[phenixbb] Enabling kicked maps...
Francis E Reyes
Francis.Reyes at Colorado.EDU
Fri Aug 7 07:27:56 PDT 2009
I changed my refine def file to read:
map {
mtz_label_amplitudes = "2FOFCWT"
mtz_label_phases = "PH2FOFCWT"
likelihood_weighted = True
obs_factor = 2
calc_factor = 1
kicked = True
fill_missing_f_obs_with_weighted_f_model = True
}
and I get the error:
n_use = 1159
n_use_u_iso = 1159
n_use_u_aniso = 1141
n_grad_site = 0
n_grad_u_iso = 0
n_grad_u_aniso = 1141
n_grad_occupancy = 0
n_grad_fp = 0
n_grad_fdp = 0
n_anisotropic_flag = 1141
total number of scatterers = 1159
Sorry: Duplicate mtz_label_amplitudes:2FOFCWT
at the end of refinement.
Did I do something wrong?
thanks
FR
On Aug 6, 2009, at 4:13 PM, Pavel Afonine wrote:
> Hi Mark,
>
> thanks! Yes, I think so. I will add this to the documentation.
>
> Pavel.
>
>
> On 8/6/09 3:08 PM, Dr. Mark Mayer wrote:
>> Hi Pavel,
>>
>> It would be really nice if the Electron density maps section in the
>> online docs for phenix.refine
>>
>> http://www.phenix-online.org/documentation/refinement.htm#anch70
>>
>> was updated to decribe all the different map options people have been
>> asking about. Its much harder to find this info by digging through
>> the Q&A on the bb.
>>
>> Mark
>>
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---------------------------------------------
Francis Reyes M.Sc.
215 UCB
University of Colorado at Boulder
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