Average b
Revision as of 13:32, 6 November 2013 by Jaredsampson (talk | contribs) (→code: adjusted string outputs to use string formatting instead of concatenation; adjusted whitespace around operators)
The printable version is no longer supported and may have rendering errors. Please update your browser bookmarks and please use the default browser print function instead.
average_b.py
- calculate the average B-factor of a selection.
usage
- copy code to text file and save as average_b.py. Install via Plugin>Install plugin from within PyMOL.
- restart PyMOL and then type "average_b (selection)"
author
Gregor Hagelueken
code
from pymol import cmd,stored
def average_b(selection):
stored.tempfactor = 0
stored.atomnumber = 0
cmd.iterate(selection, "stored.tempfactor = stored.tempfactor + b")
cmd.iterate(selection, "stored.atomnumber = stored.atomnumber + 1")
print "Your selection: %s" % selection
print "sum of B factors: %s" % stored.tempfactor
print "number of atoms: %s" % stored.atomnumber
averagetempfactor = stored.tempfactor / stored.atomnumber
print "average B of '%s': %s" % (selection, averagetempfactor)
cmd.extend("average_b", average_b)