Average b

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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: ", selection
	print "sum of B factors: ", stored.tempfactor
	print "number of atoms: ",stored.atomnumber
	averagetempfactor=stored.tempfactor/stored.atomnumber
	print "average B of '", selection,"': ", averagetempfactor
cmd.extend("average_b",average_b)