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

Jan Marten Simons marten at xtal.rwth-aachen.de
Fri Jul 6 12:20:16 PDT 2012

Am Freitag 06 Juli 2012 21:04:23 schrieb Richard Gildea:
> Hi Jan,
> You will need to get a matching set of indices for both arrays before
> calculating the R1 factor. The simplest way to do this would be by calling
> the miller.array.common_sets() function:
> e.g. where f_obs and f_calc are two arrays that are not necessarily
> matching sets of indices:
> f_obs, f_calc = f_obs.common_sets(f_calc)
> Hope that helps,

It helps in case of a complete set of observations. and if you don't mind I'll 
add an option for this to the r1_factor function. But in case of a reflection 
which would be present in the model structure at a d value within d_min, but 
which was not observed in the experiment due to structure factor cancellation 
or as its intensity/snr/I_over_sigma was to low this kind of treatment would 
give a lower r1 factor than a correct treatment of this situation.

Do you have any idea on this?

Cheers and thanks in advance,

> On 6 July 2012 11:59, Jan Marten Simons <marten at xtal.rwth-aachen.de> wrote:
> > Hi,
> > 
> > I'm facing a new challenge while working with cctbx:
> > 
> > Imagine a set of (possibly incomplete) measured intesities, or integrated
> > intensities from xrd powder patterns (I_obs) and a fitting crystal
> > symmetry (xtal_symm). Now if I want to check if a given structure would
> > generate the same intensities. (--> low R1) the following code exibits
> > the problem:

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