RSSLine {nanop} | R Documentation |
Function to generate 1-D RSS lines that represent the
residual sum of squares as a single parameter (r
, rcore
or latticep
) is varied.
RSSLine(ref, rcore, sigc, sigs, r, latticep=4.08, calpha=1, dr=.01, minR=1, maxR=20, p = 1, 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, calcPDF=TRUE, calcScatt=TRUE, norm=TRUE, avRes = 1, rcenter=TRUE)
Only one of r
, rcore
, latticep
can have length
greater than 1; the vector with length greater than 1 represents the values
over which to evaluate the RSS, with the other parameters fixed. The
argument ref
indicates the value of the varied parameter to use
in simulation of the data.
ref |
numeric value indicating the value of the varied parameter to be used in simulating the data. |
rcore |
either a single numeric value or a vector of numeric values for the parameter rcore |
sigc |
a single numeric value for the parameter sigc |
sigs |
a single numeric value for the parameter sigs |
r |
either a single numeric value or a vector of numeric values for the parameter r |
latticep |
either a single numeric value or a vector of numeric values for the parameter latticep |
dr |
numeric indicating the step size in r desired |
minR |
numeric indicating the minimum value of r for which the
function should be evaluated
|
maxR |
numeric indicating the maximum value of r for which the function should be evaluated |
p |
numeric indicating the atomic number density or an approximation thereof |
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
|
avRes |
numeric (integer) giving the ensemble size used to calculate both the data and the model |
rcenter |
logical indication whether center should be chosen at random within the unit cell; note that use of a random center results in more computational time, since particle positions are not recycled |
calpha |
numeric scaling factor for PDF determination |
calcPDF |
logical indicating whether the RSS line should be determined for a PDF model |
calcScatt |
logical indicating whether the RSS line should be determined for a total scattering structure function model |
norm |
logical indicating whether the results should be normalized |
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 in which the first element are the values of the parameter that is varied, and additional elements
ansR |
numeric vector of values at which the RSS was evaluated for the PDF RSS function |
ansQ |
numeric vector of values at which the RSS was evaluated for the total scattering structure function RSS function |