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alt._gof [2017/02/03 01:42] (current)
rowlesmr3 created
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 +====== Alternative Goodness of Fit ======
 +
 +This is an alternative goodness of fit metric described in [1].
 +
 +Macro by: Matthew Rowles. All the actual work: Julian Henn
 +
 +
 +[1] [[https://​doi.org/​10.1107/​S2053273316013206|Henn,​ J. 2016. "An Alternative to the Goodness of Fit." Acta Crystallographica A 72 (6): 696-703.]].
 +
 +
 +<code topas>
 +''​alternative GOF value as defined in Henn, J. 2016. "An Alternative to the Goodness of Fit." Acta Crystallographica A 72 (6): 696-703.
 +macro aGoFs(val) {
 + prm !N_par = Get(number_independent_parameters);​
 + xdd_sum !N_ref = Yobs-Yobs + 1; ''​this is the number of datapoints
 + xdd_sum !delta_sq = (Yobs - Ycalc)^2;
 + xdd_sum !sigma_sq_1 = Yobs;
 + xdd_sum !sigma_sq_2 = SigmaYobs^2;​
 +
 + ''​if SigmaYobs is not defined, then this makes sure you use sigma = sqrt(Yobs)
 + prm sigma_sq = If(sigma_sq_2 == 0, sigma_sq_1,​sigma_sq_2);​
 +
 + chi2 = (N_ref/​(N_ref - N_par)) (delta_sq / sigma_sq); : val
 +}
 +</​code>​
  

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