<source lang="python">
- Using PyMOL commands:
list=[]
iterate (name ca),list.append((resi,resn))
print list
[('ASP', '1'), ('CYS', '2'), ('ALA', '3'), ('TRP', '4'), ('HIS', '5'), ('LEU',
'6'), ('GLY', '7'), ('GLU', '8'), ('LEU', '9'), ('VAL', '10'), ('TRP', '11'),
('CYS', '12'), ('THR', '13')]
- !/usr/bin/python
- as Python script:
from pymol import cmd,stored
stored.list=[]
cmd.iterate("(name ca)","stored.list.append((resi,resn))")
print stored.list
[('1', 'ASP'), ('2', 'CYS'), ('3', 'ALA'), ('4', 'TRP'), ('5', 'HIS'), ('6', '
LEU'), ('7', 'GLY'), ('8', 'GLU'), ('9', 'LEU'), ('10', 'VAL'), ('11', 'TRP'),
('12', 'CYS'), ('13', 'THR')]
- Note from Warren:
- The above approach uses a the global pymol variable "stored"
- In recent versions, "cmd.iterate" has been extended to take a dictionary
- as an argument so that you no longer have to use a global variable.
- Avoiding globals helps prevent conflicts between scripts.
from pymol import cmd
my_dict = { 'my_list' : [] }
cmd.iterate("(name ca)","my_list.append((resi,resn ..→
