May 2022 - ChimeraX-users - RBVI Mailing Lists

feature request : yellow/ochre clipping planes
by Pranav Shah 18 May '22

18 May '22

Hi Guys, Would it be possible to reinstate the same color scheme used to delineate the clipping planes in Chimera into ChimeraX. The current lines are too thin and have the same color as the default map color value. This makes the manipulation of the planes harder especially when working on a smaller screen. Best, Pranav -- Pranav Shah Postdoctoral Research Fellow. Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN, UK

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Re: [chimerax-users] [Chimera-users] interface plot
by Elaine Meng 18 May '22

18 May '22

Oops, I meant to send this to chimerax-users(a)cgl.ucsf.edu , not chimera-users(a)cgl.ucsf.edu (apologies to the latter folks)! Elaine > On May 12, 2022, at 12:27 PM, Elaine Meng via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi Pranav, > If you mean that you wanted a list of the interface residues, you can use the "interfaces" network diagram edge context menu to select the residues, then list them in the Log with "info residues sel" ... and either cut-n-paste from the Log to text file or use "log save" to save it as an HTML file. The "info" command should really allow saving a text file directly, but it doesn't do that yet. I believe we have an open ticket to fix that omission. > > In the chain-chain network diagram, e.g. when the mouse cursor is over the edge representing the chain B-C interface, context-menu choices include > > Select Contact Residues of B and C > Select Contact Residues of B with C > Select Contact Residues of C with B > > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/interfaces.html#diagram> > > Or if you get a new daily build, another way to select the residues is to use menu: Select... Contacts, the Chains section of the resulting dialog: > <https://rbvi.ucsf.edu/chimerax/docs/user/selectcontacts.html> > > Then use "info residues sel" and possibly "log save" as mentioned above. > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/info.html#residues> > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/log.html#save> > > Alternatively, you could use "measure buriedarea" specifying the two chains and "list true", which also reports each residue's buried area. (thus avoiding having to select and use "info") > <https://rbvi.ucsf.edu/chimerax/docs/user/commands/measure.html#buriedarea> > > Example: > measure buriedarea (/A&protein) with (/B&protein) list true > > I hope this helps, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > >> On May 12, 2022, at 9:06 AM, Pranav Shah <p.shah.lab(a)gmail.com> wrote: >> >> Indeed! Although, as a suggestion, would it be possible to highlight >> in the description that in order for the plot to inherit residue >> colors, one needs to invoke the plot _after_ the residues have been >> identified and colored? Also, could I save the output of the analysis >> to a text file? >> Best, >> Pranav >> -- >> Pranav Shah >> Postdoctoral Research Fellow. >> >> Division of Structural Biology, >> Wellcome Trust Centre for Human Genetics, >> University of Oxford, >> Roosevelt Drive, Oxford OX3 7BN, >> UK >> >> On Thu, May 12, 2022 at 4:53 PM Elaine Meng <meng(a)cgl.ucsf.edu> wrote: >>> >>> haha, glad you like it!! >>> >>> Best, >>> Elaine >>> >>>> On May 12, 2022, at 8:27 AM, Pranav Shah via ChimeraX-users <chimerax-users(a)cgl.ucsf.edu> wrote: >>>> >>>> <3 >>>> <3 >>>> <3 >>>> <3 >>>> <3 >>>> >>>> Best, >>>> Pranav >>>> -- >>>> Pranav Shah >>>> Postdoctoral Research Fellow. >>>> >>>> Division of Structural Biology, >>>> Wellcome Trust Centre for Human Genetics, >>>> University of Oxford, >>>> Roosevelt Drive, Oxford OX3 7BN, >>>> UK >>>> <image.png>_______________________________________________ >>>> ChimeraX-users mailing list >>>> ChimeraX-users(a)cgl.ucsf.edu >>>> Manage subscription: >>>> https://www.rbvi.ucsf.edu/mailman/listinfo/chimerax-users >>> > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users

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Re: [chimerax-users] exporting crosslinks histogram
by Tom Goddard 17 May '22

17 May '22

Hi Pim, I added a Save Plot As... menu entry to the crosslinks histogram, can save as svg or pdf or png. I also added bins, maxLength, minLength and height options to the command to control how many bins, the x scale and height of y scale (in counts per bin). These changes will be in tomorrow's ChimeraX daily build which will become ChimeraX 1.5 eventually. Too late to make it into ChimeraX 1.4. Tom > Dear ChimeraX team, > > I am analysing multiple datasets generated using crosslinking-ms, loaded as separate pseudobond files on my model. The crosslinks histogram plots works just fine and I’d now like to put some plots neatly side-by-side. My questions: > > - can the histogram be saved or exported? Ideally as an svg or pdf file. But png or jpg would also already be useful. > I could export the .pb files and plot them elsewhere, but that seems like a workaround. > > - is it possible to specify the x and the y axis of the generated histograms, as well as the bin size? This would be helpful to show them side-by-side. > > Many thanks in advance, > > Pim > -running v1.2.5 on mac os catalina 10.15-

