77 lines
2.0 KiB
Python
77 lines
2.0 KiB
Python
|
|
# 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)
|
|
|
|
|
|
|