Description:Peak shape description for HRPD see isis tf14ls manuals for some description
Why: closer to fundamental parameters description for hrpd and better over large q range than other descriptions
Contributed by: Bill David
macro wifd_pkshape(two_theta,two_thetav,aprm,aprmv,tauf_2,tauf_2v,tauf_1,tauf_1v,tauf_0,tauf_0v,taus_0,taus_0v,taus_1,taus_1v,t_eff,t_effv,hhh,hhhv,hhh_0,hhh_0v) { local !two_theta two_thetav local !lam = 2 D_spacing Sin(0.00872664626 two_theta) ; prm aprm aprmv min 1.5 max 2.5 prm tauf_2 tauf_2v min 0.01 prm tauf_1 tauf_1v min 0.01 prm tauf_0 tauf_0v min 0.001 user_defined_convolution = X^aprm Exp(-X / (tauf_0 + tauf_1 lam + tauf_2 lam^2)); min 0 max = 20 aprm tauf_1 lam; prm taus_0 taus_0v min 0.001 prm taus_1 taus_1v min 0.001 prm t_eff t_effv min 90.0 local storage = Exp( -950 /(t_eff lam lam)) ; push_peak prm hhh hhhv min .001 prm hhh_0 hhh_0v min 0.001 hat = hhh_0 + hhh D_spacing; scale_top_peak = (1-storage); bring_2nd_peak_to_top hat = hhh_0 + hhh D_spacing; scale_top_peak = storage; exp_conv_const = -Ln(0.001) (taus_0 + lam taus_1); add_pop_1st_2nd_peak }
Some caveat emptor values to get you going are:
wifd_pkshape(two_theta, 168.567, aprm, 2.50000`_0.62706, tauf_2, 9.80744`_5.89895, tauf_1, 0.43977`_0.10151, !tauf_0, 0.000, taus_0, 25.27420`_0.20815, taus_1, 2.66797`_0.09213, t_eff, 144.41296`_0.54047, hhh, 3.58595`_5.10736, hhh_0, 11.61348`_1.21068) wifd_pkshape(two_theta, 90.2481, aprm, 2.50000`_0.62706, tauf_2, 9.80744`_5.89895, tauf_1, 0.43977`_0.10151, !tauf_0, 0.000, taus_0, 25.27420`_0.20815, taus_1, 2.66797`_0.09213, t_eff, 144.41296`_0.54047, hhh, 3.58595`_5.10736, hhh_0, 11.61348`_1.21068) wifd_pkshape(two_theta, 29.9309, aprm, 2.50000`_0.62706, tauf_2, 9.80744`_5.89895, tauf_1, 0.43977`_0.10151, !tauf_0, 0.000, taus_0, 25.27420`_0.20815, taus_1, 2.66797`_0.09213, t_eff, 144.41296`_0.54047, hhh, 3.58595`_5.10736, hhh_0, 11.61348`_1.21068)