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

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, Jan

On 6 July 2012 11:59, Jan Marten Simons 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: