- ChimeraX-users - RBVI Mailing Lists

Mouse modes
by Yazan Abbas 27 Jun '19

27 Jun '19

Hi, Apologies if this has been posted before, still new to chimerax and the mailing list. Was wondering if there are plans to add support for modifying mouse keys with ctrl (similar to what is in chimera). I am also wondering if there are plans to create a recenter + change pivot button/function that is also part of chimera. Thanks, Yazan

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Map issue after using color zone
by Yazan Abbas 27 Jun '19

27 Jun '19

Hi, I already submitted a bug report for this issue, but was wondering if there was a quick fix. After applying color zone to my map, parts of it appear broken where density is forming protrusion. An image example is attached. Using the latest daily build (jun 25). Thanks, Yazan

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volume splitbyzone and color zone issues
by Yazan Abbas 25 Jun '19

25 Jun '19

Hi, I executed 'color zone #2 near #1 distance 5 sharpEdges true' to colour a map I loaded, followed by "volume splitbyzone #2', but repeatedly would get an error that the volume specified is not coloured by zone. Eventually after trying multiple times, it worked, however the log outputted the following: Traceback (most recent call last): > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/triggerset.py", > line 130, in invoke > return self._func(self._name, data) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/map/volume.py", > line 3557, in _update_drawings > v.update_drawings() > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/map/volume.py", > line 701, in update_drawings > self._update_surfaces() > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/map/volume.py", > line 724, in _update_surfaces > s.update_surface(ro) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/map/volume.py", > line 1953, in update_surface > va, na, ta, hidden_edges = self._calculate_contour_surface(matrix, > level, rendering_options) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/map/volume.py", > line 2048, in _calculate_contour_surface > rendering_options, level) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/map/volume.py", > line 2071, in _adjust_surface_geometry > varray, tarray, narray = subdivide_triangles(varray, tarray, narray) > ValueError: not enough values to unpack (expected 3, got 2) > Error processing trigger "graphics update": not enough values to unpack > (expected 3, got 2): > ValueError: not enough values to unpack (expected 3, got 2) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/map/volume.py", > line 2071, in _adjust_surface_geometry > varray, tarray, narray = subdivide_triangles(varray, tarray, narray) I also get the following when using the color zone command, even though color zone works (most of the times, sometimes it fails) Traceback (most recent call last): > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/cmd_line/tool.py", > line 254, in execute > cmd.run(cmd_text) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/commands/cli.py", > line 2641, in run > result = ci.function(session, **kw_args) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/std_commands/color.py", > line 1248, in color_zone > color_zone(s, spoints, colors, distance, sharp_edges = sharp_edges, > auto_update = update) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/surface/colorzone.py", > line 14, in color_zone > zc.set_vertex_colors() > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/surface/colorzone.py", > line 84, in set_vertex_colors > replace = True) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/surface/colorzone.py", > line 123, in color_zone_sharp_edges > ec = _edge_cuts(varray, tarray, i1, n1, points, colors, distance) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/surface/colorzone.py", > line 147, in _edge_cuts > f = _edge_cut_position(varray, v1, v2, p1, p2, points, colors, > distance) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/surface/colorzone.py", > line 181, in _edge_cut_position > raise ValueError('Cut fraction %.5g is out of range (0,1)' % f) > ValueError: Cut fraction 1.8061 is out of range (0,1) > ValueError: Cut fraction 1.8061 is out of range (0,1) > File > "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/surface/colorzone.py", > line 181, in _edge_cut_position > raise ValueError('Cut fraction %.5g is out of range (0,1)' % f)

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Distinguishing between upper and lower case chain IDs before and after splitting chains
by Yazan Abbas 25 Jun '19

25 Jun '19

Hi, My model (cif format) contains 34 chains, and so I've been using upper case and lower case letters for chain IDs. When I read in my model, the select command distinguishes between upper case and lower case, but after applying the split command on my model ('split #1 chains'), the select command no longer distinguishes between upper and lower case. I.e. 'select #1/D' will select both chains D and d. The split command works correctly, producing models 1.1-1.34. Also, is it possible to create a model from a selection? I can't find such a command anywhere, and the only thing I can figure out is to do the following: 'save *name* format mmcif models *selecion_name*; open test.cif' Thanks, Yazan

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measure blob - persistent color?
by Alexis Rohou 25 Jun '19

25 Jun '19

Hi there, I absolutely love the new measure blob UI in the daily builds. Very useful. Thank you so much for putting it together. Is there a way to get the blob surface color to persist beyond hiding/showing the volume object? Obviously, in a script I could just re-measure the blob and re-color it, but is there another way to make the color "stick"? (Note, I don't plan to change the isocontour level) Cheers, Alexis

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#2013: Trouble pip-installing Pyyaml prereq for bundle
by Andrés Giner Antón 20 Jun '19

20 Jun '19

Hello, two weeks ago we reported a problem regarding the installation of Pyyaml as a prereq of a bundle that we created, do you have any forecast of when we will get an answer? Here is the URL of the ticket: https://plato.cgl.ucsf.edu/trac/ChimeraX/ticket/2013 Thanks for your attention. Greetings, Andrés Giner Antón

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ISOLDE 1.0b3 now released for ChimeraX 0.9
by Tristan Croll 17 Jun '19

17 Jun '19

Dear ChimeraX users, Just letting you know that I've released ISOLDE 1.0b3 on the ChimeraX Tool Shed for use with ChimeraX 0.9. If you're not familiar with ISOLDE, you can get an overview at https://isolde.cimr.cam.ac.uk/. In brief, ISOLDE is designed to allow the high-fidelity, interactive remodelling/refinement of atomic models into low-medium resolution cryo-EM or crystallographic electron density maps. In designing ISOLDE, I've always had two groups in mind. The first is, of course, the experimental structural biologists whose job it is to solve the structures of new macromolecules and their complexes. The second (and, to my mind, equally important) group is the downstream *users* of such models. Like every other human endeavour, macromolecular model building is an imperfect field, and (particularly in the worse-than-2-Angstrom resolution range targeted by ISOLDE) many deposited models contain serious errors that are eminently fixable with modern tools. My hope is that ISOLDE will become a useful tool allowing you to directly inspect your model of interest in the context of its original data, providing you with a feasible pathway towards fixing any issues you find (or, failing that, moving to a new target) prior to committing serious resources to its study. Please enjoy. Constructive feedback is always welcome. Best regards, Tristan

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Transparent background movie
by Norberto Escudero 14 Jun '19

14 Jun '19

Hi, I have succesfully created images with transparent background, but it seems is an impossible task for a movie. Is there any way around this? Thanks and regards, -- Dr Norberto Escudero Urquijo Prof. A. Warren's group Cambridge Institute for Medical Research (CIMR) Hills Road, Cambridge, CB2 0XY

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Saving stereo pairs
by Gyunghoon Kang 14 Jun '19

14 Jun '19

?Hi, apologies if this information is available somewhere but all my searches returned information for the original Chimera. Is there a way to generate stereo pairs either in the command line or GUI? Best, Gyunghoon Kang

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set silhouettes false for volume mesh only?
by Alexis Rohou 13 Jun '19

13 Jun '19

Hi there, Is there a way to set silhouettes false for volume meshes, but keep it true for other object types (ribbons, surfaces,...)? Cheers, Alexis

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SMILES Input With ChimeraX
by Victor Blaga 05 Jun '19

05 Jun '19

Hello, I am just wondering if there is a way to input a SMILES string with ChimeraX, as with Chimera? I can't seem to find it in the documentation so I just want to confirm this functionality has indeed been dropped? Thank you, Victor Blaga Research Assistant McMaster University Department of Biochemistry and Biomedical Sciences

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equivalent command for coloring elements specific colors?
by Liz Kellogg 30 May '19

30 May '19

Hi, There used to be this handy command in Chimera to color oxygen atoms and nitrogen atoms specific colors: color @O red,a color @N blue,a but I can't find the corresponding command in ChimeraX. Is there a way to color all nitrogen atoms blue and all oxygen atoms red? When I try what I think the equivalent command should be (I'm displaying cartoon backbone with stick side chains): color @O red target a color @N blue target a it says 'Colored 1120 atoms' but none of the sidechains are colored differently. Thanks for the help Liz

