This is a read-only mirror of pymolwiki.org
Difference between revisions of "Average b"
Jump to navigation
Jump to search
(New page: =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 P...) |
|||
| Line 3: | Line 3: | ||
*calculate the average B-factor of a selection. | *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. | *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)" | *restart PyMOL and then type "average_b (selection)" | ||
| − | == | + | ==author== |
| − | Gregor Hagelueken | + | Gregor Hagelueken |
| − | |||
| − | == | + | ==code== |
<source lang="python"> | <source lang="python"> | ||
from pymol import cmd,stored | from pymol import cmd,stored | ||
| Line 20: | Line 19: | ||
cmd.iterate(selection,"stored.atomnumber=stored.atomnumber+1") | cmd.iterate(selection,"stored.atomnumber=stored.atomnumber+1") | ||
print "Your selection: ", selection | print "Your selection: ", selection | ||
| − | print "sum of | + | print "sum of B factors: ", stored.tempfactor |
print "number of atoms: ",stored.atomnumber | print "number of atoms: ",stored.atomnumber | ||
averagetempfactor=stored.tempfactor/stored.atomnumber | averagetempfactor=stored.tempfactor/stored.atomnumber | ||
| − | print "average | + | print "average B of '", selection,"': ", averagetempfactor |
cmd.extend("average_b",average_b) | cmd.extend("average_b",average_b) | ||
Revision as of 08:08, 17 December 2008
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
<source lang="python"> 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)