I couldn't reproduce the exact error message you received, but I will note:
(1) your splitting of lines leaves out the chain, so chain is never defined
(2) line 9 of your python is missing an opening quotation mark before (resi
matching the closing quotation mark right before the % sign
(3) line 9 has an error in that chain is the first argument in your tuple,
but should be the last argument based on the string format you are
substituting into.
(4) line 10 above cmd.distance("d","sele and n. CA, sele and n. CA")
you need to have the second and third arguments as part of one string.
These should be two separate arguments in python:
cmd.distance("d","sele and n. CA", "sele and n. CA")
(5) cmd.color("sele", red)
(a) you switched the order of the arguments for some reason from what
you showed in your pymol commands
(b) red needs to be in quotation marks
(6) cmd.save("%s_%s".pse)%(pdbid,chain) ; you need to have .pse inside the
quotation marks, it is part of the string. Also, your parentheses matching
places the string substitution tuple outside the arguments of the function.
(7) cmd.png("%s_%s")%(pdbid,chain) again, the string substitution tuple is
outside the function
as an example, you want cmd.png( "%s_%s"%(pdbid,chain) )
so you produce your string inside the parentheses corresponding to the
command.
(8) cmd.delete(pdbid.split(',')[0]) ; you probably want to split on the
period, not a comma.
The line numbers in the error messages don't match the python you have
pasted. It seems the python you pasted is not what actually produced the
error message given.
Your off to a good start. Generally, you should look at the last few lines
of the error message, this will tell you what line number your error is on
and give you a clue what is happening. You can then start reading backwards
through the message to see if it gives more information. Since line numbers
are so important, you should use something to write your script that has
line numbers. There are many text editors that do so. One with syntax
highlighting for python would also be useful as it will make many of the
issues much more apparent.
-David
On Wed, Sep 4, 2013 at 3:30 AM, Anasuya Dighe <anas...@mbu.iisc.ernet.in>wrote:
> Hi everyone,
>
> How to write PyMol commands in Python script, save a session and then save
> a
> .png file of the same ?
> I have an input file which has the protein information i.e name, chain,
> and a
> list of residues.
> I want to plot the C-alpha atoms of these residues for each protein &
> calculate
> distances between this set of atoms, save these operations in a .pse file
> and
> also a .png file of the same.
> Below, I am writing all the commands which I use in PyMol.
>
> However, I am having trouble automating this procedure for a large number
> of
> proteins.
>
> ***Input file [testpy.txt](Fields: PDB ID, chain, residue1, residue2,
> residue3***
> 2YYI.pdb A 13 28 30
> 2YYG.pdb A 45 42 67
> .
> .
> .
> .
>
> ***PyMol Commands***
> 1) load 2YYI.pdb
> 2) hide everything
> 3) show cartoon
> 4) set cartoon_transparency, 0.8
> 5) set dash_gap, 0
> 6) set sphere_scale, 0.45
> 7) set sphere_mode, 4
> 8) bg_color white
> 9) select resi 13+28+30 and chain A and n. CA
> 10) distance d, sele and n. CA , sele and n. CA
> 11) hide labels, d*
> 12) show spheres, sele
> 13) color red, sele
> 14) save session_2YYI.pse
> 15) ray 1000,1000
> 16) png ~/Desktop/temp/2YYI_A.png
>
> In the above set of commands, I am opening each PDB file as mentioned in
> the 1st
> column of the input file, selecting chain as in the 2nd column, and
> selecting
> residues as mentioned in the next 3 columns.
> Also when i save the sessions and the png file, I am taking them from the
> input
> file.
> How can i automate this procedure such that I have a total of 2 png files
> and 2
> sessions for each of the pdb that I am listing in the input file. I have
> tried
> doing this but, cant get ahead due to errors.
> I am not much of a coder in Python. PLease help.
> This is how far i have got.
>
> *****
> from pymol import cmd
>
> def process_line(x):
> pdbid,res1,res2,res3 = x.split()
> cmd.load(pdbid)
> cmd.bg_color("white")
> cmd.hide("everything")
> cmd.show("cartoon")
> cmd.select((resi %s + resi %s + resi %s and chain %s name
> CA)"%(chain,res1,res2,res3))
> cmd.distance("d","sele and n. CA, sele and n. CA")
> cmd.hide("labels","d*")
> cmd.color("sele", red)
> cmd.show("spheres","sele")
> cmd.ray(1000,1000)
> cmd.save("%s_%s".pse)%(pdbid,chain)
> cmd.png("%s_%s")%(pdbid,chain)
> cmd.delete(pdbid.split(',')[0])
>
> def process_all(filename):
> for line in open(filename):
> process_line(line)
>
> process_all("testpy.txt")
>
> *****
> What is going wrong? how can this be automated for all the pdbid's listed
> in
> input file ?
>
> errors I get:
> File "/usr/lib/pymodules/python2.6/pymol/parser.py", line 338, in parse
> parsing.run_file(path,self.pymol_names,self.pymol_names)
> File "/usr/lib/pymodules/python2.6/pymol/parsing.py", line 455, in
> run_file
> execfile(file,global_ns,local_ns)
> File "anu.py", line 19, in <module>
> process_all("testpy.txt")
> File "anu.py", line 17, in process_all
> process_line(line)
> File "anu.py", line 10, in process_line
> cmd.save(thisSession.pse)
>
>
> - Anasuya
>
>
> --
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
>
>
>
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