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 _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb