Averaging method

baptiste AuguiƩ -- r format(Sys.time(), "%d %B, %Y")

knitr::read_demo("quadrature", package="cda")
knitr::read_chunk("load.R")


Three options are provided for angular averaging: Gauss-Legendre quadrature, regular grid in (theta, phi), and a quasi-random Monte Carlo sequence on the sphere. Here we compare their performance and accuracy.

Cluster definitions


Comparison


The dashed line is a "cheap" version of angular averaging, using only 4 orthogonal directions; it is reasonably close to the converged solution (solid line). QMC seems to perform best in terms of convergence, however, GL may appear more reliable when taking into account symmetry considerations: if a dimer is achiral, the CD signal should be zero. Because QMC uses uneven points on the sphere, it has a harder time at converging towards 0 in such cases.




baptiste/cda documentation built on May 6, 2022, 5:52 a.m.