calcTotalScatt {nanop}R Documentation

Functions to calculate the total scattering structure function and reduced total scattering structure function

Description

Functions to calculate the total scattering structure function and reduced total scattering structure function given a matrix in which each row represents the position of an atom.

Usage

calcTotalScatt(nanop, dQ=.01, minQ=1,maxQ=20, a1 = 16.8819, b1=.4611,
                              a2=18.5913, b2=8.6216, a3=25.5582,
                              b3=1.48260, a4=5.86, b4=36.3956,
                              c=12.0658)

calcRedTotalScatt(nanop, dQ=.01, minQ=1, maxQ=20, a1 = 16.8819,
           b1=.4611, a2=18.5913, b2=8.6216, a3=25.5582, b3=1.48260,
           a4=5.86, b4=36.3956, c=12.0658)

Arguments

nanop numeric matrix in which each row gives the coordinates of an atomic position in the nanoparticle
dQ numeric indicating the step size in Q desired
minQ numeric indicating the minimum value of Q for which the function should be evaluated
maxQ numeric indicating the maximum value of Q for which the function should be evaluated
a1 numeric X-ray scattering factor parameter; see details
b1 numeric X-ray scattering factor parameter; see details
a2 numeric X-ray scattering factor parameter; see details
b2 numeric X-ray scattering factor parameter; see details
a3 numeric X-ray scattering factor parameter; see details
b3 numeric X-ray scattering factor parameter; see details
a4 numeric X-ray scattering factor parameter; see details
b4 numeric X-ray scattering factor parameter; see details
c numeric X-ray scattering factor parameter; see details

Details

The X-ray scattering factor is approximated by the function f(s)=a_1 * exp(-b_1 s) + a_2 * exp(-b_2 s) + a_3 * exp(-b_3 s) + a_4 * exp(-b_4 s) + c with s = \frac{Q}{4\pi}. The constants in the function are possible to specify as arguments. Their default values correspond to the values for Au.

Value

List with elements

Q numeric vector of values at which the function was evaluated
gQ numeric vector of function values

See Also

simPart, displacePart

Examples

aa <- simPart()
ab <- displacePart(aa, rcore=8, sigmacore=.005, sigmashell=.01)
ac <- calcTotalScatt(ab)
plot(ac$Q, ac$gQ, type="l")


[Package nanop version 1.0 Index]