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crossfade warps image when transitioning
by Liz Kellogg 23 May '19

23 May '19

Hi all OK I have a real problem this time (not a silly problem on my end). I'm trying to make movies in chimerax, and I used to be able to use the crossfade function in Chimera to smoothly interpolate two images to change the scene. However, in ChimeraX, when I use the crossfade function it either warps the first image or it somehow interpolates a zoomed in view of the lower left corner of the first image into the second, which makes for a jarring transition. Closing and re-opening ChimeraX seems to change the behavior, but I still can't get a smooth transition between image 1 and image 2. Any idea how to fix this? I thought perhaps setting the view size before starting to record the movie would help, but that doesn't seem to work. Thanks a bunch. Best Liz

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nucleotides command not found in chimerax
by Liz Kellogg 22 May '19

22 May '19

Hi ChimeraX users, I am dabbling around in ChimeraX, and it seems that the documentation doesn't quite match up with the commands that are available. For example, this command: nucleotides https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/nucleotides.html would be useful, but when I enter this into the command line it says "unknown command" I downloaded the nightly chimerax build for mac, so it can't be a problem with an out of date version. Is this command not currently implemented? and if not, how many commands are listed in the documentation that aren't implemented? Best Liz

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Re: [chimerax-users] tile command in chimeraX
by françois SERRA 22 May '19

22 May '19

Hi Elaine, thanks for the quick reply. my usual routine with 3D models involves loading tens of them, match them (now align :P) and then "tile", so yes its a bit tedious. I'll keep doing this in "old" chimera, and look forward for the advances in chimeraX. thanks again for the tool!! francois On Mon, 20 May 2019 at 19:25, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: > Hi Francois, > Not a dumb question, but sorry, there is no “tile” equivalent in ChimeraX > currently. If you don’t have too many structures, you could first > superimpose them all in the middle, zoom out somewhat (“zoom” command) and > then translate them individually up/down (y axis) and left/right (x axis) > with the “move” command, but it would be a little tedious and require some > trial and error as to spacing. It may be useful to save/restore positions > with the “view” command. > > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/zoom.html> > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/move.html> > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/view.html#name> > > 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 20, 2019, at 3:17 AM, françois SERRA <serra.francois(a)gmail.com> > wrote: > > > > Hi, > > sorry for the stupid question, but I spent quite some time searching for > it. > > Is there some alternative to the "tile" command in chimera X? > > thanks! > > great tool :) > > francois > > -- *François Serra* **senior researcher - comparative epigenomics** *Computational Biology Group - *Barcelona Supercomputing Center (BSC) C/ Jordi Girona, 29 08034 Barcelona *Tel: +34 934 137 97*

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Fwd: tile command in chimeraX
by Elaine Meng 20 May '19

20 May '19

> > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Subject: Re: [chimerax-users] tile command in chimeraX > Date: May 20, 2019 at 10:25:27 AM PDT > To: françois SERRA <serra.francois(a)gmail.com> > Reply-To: ChimeraX Users Help <chimerax-users(a)cgl.ucsf.edu> > > Hi Francois, > Not a dumb question, but sorry, there is no “tile” equivalent in ChimeraX currently. If you don’t have too many structures, you could first superimpose them all in the middle, zoom out somewhat (“zoom” command) and then translate them individually up/down (y axis) and left/right (x axis) with the “move” command, but it would be a little tedious and require some trial and error as to spacing. It may be useful to save/restore positions with the “view” command. > > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/zoom.html> > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/move.html> > <http://rbvi.ucsf.edu/chimerax/docs/user/commands/view.html#name> > > 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 20, 2019, at 3:17 AM, françois SERRA <serra.francois(a)gmail.com> wrote: >> >> Hi, >> sorry for the stupid question, but I spent quite some time searching for it. >> Is there some alternative to the "tile" command in chimera X? >> thanks! >> great tool :) >> francois >

