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

On Fri, Jul 6, 2012 at 11:59 AM, Jan Marten Simons 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, assume_index_matching=False) If that doesn't work, add this line before it: f_obs = f_obs.common_set(other=f_calc) -Nat