[phenixbb] phenix.model_vs_data or something else for 'most disagreeable reflections' ?

Pavel Afonine PAfonine at lbl.gov
Thu Feb 4 11:10:06 PST 2010

Hi Francis,

do you want to compute R-factor for each reflection? There is no 
specific tool for this. In PHENIX you can compute Fcalc or Fmodel:

Fmodel = scale_overall * exp(-h*U_overall*ht) * (Fcalc + k_sol * 
exp(-B_sol*s^2) * Fmask)

Also, you can get a file with all Fmodel, Fcalc, Fobs, Fmask, ... etc. 
(see "export_final_f_model" option in phenix.refine), and write a simple 
script that will do it for you.

Alternatively, if you send me the data and model file, I will write for 
you in 5 minutes and I will add it as an option for future use.


On 2/4/10 10:55 AM, Francis E Reyes wrote:
> Hi phenixer's
> I'm looking for a utility that'll calculate Fc given a refined model 
> and compare it to Fo not on a global scale, but on an individual 
> reflection scale. ShelX does this a reflection list of 'most 
> disagreeable reflections'.
> Is this possible in phenix? Or another utility (besides shelx)?
> thanks
> FR
> ---------------------------------------------
> Francis Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
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