messages

result.matrix

logical return the results as a matrix

Details

CD spectrum

References

Y. Okada, Efficient numerical orientation averaging of light scattering properties with a quasi-Monte-Carlo method, Journal of Quantitative Spectroscopy and Radiative Transfer, Volume 109, Issue 9, June 2008, Pages 1719-1742.