[phenixbb] on the eff file

Oleg Sobolev osobolev at lbl.gov
Thu Mar 19 11:45:54 PDT 2015

Dear Smith,

Given that your runs differ in presence of  Individual B-factors,
Occupanies, Optimize X-ray/sterochemistry weight in the first run, in the
corresponding .eff file you should contain something like

    strategy = *individual_sites *individual_sites_real_space rigid_body \
               *individual_adp group_adp tls *occupancies group_anomalous

when in the second .eff file it should look like
    strategy = *individual_sites *individual_sites_real_space rigid_body \
               individual_adp group_adp tls occupancies group_anomalous

Pay attention to the stars.

Optimize X-ray flag should result in
    optimize_xyz_weight = True
instead of
    optimize_xyz_weight = False

Diff tools suggested by Tim should be useful to locate these small changes.

Best regards,

On Thu, Mar 19, 2015 at 7:09 AM, Smith Liu <smith_liu123 at 163.com> wrote:

> Dear All,
> Someone told me from the refine eff file, I can know what is my strategy
> for my refinement.
> I have run 2 refines with the same input files, For one refine, in the
> graphical interface I have checked xyz-coordinates, Real-space, Individual
> B-factors, Occupanies, Optimize X-ray/sterochemistry weight, Automaticaly
> orrect N/Q/H erros. For the other refine, I only checked XYZcoordinates,
> Real-space and Autonomously correct N/Q/H errors.
> I have checked the eff files from the 2 diffrent refines, but I cannot
> find any diffrence in the eff file.
> Thus will you please tell me how to find the diffrence in the 2 eff files?
> Or my strategies for each refine was recorded in the other files?
> I am looking forward to getting your reply.
> Smith
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