calcTotalScatt {nanop} | R Documentation |
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.
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)
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
|
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.
List with elements
Q |
numeric vector of values at which the function was evaluated |
gQ |
numeric vector of function values |
aa <- simPart() ab <- displacePart(aa, rcore=8, sigmacore=.005, sigmashell=.01) ac <- calcTotalScatt(ab) plot(ac$Q, ac$gQ, type="l")