[phenixbb] phenix.model_vs_data or something else for 'most disagreeable reflections' ?
PAfonine at lbl.gov
Thu Feb 4 11:10:06 PST 2010
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)?
> Francis Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
> gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D
> 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D
> phenixbb mailing list
> phenixbb at phenix-online.org
More information about the phenixbb