Calculates and plots the corrected Pair Distribution Function.
calc.Gr(fit.results, rho.0, plot=TRUE, r.min = 0, r.max = 5,
dr = 0.01, Q.min = NA, Q.max = NA, nsd = 2, gr.compare=NA)the return value of do.fit.
logical, whether to plot the PDF.
numeric, the atomic number density of the material: the number of atoms per unit cell divided by a volume of the unit cell.
numerics. Function is plotted in the region [r.min, r.max].
numerics. To calculate the sine-Fourier transform, the total scattering function S(Q) is "terminated" at a certain Q=Qmax point. The best Qmax point to terminate S(Q) (that corresponds to the value of S(Q)-1 closest to zero) is sought in the [Q.min,Q.max] region.
numeric, the number of standard deviations to plot the uncertainty.
numeric vector. If not NA, specifies the function to add to the plot. Should correspond to the same grid ([r.min, r.max, dr]).
A list with elements:
numeric vector of grid points
numeric vector, indicates the corrected Pair Distribution Function.
numeric vector, indicates estimated standard deviation.
The function uses ggplot2 package for plotting. ggplot2 package can be installed by typing install.packges("ggplot2").