[Chimera-users] using CalcAttr from a Python script

[Eric Pettersen]

Hi Roger,
	I think the first thing you should do is look at the simple example  
for looping through data files and running Chimera commands on them,  
since it is very similar to what you want to do:

http://www.cgl.ucsf.edu/chimera/docs/ProgrammersGuide/basicPrimer.html

Since you want to loop through PDB IDs (presumably listed in a file)  
instead of a set of files, you would replace this part of the example:

# gather the names of .pdb files in the folder
file_names = [fn for fn in os.listdir(".") if fn.endswith(".pdb")]

# loop through the files, opening, processing, and closing each in turn
for fn in file_names:
	replyobj.status("Processing " + fn) # show what file we're working on
	rc("open " + fn)

with something like:

# open file of PDB IDs
f = open("pdb-list", "r")

# loop through the IDs, opening, processing, and closing each in turn
for line in f:
	pdbID = line.strip()
	replyobj.status("Processing " + pdbID) # show what PDB we're working on
	rc("open " + pdbID)


Since you can use the 'rc' (shorthand for 'runCommand') function to  
execute Chimera commands from Python, you would then just insert  
whatever commands you use to select polar/non-polar residues. You can  
then get a list of the selected residues with:

	from chimera import selection
	residues = selection.currentResidues()

Assuming you've already used 'surface' to add a surface, those  
residues will each have a 'areaSES' attribute which you could print  
into an output file (presumably opened with something like 'outf =  
open(pdbID, "w")') with:

	for r in residues:
		print>>outf, r, r.areaSES

you could similarly print out the sum of the areas:

	print>>outf, sum([r.areaSES for r in residues])

Don't forget to close each output file before opening the next  
(outf.close()) since with 2000 output files the Chimera process would  
likely run out of allowed open files before your script finished.  Let  
me know if you need more help with this.

--Eric

                        Eric Pettersen
                         UCSF Computer Graphics Lab
                         http://www.cgl.ucsf.edu

On Feb 26, 2012, at 7:50 PM, Roger L. Chang wrote:

> Hi,
>
> 1) I need to get residue.areaSES for two separate selections (all  
> polar
> amino acids and all nonpolar amino acids).  I have successfully  
> generated
> a list of residue.areaSES using the GUI simply by selecting the  
> residues
> of interest and then using the attribute calculator typing
> "residue.areaSES" in the formula box of the Attribute Calculator,  
> which
> outputs the list to the Reply Log.  This is the data that I need,  
> but I
> need to get it for >2000 PDB structures and would like to automate  
> this
> analysis through a Python script.  I am somewhat new to Python and  
> Chimera
> and don't yet know all the ins and outs yet.  I dug through the code  
> and
> found a method "getResidueAttr" in the "ResidueDataWrapper" class from
> "CalcAttr".  This seems to be what I need, but I don't know the proper
> syntax to call it from my Python script.  Could someone please  
> provide an
> example?
>
> 2) I would like to sum the residue.areaSES values once I have them.  I
> tried "sum(residue.areaSES)" in the formula box of the Attribute
> Calculator in the GUI, but this returns the error "Formula evaluation
> error: expecting vector argument in function".  I'm not sure again  
> on the
> proper syntax to use "sum()" in the Attribute Calculator.  If I knew  
> how
> to generate/save the residue.areaSES data from the command line, I  
> could
> just parse the saved file and sum the values in Python.  How can  
> Attribute
> Calculator formulas be used from the command line, and if they  
> can't, how
> can I save the residue.areaSES data to file from a Python script?
>
> Thanks in advance,
> Roger
>
>
> -- 
> Roger L. Chang
> Graduate Student
> Bioinformatics and Systems Biology Graduate Program
> University of California, San Diego
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> Chimera-users at cgl.ucsf.edu
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