robust_refinement_xye
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robust_refinement_xye [2009/11/27 09:41] – sarah | robust_refinement_xye [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | ====== Robust_refinement_xye ====== | ||
+ | Description: | ||
+ | |||
+ | Contributed by: Kevin H. Stone, Saul H. Lapidus and Peter W. Stephens | ||
+ | |||
+ | Reference: J. Appl. Cryst. (2009). 42, 385–391; " | ||
+ | |||
+ | <code topas> | ||
+ | { | ||
+ | /*Rescale peaks according to robust refinement algorithm*/ | ||
+ | |||
+ | r_exp 4.390 | ||
+ | prm test = Get(r_exp); | ||
+ | prm N = (1/ | ||
+ | prm !p0 =0.40007404; | ||
+ | prm !p1 =-2.5949286; | ||
+ | prm !p2 =4.3513542; | ||
+ | prm !p3 =-1.7400101; | ||
+ | prm !p4 =3.6140845 * 10^-1; | ||
+ | prm !p5 =-4.5247609 * 10^-2; | ||
+ | prm !p6 =3.5986364 * 10^-3; | ||
+ | prm !p7 =-1.8328008 * 10^-4; | ||
+ | prm !p8 =5.7937184 * 10^-6; | ||
+ | prm !p9 =-1.035303 * 10^-7; | ||
+ | prm !p10 =7.9903166 * 10^-10; | ||
+ | prm t = ((Yobs - Ycalc)/ | ||
+ | prm testjohn = If( t < 0.8, | ||
+ | | ||
+ | If(t < 21, N*((((((((((p10*t + p9)*t + p8)*t + p7) | ||
+ | *t + p6)*t + p5)*t + p4)*t + p3) | ||
+ | *t + p2)*t + p1)*t +p0)/(Yobs - Ycalc)^2, | ||
+ | | ||
+ | weighting = If( t < 0.8, | ||
+ | (1/ | ||
+ | If(t < 21, N*((((((((((p10*t + p9)*t + p8)*t + p7) | ||
+ | *t + p6)*t + p5)*t + p4)*t + p3) | ||
+ | *t + p2)*t + p1)*t +p0)/(Yobs - Ycalc)^2, | ||
+ | N*(2.0131 * Ln(t) + 3.9183)/ | ||
+ | recal_weighting_on_iter | ||
+ | }</ | ||
+ | |||
+ | <code topas> | ||
+ | { | ||
+ | ' | ||
+ | 'N.B. changed SigmaYobs to Yobs^0.5 | ||
+ | r_exp 4.390 | ||
+ | prm test = Get(r_exp); | ||
+ | prm N = (1/ | ||
+ | prm !p0 =0.40007404; | ||
+ | prm !p1 =-2.5949286; | ||
+ | prm !p2 =4.3513542; | ||
+ | prm !p3 =-1.7400101; | ||
+ | prm !p4 =3.6140845 * 10^-1; | ||
+ | prm !p5 =-4.5247609 * 10^-2; | ||
+ | prm !p6 =3.5986364 * 10^-3; | ||
+ | prm !p7 =-1.8328008 * 10^-4; | ||
+ | prm !p8 =5.7937184 * 10^-6; | ||
+ | prm !p9 =-1.035303 * 10^-7; | ||
+ | prm !p10 =7.9903166 * 10^-10; | ||
+ | prm t = ((Yobs - Ycalc)/ | ||
+ | prm testjohn = If( t < 0.8, | ||
+ | | ||
+ | If(t < 21, N*((((((((((p10*t + p9)*t + p8)*t + p7) | ||
+ | *t + p6)*t + p5)*t + p4)*t + p3) | ||
+ | *t + p2)*t + p1)*t +p0)/(Yobs - Ycalc)^2, | ||
+ | | ||
+ | weighting = If( t < 0.8, | ||
+ | (1/ | ||
+ | If(t < 21, N*((((((((((p10*t + p9)*t + p8)*t + p7) | ||
+ | *t + p6)*t + p5)*t + p4)*t + p3) | ||
+ | *t + p2)*t + p1)*t +p0)/(Yobs - Ycalc)^2, | ||
+ | N*(2.0131 * Ln(t) + 3.9183)/ | ||
+ | recal_weighting_on_iter | ||
+ | }</ | ||
robust_refinement_xye.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1