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Hi Eric,<br>
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With these instructions now the program hangs after the <i class="ContentPasted0">
computeRealignment() </i><span class="ContentPasted0">call. I am running the script though idle, Not sure if this would be part of the problem ?? I checked that
<br>
</span></div>
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<span class="ContentPasted0 ContentPasted1">mgr.active_task_count() <br>
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<span class="ContentPasted0 ContentPasted1 ContentPasted2">return a value of zero before the
<i class="ContentPasted0 ContentPasted2">computeRealignment() </i><span class="ContentPasted0"></span>call and 1 after. but the script hangs there<br>
</span></div>
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<span class="ContentPasted0">Thanks</span></div>
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<span class="ContentPasted0">Hernando<br>
</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Eric Pettersen <pett@cgl.ucsf.edu><br>
<b>Sent:</b> Monday, November 14, 2022 6:43 PM<br>
<b>To:</b> Hernando J Sosa <hernando.sosa@einsteinmed.edu><br>
<b>Cc:</b> chimera-users@cgl.ucsf.edu <chimera-users@cgl.ucsf.edu><br>
<b>Subject:</b> Re: [Chimera-users] Realign sequences</font>
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<div>Oh yeah, it's even worse that I thought. The problem is that the realignment job executes in the background, so your script continues on while the job is still running, so therefore you are getting the original association info. Unlike ChimeraX, there
is no way to tell computeRealignment() to not return until the job finishes.
<div class=""><br class="">
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<div class="">The only option that occurs to me is for you to monitor the job to see when it finishes. Before you call computeRealignment(), do this:</div>
<div class=""><br class="">
</div>
<div class="">from chimera.tasks import manager</div>
<div class="">mgr = manager()</div>
<div class="">num_jobs = mgr.active_task_count() # should be zero unless your script is running other jobs</div>
<div class=""><br class="">
</div>
<div class=""><i class="">...call computeRealignment()</i></div>
<div class=""><i class=""><br class="">
</i></div>
<div class="">from time import sleep</div>
<div class="">while mgr.active_task_count() == num_jobs + 1:</div>
<div class=""><span class="x_Apple-tab-span" style="white-space:pre"></span>sleep(1)</div>
<div class=""><br class="">
</div>
<div class=""><i class="">...save association info</i></div>
<div class=""><i class=""><br class="">
</i></div>
<div class=""><span class="" style="font-style:normal">--Eric</span></div>
<div class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Nov 14, 2022, at 3:16 PM, Hernando J Sosa via Chimera-users <<a href="mailto:chimera-users@cgl.ucsf.edu" data-auth="NotApplicable" class="">chimera-users@cgl.ucsf.edu</a>> wrote:</div>
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Hi Eric<br class="">
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Using the following argument works:</div>
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mav.computeRealignment("ClustalOmegaService", ("-i", "-o"),'--full')</div>
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However, saving the corresponding association file using:<span class="x_Apple-converted-space"> </span><br class="">
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mav.saveAssocInfo('myassocfile.txt')<span class="x_Apple-converted-space"> </span><br class="">
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I get a file different from the one I get using the Multialign Viewer window menu</div>
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MultialignViewer->File->Save Assoc Info...<br class="">
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The saveAssocInfo statement is after the computeRealignment statement but perhaps for some reason I'm getting the association file corresponding to the first alignment ???<br class="">
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Thanks for any help on this issue.</div>
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Best</div>
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Hernando<br class="">
