"This means we are ready to calculate quasi-normalized structure factors by computing f_sq / <f_sq/epsilon> in resolution bins:
all_e_values = miller_array.quasi_normalize_structure_factors().sort(by_value="data")
This statement performs two steps at once. First, the quasi_normalize_structure_factors() method creates a new cctbx.miller.array instance with the same unit cell, space group, anomalous flag and Miller indices as the input miller_array, but with a new data array containing the normalized structure factors. The sort() method is used immediately on this intermediate instance to sort the E-values by magnitude. By default, the data are sorted in descending order (largest first, smallest last). This is exactly what we want here. To convince yourself it is correct, insert all_e_values.show_array()."
Hello AC Research,
> I am trying to find how to perform the E value calculation using
> CCTBX. I am unable to find the method in the documentation. Can
> someone assist me, please?
I might be wrong but I don't think cctbx has a ready-to-use function to
calculate E values. However, it should be easy to make one using
existing tools. If you tell me your definition of E-values I might be
able to help with the script.
Pavel
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