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Re: [chimerax-users] [Chimera-users] Set scale factors from displayed contours?
by Tom Goddard 17 May '22

17 May '22

Hi Oliver, In tomorrow's daily ChimeraX builds you can use volume maximum #1,2 scale fromlevels and it will scale each map by 1/level where level is the displayed surface level before taking the maximum. This allows merging maps that have different intensity levels. Thanks for the suggestion. This will be in ChimeraX 1.5 but not in 1.4 and is not in Chimera. Tom > On May 6, 2022, at 2:38 PM, Elaine Meng via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi Oli, > Oh, I see, you already figured out the scale factors (essentially) by adjusting thresholds interactively. So the automation would simply be doing the math of taking the ratio of the thresholds and scaling the map(s) according to that, which sounds more feasible. > > I can make a feature request ticket (probably ChimeraX), but can't make promises as I would not be the one to triage it. > Best, > Elaine > ----- > Elaine C. Meng, Ph.D. > UCSF Chimera(X) team > Department of Pharmaceutical Chemistry > University of California, San Francisco > > >> On May 6, 2022, at 1:42 PM, Oliver Clarke via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: >> >> Hi Elaine, >> >> I don't think I explained very well - I mean to say, calculate the scale factors from the displayed thresholds. >> >> E.g. if the user has set map1 to a threshold of 1.0, and map2 to a threshold of 2.0, in order to make them visually equivalent in a combined map, map1 needs to be scaled by a factor of 2. >> >> It would be great if this could be done automatically as a flag for the volume or vop command (as there is already a flag to provide per map scale factors). >> >> Cheers >> Oli >> >>> On May 6, 2022, at 4:39 PM, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: >>> >>> Hi Oli, >>> Our volume expert Tom is on vacation until mid-month and might not be reviewing questions for a while... so I will give my not-so-expert thoughts: >>> >>> To me, the initial identification of "overlapping bits" sounds quite subjective and thus difficult to encode. If the user could designate the boundaries of this area (by drawing a box?), perhaps automatic scaling of one map to make its values as similar as possible to the values of another map inside that box could be done. However, drawing the box would probably be just as time-consuming as the process that you are already using. >>> >>> Also, new developments/agorithms would be going only into ChimeraX, not Chimera. ChimeraX has mostly the same "vop" options as Chimera, except included in the "volume" command instead of "vop": >>> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/volume.html#vop> >>> >>> Best, >>> Elaine >>> ----- >>> Elaine C. Meng, Ph.D. >>> UCSF Chimera(X) team >>> Department of Pharmaceutical Chemistry >>> University of California, San Francisco >>> >>> >>>> On May 6, 2022, at 1:23 PM, Oliver Clarke via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: >>>> >>>> Hi, >>>> >>>> When combining maps using vop maximum (or volume maximum in chimerax), we often want to adjust the scale factors of the maps such that the overlapping bits of two aligned maps are visually on the same scale. It is possible to calculate the appropriate scale factors from the displayed thresholds, but this becomes a little time consuming when combining many maps. >>>> >>>> Would it be possible to add a flag, something like "get scalefactor from display thresholds" that would take care of this automatically? >>>> >>>> Cheers >>>> Oli >>> >> >> >> _______________________________________________ >> Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu >> Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users > > > _______________________________________________ > Chimera-users mailing list: Chimera-users(a)cgl.ucsf.edu > Manage subscription: https://www.rbvi.ucsf.edu/mailman/listinfo/chimera-users >

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Removing text labels generated with command distance
by Shubham Devesh Ramgoolam 16 May '22

16 May '22

Hi, I hope you are doing well. I have a python script, to be executed in nogui mode, which does the following: -open a pdb file -define centroids for specific residues -draw pseudobonds between specific residues -> I am using the command distance for this purpose The issue arises when I have to save the session (.cxs) when in nogui mode, I am getting this error: QGuiApplication::font(): no QGuiApplication instance and no application font set. I believe it is because of the text labels created by the command distance. So, I included the following in my code: run(session, ‘hide #2.*’) and I can now save the session. I noticed in the model panel that the pdb file is assigned to #1 and the pseudobond to #2. The text labels are created as a submodel of the pseudobond (so #2.1, 2.2,..), hence why the ‘hide #2.*’ Will this fix always work? Is the model assignment also dependent on the pdb file being opened? Regards, Shubham Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