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<font class="" style="font-size:11pt" face="Calibri, sans-serif"><b class="">From:</b><span class="x_Apple-converted-space"> </span>Chimera-users <<a href="mailto:chimera-users-bounces@cgl.ucsf.edu" data-auth="NotApplicable" class="">chimera-users-bounces@cgl.ucsf.edu</a>>
on behalf of Hernando J Sosa via Chimera-users <<a href="mailto:chimera-users@cgl.ucsf.edu" data-auth="NotApplicable" class="">chimera-users@cgl.ucsf.edu</a>><br class="">
<b class="">Sent:</b><span class="x_Apple-converted-space"> </span>Monday, November 14, 2022 4:25 PM<br class="">
<b class="">To:</b><span class="x_Apple-converted-space"> </span><a href="mailto:chimera-users@cgl.ucsf.edu" data-auth="NotApplicable" class="">chimera-users@cgl.ucsf.edu</a><span class="x_Apple-converted-space"> </span>List <<a href="mailto:chimera-users@cgl.ucsf.edu" data-auth="NotApplicable" class="">chimera-users@cgl.ucsf.edu</a>><br class="">
<b class="">Subject:</b><span class="x_Apple-converted-space"> </span>Re: [Chimera-users] Realign sequences</font>
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</table>
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Thanks Eric,</div>
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I will try first with the<span class="x_Apple-converted-space"> </span><span class="x_x_ContentPasted0">computeRealignment() method. Both alignments algorithms seem to work so I'll try Crustal-Omega first. Most likely will have more questions coming.<span class="x_Apple-converted-space"> </span><br class="">
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<span class="x_x_ContentPasted0">Eventually we'll try chimera-X which indeed seems like an easier route. However, the problem is that this script is part of a library of scripts and functions that we have built over the years for Chimera (in python 2.7). Translating
all to python 3.0 and the different environment of ChimeraX may be more difficult and time consuming at this time.<span class="x_Apple-converted-space"> </span><br class="">
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<span class="x_x_ContentPasted0">Thanks again,</span></div>
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<span class="x_x_ContentPasted0">Hernando<br class="">
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<div id="x_x_divRplyFwdMsg" dir="ltr" class=""><font class="" style="font-size:11pt" face="Calibri, sans-serif"><b class="">From:</b><span class="x_Apple-converted-space"> </span>Eric Pettersen <<a href="mailto:pett@cgl.ucsf.edu" data-auth="NotApplicable" class="">pett@cgl.ucsf.edu</a>><br class="">
<b class="">Sent:</b><span class="x_Apple-converted-space"> </span>Monday, November 14, 2022 3:04 PM<br class="">
<b class="">To:</b><span class="x_Apple-converted-space"> </span>Hernando J Sosa <<a href="mailto:hernando.sosa@einsteinmed.edu" data-auth="NotApplicable" class="">hernando.sosa@einsteinmed.edu</a>><br class="">
<b class="">Cc:</b><span class="x_Apple-converted-space"> </span>Chimera <<a href="mailto:chimera-users@cgl.ucsf.edu" data-auth="NotApplicable" class="">chimera-users@cgl.ucsf.edu</a>><br class="">
<b class="">Subject:</b><span class="x_Apple-converted-space"> </span>Re: [Chimera-users] Realign sequences</font>
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<div class="">Hi Hernando,
<div class=""><span class="x_x_x_Apple-tab-span" style="white-space:pre"></span>So the first thing I want to say is that this is about a thousand times easier in ChimeraX, because the <a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.rbvi.ucsf.edu%2Fchimerax%2Fdocs%2Fuser%2Fcommands%2Fsequence.html%23align&data=05%7C01%7Chernando.sosa%40einsteinmed.edu%7Ca4e9c4da2fbc426ea96508dac699ff47%7C9c01f0fd65e040c089a82dfd51e62025%7C0%7C0%7C638040661992821972%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=7D8capYxHlZ02%2B0k9PDxnyQKAZRtYLOxxAxRqjGJGok%3D&reserved=0" data-auth="Verified" originalsrc="https://www.rbvi.ucsf.edu/chimerax/docs/user/commands/sequence.html#align" shash="PAirr94KrM8SVCLjXbXa/W+dC0AhiVYFiCKqfNeJCEXjtPGrkyGRyZXwZCyW6LxAwIYuBsiEPLEfahHrDdBQru73L5cdCJ/EvPDz7iW7EKVcN7F7VTzv9MYNm4d94YO9nb0+1gg8C7vF0dJmQSRwsSuIC1lylwglEHhOAEbO9K4=" class="">"seq
align" command</a> in ChimeraX does this directly.</div>
<div class="">
