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NIH: National Institute of Diabetes and Digestive and Kidney Diseases NIH: National Institute of Diabetes and Digestive and Kidney Diseases
bit Xplor-NIH VMD-XPLOR
SolnScat

SolnScat

For each SolnScat term (using SAXS, WAXS or SANS data), the following quantities are reported:

RMS - root mean square deviation between calculated
and observed
Devia - deviation between different ensemble memebrs.

This is only nonzero for EnsembleSimulation calculations with Ne>1. It is calculated as

Dev^2 = 1/Ne 1/Nk sum_i sum_j w_j * (I_ij-I_j)^2

where Nk is the number of datapoints and all values of I are normalized by calcdScale, and multiplied by globCorrect.

Chi^2 - A Chi^2 value is calculated based on the
assumption that the weights are 1/sigma_i^2, where sigma_i is the error in the observed value of I_i.

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