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. Pavel. 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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