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# demonstrate how to use PyMOL's atom pick "events" in a Wizard
# Note: To pick an atom or bond, you need to use the button mouse actions "PkAt"
# or "PkTB" respectively. By default, the "PkTB" is not available in the
# default 3-Button Viewing mode, but it can be used in the 3-Button Editing
# mode by double clicking the right button.
#
# Run this file as:
# DOS/Unix> pymol pick_wiz.py
# or
# PyMOL> run pick_wiz.py
from pymol.wizard import Wizard
from pymol import cmd
import pymol
class PickWizard(Wizard):
def reset(self):
self.pk1_st = None
self.pk2_st = None
self.pk1_xyz = None
cmd.refresh_wizard()
def __init__(self):
Wizard.__init__(self)
self.reset()
def get_prompt(self):
if self.pk2_st!=None:
return ["You picked the bond between %s and %s"%(
self.pk1_st, self.pk2_st)]
elif self.pk1_st!=None:
return ["You picked atom %s"%(self.pk1_st),
"At X=%1.2f Y=%1.2f Z=%1.2f"%self.pk1_xyz]
else:
return ["Please pick an atom or a bond..."]
def do_pick(self,picked_bond):
self.reset()
cmd.iterate("pk1","setattr(cmd.get_wizard(),'pk1_st',"
"'%s/%s/%s/%s/%s'%(model,segi,chain,resi,name))")
if picked_bond:
cmd.iterate("pk1","setattr(cmd.get_wizard(),'pk2_st',"
"'%s/%s/%s/%s/%s'%(model,segi,chain,resi,name))")
else:
# for single atom, also get 3D coordinates (EXAMPLE)
cmd.iterate_state( cmd.get_state(),
"pk1","setattr(cmd.get_wizard(),'pk1_xyz',(x,y,z))")
cmd.unpick()
cmd.refresh_wizard()
def get_panel(self):
return [
[ 1, 'Example Wizard',''],
[ 2, 'Reset','cmd.get_wizard().reset()'],
[ 2, 'Done','cmd.set_wizard()'],
]
# create an instane
wiz = PickWizard()
# make this the active wizard
cmd.set_wizard(wiz)
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