QENS fit functions - jump diffusion
andyfaff
#pragma rtGlobals=1 // Use modern global access method.
//Jobic, H. & Theodorou, D.
//"Quasi-elastic neutron scattering and molecular dynamics simulation
// as complementary techniques for studying diffusion in zeolites",
// Microporous and Mesoporous Materials, 2007, 102, 21-50
//note that we are fitting FWHM, NOT HWHM, so there are factors of two difference.
Function chudleyelliot(w, y, x):fitfunc
wave w, y, x
//eqn 51
//w[0] = tau
//w[1] = d
y = sin(x * w[1]) / (x * w[1])
y = 1 - y
y /= w[0] / 2
End
Function hallross(w, y, x):fitfunc
wave w, y, x
//eqn 53
//w[0] = tau
//w[1] = <r^2>
y = exp(-1 * x^2 * w[1] / 6)
y = 1 - y
y /= w[0] / 2
End
Function singwisjolander(w, y, x):fitfunc
wave w, y, x
//eqn 55
//w[0] = tau
//w[1] = <r^2>
y = x^2 * w[1]
y /= 1 + x^2 * w[1] / 6
y /= w[0] * 6 / 2
End
//Jobic, H. & Theodorou, D.
//"Quasi-elastic neutron scattering and molecular dynamics simulation
// as complementary techniques for studying diffusion in zeolites",
// Microporous and Mesoporous Materials, 2007, 102, 21-50
//note that we are fitting FWHM, NOT HWHM, so there are factors of two difference.
Function chudleyelliot(w, y, x):fitfunc
wave w, y, x
//eqn 51
//w[0] = tau
//w[1] = d
y = sin(x * w[1]) / (x * w[1])
y = 1 - y
y /= w[0] / 2
End
Function hallross(w, y, x):fitfunc
wave w, y, x
//eqn 53
//w[0] = tau
//w[1] = <r^2>
y = exp(-1 * x^2 * w[1] / 6)
y = 1 - y
y /= w[0] / 2
End
Function singwisjolander(w, y, x):fitfunc
wave w, y, x
//eqn 55
//w[0] = tau
//w[1] = <r^2>
y = x^2 * w[1]
y /= 1 + x^2 * w[1] / 6
y /= w[0] * 6 / 2
End
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