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tile command in chimeraX
by françois SERRA 20 May '19

20 May '19

Hi, sorry for the stupid question, but I spent quite some time searching for it. Is there some alternative to the "tile" command in chimera X? thanks! great tool :) francois -- François Serra *senior researcher - comparative epigenomics* Computational Biology Group - Barcelona Supercomputing Center (BSC) C/ Jordi Girona, 29 08034 Barcelona Tel: +34 934 137 97

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smoothen coils
by Gabor PAPAI 13 May '19

13 May '19

Dear developers, I would like to show helices as tubes (this I know how to do) and coils between them with smooth trajectories, more schematic, as it is drawn in Chimera using Pipes and Planks (or even more). I would appreciate your help! Best regards, Gabor --- Gabor Papai IGBMC Integrated Structural Biology 1, rue Laurent Fries, Bp 10142 67404 Illkirch, France Tel: +33-3-69485288

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Feature Request: Dust ranges and new object as output
by Scott, Brandon L. 30 Apr '19

30 Apr '19

We can currently remove objects of a given size; it seems like it would be fairly straightforward to allow a range of object sizes to be kept from the middle, i.e. remove objects less than 20 and greater than 1000. Additionally, it would be really helpful if we could output the 'dusted' components as a new model so they could be individually colored and displayed, or be able to access the measured sizes of the objects for further analysis. Cheers, -Brandon ____________________ Brandon Scott, PhD SDSMT, Nanoscience

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morph with molecular surface for part of molecule
by Susan Lea 30 Apr '19

30 Apr '19

How can I generate a morph with a molecular surface representation? many thanks Susan Prof. Susan M. Lea, FMedSci tel: +44 1865 275181 ------------------------------------------------------------------------------------------ Director of the Central Oxford Structural Microscopy and Imaging Centre & Professor of Microbiology Sir William Dunn School of Pathology, Oxford OX1 3RE Professorial Fellow @ WadhamCollege

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Some preferences will reset
by Eric Pettersen 25 Apr '19

25 Apr '19

Hi all, In order to improve the modularity and maintainability of the ChimeraX code, the way some settings/preferences were handled was changed so that the code for that setting/preference could be kept in the appropriate tool bundle rather than in the ChimeraX core. A consequence of this change is that for settings/preferences that moved, they will revert to their initial default values rather than any values you may have saved for them. This will only happen for builds later than today, and furthermore if you go back to an older build it will still have your old values. For most settings/preferences this is not a big deal — you can easily just change them and save them again. The one setting that may be a little tricky is the “Startup commands” setting since there might be a lot of text saved in that one. Nonetheless, as long as you don’t delete your old build you can just start that and copy the commands from that into the new build. The preference categories that got moved are: Clipping Distances Labels Log Startup Trackpad Window —Eric Eric Pettersen UCSF Computer Graphics Lab

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ChimeraX python crush in no-gui mode
by James Starlight 16 Apr '19

16 Apr '19

Dear ChimeraX users! I am using a cxc script together with the following options to run ChimeraX in no-gui mode. chimerax-daily --offscreen --nogui test.cxc here is my scrript # chimeraX script windowsize 800 600 open ./test.pdb view; zoom 1.0; turn x 90; turn z -80; preset 'overall look' publication color byattribute bfactor palette rainbow range 2,100 # make info 2dlab create title text "B-factors for" color red font gothic xpos .04 ypos .90 size 30 # options for light light depthcuestart .4 depthcueend .8; lighting full save image ./test.png format png width 800 height 600 supersample 4 transparentBackground false This script works fine with GUI producing very good picture but with the --nogui it gave me error: Traceback (most recent call last): File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/ChimeraX_main.py", line 699, in init commands.run(sess, 'open %s' % arg) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/commands/run.py", line 31, in run results = command.run(text, log=log) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2616, in run result = ci.function(session, **kw_args) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/commands/open.py", line 41, in open from_database=from_database, ignore_cache=ignore_cache, **kw)) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/commands/open.py", line 117, in open models = handle_unknown_kw(session.models.open, paths, format=format, name=name, **kw) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/commands/open.py", line 62, in handle_unknown_kw return f(*args, **kw) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/models.py", line 601, in open session, filenames, format=format, name=name, **kw) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/io.py", line 467, in open_multiple_data models, status = open_data(session, fspec, format=format, name=name, **kw) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/io.py", line 421, in open_data models, status = open_func(*args, **kw) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/scripting.py", line 115, in open_command_script run(session, text) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/commands/run.py", line 31, in run results = command.run(text, log=log) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/commands/cli.py", line 2616, in run result = ci.function(session, **kw_args) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/commands/save.py", line 61, in save fmt.export(session, filename, fmt.nicknames[0], **kw) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/io.py", line 203, in export result = self.export_func(session, path, **kw) File "/usr/lib/ucsf-chimerax-daily/lib/python3.7/site-packages/chimerax/core/image.py", line 43, in save_image raise LimitationError("Unable to render images to save them") chimerax.core.errors.LimitationError: Unable to render images to save them could you help me how it may be fixed? Thank you in advance! Gleb

