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Hi,
I will add it to phenix.model_vs_data tool once I get a chance sometime next week.
Pavel.
----- Original Message -----
From: "Ralf W. Grosse-Kunstleve"
Is there anyway to get this quickly? Either by phenix util, web util, or whatever?
Number of atoms is easy:
phenix.pdb_atom_selection your.pdb 'chain A or chain B'
For the average B-factor you'll have to go to Python:
import iotbx.pdb from cctbx.array_family import flex import sys pdb_inp = iotbx.pdb.input(file_name=sys.argv[1]) hierarchy = pdb_inp.construct_hierarchy() sel = hierarchy.atom_selection_cache().selection("chain A or chain B") print "number of atoms:", sel.count(True) print "mean b:", flex.mean(hierarchy.select(sel).atoms().extract_b())
Save to a file and run with "phenix.python".
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