ListSelection2
Revision as of 13:39, 13 March 2013 by PietroGattiLafranconi (talk | contribs) (small script to list the content of pymol selections)
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Overview
Alternative script to List_Selection that will:
- list multiple residues once
- include water and hetatoms
- account for different chains/objects
- produce a screen/printed output
Usage
listselection selection, [output=N/S/P, [HOH=Y/N ]]
Code
from pymol import cmd, stored
def listselection (selection, output="N", HOH="Y"):
"""
usage: listselection selection, [output=N/S/P, [HOH=Y/N ]]
"""
printedselection=""
extra=""
counter=0
sel=selection
objs=cmd.get_object_list(sel)
if HOH=="N":
sel=selection+" and not resn HOH"
extra=", without HOH"
for a in range(len(objs)):
m1=cmd.get_model(sel+" and "+objs[a])
for x in range(len(m1.atom)-1):
if m1.atom[x].resi!=m1.atom[x+1].resi:
printedselection+="%s\%s\%s\%s\n" % (objs[a], m1.atom[x].chain, m1.atom[x].resi, m1.atom[x].resn)
counter+=1
print "Residues in '%s%s': %s" % (selection, extra, counter)
if output=="S": print printedselection
if output=="P":
f=open('listselection_'+selection+'.txt','w')
f.write("Residues in '%s%s': %s\n" % (selection, extra, counter))
f.write(printedselection)
f.close()
print "Results saved in listselection_%s.txt" % selection
cmd.extend('listselection',listselection)