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Re: [chimerax-users] [Chimera-users] Using ChimeraX in no-gui mode
by Elaine Meng 15 Apr '19

15 Apr '19

Hi James, There is a different email address for asking ChimeraX questions (CC’d here). Yes, you can script imaging in ChimeraX with nogui if you are using Linux and start with the “nogui” and “offscreen” options on the system command line (they have dash-dash in front but my Mail keeps editing it to a long hyphen instead). <http://rbvi.ucsf.edu/chimerax/docs/user/options.html> In ChimeraX the command script filenames end in .cxc <http://rbvi.ucsf.edu/chimerax/docs/user/commands/usageconventions.html#cxc-…> The commands may be different than in Chimera. Open is with “open” save is with “save” and there is no publication preset but you can change to white background and show silhouettes with the “set” command. See the individual command help pages <http://rbvi.ucsf.edu/chimerax/docs/user/index.html#commands> making images <http://rbvi.ucsf.edu/chimerax/docs/user/images.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 Apr 15, 2019, at 2:14 AM, James Starlight <jmsstarlight(a)gmail.com> wrote: > > Dear Chimera users! > > Would be possible to use new ChimeraX for execution of some simple > scripts for structure visualisation and imaging via no-gui mode? > > I am using bash script to loop over pdbs and would like to > > 1) open each pdb which contains b-factors info in chimeraX > 2) apply preset publication > 3) colour the pdb using "color byattribute bfactor palette rainbow ave residue" > 4) save high quality image at the selected directory using chimera render > > Would it be possible to do these things directly from linux terminal > providing each time pdb and some script file with the list of the > applied commands? > > chimerax-daily ${pdb} ${script} > > Thank you in advance!

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Dome projection camera mode
by Tibor Füzik 10 Apr '19

10 Apr '19

Dear ChimeraX developers, I have not found the "dome" projection camera mode in ChimeraX (as it is in Chimera). Is there any equivalent projection (camera mode) or a workaround to get it? Would it be hard to implement it ChimeraX? Thanks. All the best, Tibor

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PDBe-KB ligand centric pages survey
by Lukas Pravda 04 Apr '19

04 Apr '19

Dear ChimeraX users, We are in the process of redesigning the ligand pages of PDBe and we would be grateful if you could fill out a short survey to help us understand what information about small molecules / ligands you would find useful. The survey is available at https://bit.ly/2FFmHFG. Recently, we have introduced protein-specific aggregated views on the structural data (pdbe-kb.org/proteins) as a part of Protein Data Bank in Europe Knowledge Base (PDBe-KB). We highlight the available information related to structures of specific proteins, including structural and functional annotations, domains, ligand-binding sites and interfaces. In the next step we would like to present a similar aggregated view from a small molecule / ligand perspective. Thank you for your time, Lukas -- Lukas Pravda, Ph.D. Bioinformatician/Scientific Programmer Protein Data Bank in Europe (PDBe) European Bioinformatics Institute (EMBL-EBI) Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD United Kingdom

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