[cctbxbb] Getting r1_factor of miller arrays with different count of miller indices

Nathaniel Echols nechols at lbl.gov
Fri Jul 6 12:03:52 PDT 2012

On Fri, Jul 6, 2012 at 11:59 AM, Jan Marten Simons
<marten at xtal.rwth-aachen.de> wrote:
> f_calc = trial_structure.structure_factors(d_min=1.0).f_calc()
> f_calc.merge_equivalents()
> R1 = f_calc.r1_factor(f_obs, scale_factor=Auto, assume_index_matching=False)
> gives:
> "    assert other.indices().size() == self.indices().size()
> AssertionError                               "
> Is there some way to get the R1_factor for this kind of scenario?

Yes, you need to filter out the missing reflections:

f_calc.common_set(other=f_obs).r1_factor(f_obs, scale_factor=Auto,

If that doesn't work, add this line before it:

f_obs = f_obs.common_set(other=f_calc)


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