<div class=""><span class="x_x_x_Apple-tab-span" style="white-space:pre"></span>At any rate, you would use the computeRealignment() method rather than the realign() method (the latter is for when you already have the realigned sequence in hand). Getting the
right argument values will be somewhat challenging. Depending on what realignment method you want to use, you will need to look at either Muscle.py or ClustalOmega.py in the MultAlignViewer folder to find the appropriate values. In particular, look at the
return value of the get() method in those files. It returns a (service name, in/out flag strings, option strings) tuple. Those correspond directly to the<span class="x_Apple-converted-space"> </span><i class="">serviceName</i><span class="" style="font-style:normal">,<span class="x_Apple-converted-space"> </span></span><i class="">inOutFlags</i><span class="" style="font-style:normal">,
and<span class="x_Apple-converted-space"> </span></span><i class="">options</i><span class="" style="font-style:normal"> arguments of the computeRealignment() method. You will need to look at the lines above the return statement to find the strings that compose
the<span class="x_Apple-converted-space"> </span></span><i class="">options</i> value. Lastly, if you are use Muscle realignment you will have to specify "reordersSequence=True" to the computeRealignment() call.</div>
<div class=""><span class="x_x_x_Apple-tab-span" style="white-space:pre"></span>Good luck! :-)</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">--Eric</div>
<div class=""><br class="">
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<div class=""><span class="x_x_x_Apple-tab-span" style="white-space:pre"></span>Eric Pettersen</div>
<div class=""><span class="x_x_x_Apple-tab-span" style="white-space:pre"></span>UCSF Computer Graphics Lab</div>
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<blockquote type="cite" class="">
<div class="">On Nov 12, 2022, at 4:01 PM, Hernando J Sosa via Chimera-users <<a href="mailto:chimera-users@cgl.ucsf.edu" data-auth="NotApplicable" class="">chimera-users@cgl.ucsf.edu</a>> wrote:</div>
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<br class="x_x_x_Apple-interchange-newline">
Is there a way to realign sequences already in a multialign window within a python script? <span class="x_x_x_Apple-converted-space"> </span><br class="">
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I want to do this because the first alignment dome using matchmaker in many cases contains mismatches to the aligned structures. Using the realign option in the menu fixes the problem but I want to do this within a script. <br class="">
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I have code that creates the alignment window and then retrieves the instance:</div>
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from chimera.extension import manager
<div class="x_x_x_ContentPasted3">from MultAlignViewer.MAViewer import MAViewer</div>
<div class="x_x_x_ContentPasted3"><br class="">
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<div class="x_x_x_ContentPasted4 x_x_x_ContentPasted3">runCommand('mm #0 #1 show true')<br class="">
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<div class="x_x_x_ContentPasted3">mavs = [inst for inst in manager.instances if isinstance(inst, MAViewer)]</div>
<div class="x_x_x_ContentPasted3 x_x_x_ContentPasted5">mymav = mavs[-1]</div>
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<div class="x_x_x_ContentPasted3 x_x_x_ContentPasted5">I tried then to do something like</div>
<div class="x_x_x_ContentPasted3 x_x_x_ContentPasted5">mymav.realign()</div>
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<div class="x_x_x_ContentPasted3 x_x_x_ContentPasted5">However, I don't know what parameters to put in the realign function, or whether this is the right function to use or whether there is a better way to do this.</div>
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<div class="x_x_x_ContentPasted3 x_x_x_ContentPasted5">Any help would be appreciated<br class="">
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<div class="x_x_x_ContentPasted3 x_x_x_ContentPasted5">Thanks</div>
<div class="x_x_x_ContentPasted3 x_x_x_ContentPasted5"><br class="">
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<div class="x_x_x_ContentPasted3 x_x_x_ContentPasted5">Hernando<br class="">
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