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w

[weighting !E  [recal_weighting_on_iter]]

Used for calculating the xdd dependent weighting function  in, see equation Eq. (5‑2). Can be a function of the reserved parameter names X, Yobs, Ycalc and  SigmaYobs. The default is as follows:

weighting = 1 / Max(Yobs, 1);

In cases where weighting is a function of Ycalc then recal_weighting_on_iter can be used to recalculate the weighting at the start of refinement iterations. Otherwise the weighting is recalculated at the start of each refinement cycle.

Note that some goodness of fit indicators such as r_wp are a function of weighting, see Table 5‑2.

[weight_percent_amorphous !E]

Determines the amorphous content in a sample. The phase dependent keyword of spiked_phase_measured_weight_percent needs to be defined in order for weight_percent_amorphous to be calculated.


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