[chimerax-users] Automated Fitting of models into maps and saving fits with a correlation score > X

[Tom Goddard]

Hi Matthias,

When opening a script with the forEachFile option you can use $file in the script which will be replaced by the file basename.  So in your script use

	fitsearch #2 in #1 resolution 20 search 1000 cutoff 0.9 save Tomo_fitted_$file_%d.pdb

This is described in the forEachFile documentation

	https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#forEachFile <https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/open.html#forEachFile>

  Tom


> On Aug 18, 2021, at 7:57 AM, Vorländer,Matthias Kopano <matthias.vorlaender at imp.ac.at> wrote:
> 
> Dear Tom,
>  
> Thank you again for the code for saving PDBs above a certain correlation score sing the fitmap command! I am now trying do use this on a large number of input volumes, and it’s working well except that I have a problem with naming the saved PDBs. So, my approach is the following:
>  
> Open ChimeraX_Daily in no-gui mode
> Type “open FitPDBinVolume.cxc foreach *.mrc”
> The script FitPDBinVolume.cxc is very simple and looks like this:
>  
> open 7apk
> open /Volumes/matthias.vorlaender/Scripts/Chimera/fit_search.py
> fitsearch #2 in #1 resolution 20 search 1000 cutoff 0.9 save /Volumes/plaschka/shared/data/em/Krios/20210616_endoTHO_tomo/Visualisation/mapping_back_using_imod/test/Tomo_fitted_%d.pdb
>  
> What I would like to achieve is that the fitted PDBs are saved with a base name that matches that of the opened .mrc. Is there an easy way to do that?
>  
> Thanks a lot in advance,
> Best,
> Matthias
>     
>  
> From: ChimeraX-users <chimerax-users-bounces at cgl.ucsf.edu <mailto:chimerax-users-bounces at cgl.ucsf.edu>> on behalf of "Vorländer,Matthias Kopano via ChimeraX-users" <chimerax-users at cgl.ucsf.edu <mailto:chimerax-users at cgl.ucsf.edu>>
> Reply to: "Vorländer,Matthias Kopano" <matthias.vorlaender at imp.ac.at <mailto:matthias.vorlaender at imp.ac.at>>
> Date: Tuesday, 27. July 2021 at 07:40
> To: Tom Goddard <goddard at sonic.net <mailto:goddard at sonic.net>>
> Cc: "chimerax-users at cgl.ucsf.edu <mailto:chimerax-users at cgl.ucsf.edu>" <chimerax-users at cgl.ucsf.edu <mailto:chimerax-users at cgl.ucsf.edu>>
> Subject: Re: [chimerax-users] Automated Fitting of models into maps and saving fits with a correlation score > X
>  
> Hi Tom,
>  
> Thanks so much, that's amazing!
> 
> To be clear, I am not searching tomograms, I am searching artificial tomograms that contain perfect "molmaps" of my protein of interest, so they are free of noise. Trying this in Chimera gave very good fits when asking for for enough initial placement.
> 
> Thanks a lot for your help,
> Best, 
> Matthias 
> 
> Holen Sie sich Outlook für Android <https://aka.ms/AAb9ysg>
>  
> From: Tom Goddard <goddard at sonic.net <mailto:goddard at sonic.net>>
> Sent: Tuesday, July 27, 2021 12:15:13 AM
> To: Vorländer,Matthias Kopano <matthias.vorlaender at imp.ac.at <mailto:matthias.vorlaender at imp.ac.at>>
> Cc: chimerax-users at cgl.ucsf.edu <mailto:chimerax-users at cgl.ucsf.edu> <chimerax-users at cgl.ucsf.edu <mailto:chimerax-users at cgl.ucsf.edu>>
> Subject: Re: [chimerax-users] Automated Fitting of models into maps and saving fits with a correlation score > X
>  
> Hi Matthias, 
>  
>   You can run ChimeraX command scripts or Python scripts without a GUI, just start it at the shell with the "--nogui" option, for example
>  
> chimerax --nogui mycommands.cxc
>  
> I made some example Python code that runs fitmap search and saves PDB files for each unique fit with correlation over 0.9.
>  
> https://rbvi.github.io/chimerax-recipes/fit_search/fit_search.html <https://rbvi.github.io/chimerax-recipes/fit_search/fit_search.html>
>  
> I don't expect this to be a good way to search tomograms.  It will be very inefficient.  Template matching code designed for that problem is likely to work much better.  Such code usually uses Fourier space methods to search all translations at once, so it can be much faster and more thorough.  Even with that optimization it takes a long time to do the rotational search.
>  
>   Tom
>  
> Example search of monomers in 14-mer GroEL.
>  
> 
>  
> 
> 
> On Jul 25, 2021, at 9:05 AM, Vorländer,Matthias Kopano via ChimeraX-users <chimerax-users at cgl.ucsf.edu <mailto:chimerax-users at cgl.ucsf.edu>> wrote:
>  
> Dear all, 
>  
> I have a set of 100  “artificial” tomograms, each containing approx 100 copies of a simulated density map of my protein of interest. I would like to fit each tomogram with the PDB of my POI, and save copies for all fits with a correlation score > 90%. Using the fitmap command in Chimera and then manually selecting the fits that meet the criterium works, but takes quiet a long time for a larger amount of data. I wonder if this could be automated, and if somehow would be able me to put together a script (is it possible to execute such tasks in a  non-gui way, by submitting it to a cluster so that it could be parallelized?).
>  
> Thanks a lot in advance,
> Best,
> Matthias
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