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Where is the renumber sequence tool in ChimeraX?
by Phan, Isabelle 16 May '22

16 May '22

The sequence of my structure includes a tag and I want to renumber from -7 so that the first residue is the start Met. I tried the old chimera command resrenumber = FAIL. I googled and searched the docs, read the list of commands one by one, and still could not figure it out. The API has a renumber_sequence() function but I don't understand the description (what’s "the given residues”? The chain?) and was unable to find an example on how to call this from the interface. I opened the python shell and typed: from chimerax.core.commands import run run(renumber_residues('#1/A:*', -7)) # FAIL Sorry if this is trivial, I am still completely baffled by ChimeraX despite using it for years. Thanks, Isabelle CONFIDENTIALITY NOTICE: This e-mail, including any attachments, is for the sole use of the intended recipient(s) and may contain confidential and privileged information protected by law. Any unauthorized review, use, disclosure or distribution is prohibited. If you are not the intended recipient, please contact the sender by reply e-mail and destroy all copies of the original message.

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align 400 copies of the same density map into a circle
by SHIQING LIAO 16 May '22

16 May '22

Hi there, I am a new user and would really appreciate any input on the task I want to do using Chimerax. Currently I have a mrc map, and it is a part of a cylindrical tube-shaped structure (like the area I drew in the picture). The map looks like a curved plane from the side of the cylinder, if it helps. If I piece 400 identical copies of map with some rotation and transition, I would ideally get a cynlider shaped strutcure, without top and bottom (like the picture below). The reason why I want to piece the mrc together is that I don't have the full look of the tube, but I know the rough radius (that's how 400 was derived), and I want to make a model for the full tube, using the model of the composing protein. I managed to manually fit the models of individual protein into one map. For the other mrc copies, I tried to do the same again but it took a lot of time and not very accurate, so I'm looking for any coding solutions that might help. I'm currently thinking if it is possible for me to place a marker at the center of one mrc map. Then make 400 copies of the map with the marker. Then write a code to tell each 1/400 mrc map to rotate 0.9 degrees around the marked center and move to a coordinate. Then I can repeat the same for the protein models I mapped to one mrc map. But I have no idea how to achieve it, and any suggestions would be greatly appreciated! Thank you so much for helping me!!! Best, Shiqing [image: cf23fde5-632f-4568-9700-9307f24e0f6c.png]

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crossfade issue
by Omid Haji-Ghassemi 16 May '22

16 May '22

Dear ChimeraX community, I am having some issues with the crossfade command while making a movie. For some reason the command stretches out the image while running the transition. I am just doing a simple transition for a movie as part of a more complicated movie. To illustrate the problem I made a simple script that reproduces the issue. movie record supersample 3 size 640,480 wait 60 crossfade; cartoon hide #1/D-F; wait 60 movie encode framerate 60 output test.mov Be great if someone can let me know what I am doing wrong. Best, Omid --------------------------------------------------- --------------------------------------------------- Dr. Omid Haji-Ghassemi Assistant Professor, Biological Sciences Department University of Calgary https://hajighassemilab.org

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Re: [chimerax-users] [Chimera-users] Making a movie from map series while keeping map's colors
by Elaine Meng 16 May '22

16 May '22

Hi Michal, Since this is a ChimeraX question I'm putting it on chimerax-users(a)cgl.ucsf.edu -- otherwise the Chimera users will be confused! In the future you may want to use that address for ChimeraX questions. If I remember correctly, "vseries" re-renders the surfaces at the time of playback, unless you specify storing more of them with the "cacheFrames" option -- so try using "vseries" with "cacheFrames 20": <https://rbvi.ucsf.edu/chimerax/docs/user/commands/vseries.html> See previous answer to a similar question: <https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2022-February/003271.html> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco > On May 16, 2022, at 12:45 AM, Michal Arie Shmuelov via Chimera-users <chimera-users(a)cgl.ucsf.edu> wrote: > > Hi everyone, > I have 20 maps (from 3D variability analysis) that I open as series in chimeraX. > I’m coloring the map series using the command “color zone #X near #X distance X” (coloring the map according to pdb model). > Next I’m trying to make a movie of this map series while retaining the map colors. > For some reason when the morph/ vseries starts to run the colors disappear. > Can someone help me to solve this problem? > What are the commands that I should write? > Thanks, > Michal >

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Python code for obtaining chain information
by Shubham Devesh Ramgoolam 16 May '22

16 May '22

Hi, I hope you are doing well. I have a python script in which I need generate a list of all the chains present in a structure: e.g [A,B] However, I do not know which module to import in order to write a code for this. Regards, Shubham Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

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