[phenixbb] Obtaining just the Wilson B with Xtriage

[Pavel Afonine]

Sounds like Phenix is missing a command line tool as simple as this:

phenix.wilson_b data.mtz label="F-obs"

Pavel


On 3/21/14, 11:42 AM, R.D. Oeffner wrote:
> From phenix.python you can script it like:
>
> B:\Users\oeffner\Tests\MRproblem>phenix.python
> Python 2.7.3 (default, Apr 10 2012, 23:24:47) [MSC v.1500 64 bit 
> (AMD64)] on win32
> Type "help", "copyright", "credits" or "license" for more information.
>>>>
>>>> from mmtbx.scaling import xtriage
>>>> xtrobj = xtriage.run(["dom2.1.mtz", "--quiet"])
>>>> print "Wilson B= %2.2f" %xtrobj.basic_results.iso_b_wilson
> Wilson B= 161.98
>
>
> The script will then only print the B factor although xtriage still 
> does "everything else" under the hood.
>
> rob
>
>
>
>
> On 2014-03-21 16:45, Morten Grøftehauge wrote:
>> Hi guys,
>>
>> Is there a way to just have phenix.xtriage compute and output the
>> Wilson B factor and not do everything else? I want to run it on a lot
>> of files and that would simplify things.
>>
>> Cheers
>> Morten
>>
>> -- 
>> Morten K Grøftehauge, PhD
>> Pohl Group
>> Durham University
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