June 2021 - ChimeraX-users - RBVI Mailing Lists

using pandas
by Lagerwaard, I.M. (Ilse) 11 Jun '21

11 Jun '21

Hello everyone, Is it possible to use the pandas package in ChimeraX? I tried opening a Python script containing the line 'import pandas', but I get the error: 'ModuleNotFoundError: No module named 'pandas''. Kind regards, Ilse

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Independent centres of rotation
by Shahid, Taha (Dr.) 10 Jun '21

10 Jun '21

Hi, Is there a method, even if an indirect one via a long command or a series of commands, to set independent rotation centres for a series of (cryo-EM) maps that would then turn together. This could be easily achieved by 'set independent' in the original Chimera, and is much missed by our group of structural biologists. Kudos otherwise on a wonderful upgrade to the program. Many thanks, Taha

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Re: [chimerax-users] saving multiple .obj files from a morph
by Elaine Meng 09 Jun '21

09 Jun '21

On Jun 9, 2021, at 3:38 AM, Brett Murrah <murrahx5(a)att.net> wrote: > I’m trying my best to use the perframe command to save each frame / model out from a morph and slider animation after morphing some pdbs. It is exporting something.. but only 1k files. I’m not sure what I’m doing wrong. Any help? My command is this: > > perframe "save D:/Projects/OBJs/model$1.obj model #3.$1" frames 10 > > PS, I put model #3 because the ID’s for 1 and 2 are the models I used for the morphs. The final morph is #3. If I export each slider frame by hand.. that seems to work. Trying to automate it best I can. > > Thanks you for any help! > Brett Hi Brett, I'm guessing you meant to send this to chimerax-users(a)cgl.ucsf.edu (CC'd here, the recommended address for questions). The morph #3 is a trajectory model. It does not have the frames as submodels #3.1, 3.2, ... so your save command doesn't make sense. I don't know what you mean by "1k files" either... do you mean it makes 10 files but they are too small? You would use "perframe" in combination with "coordset" to replay the existing morph trajectory. E.g. put something like this into a command file (plain text named something.cxc) and then open it in ChimeraX: perframe "save D:/Projects/OBJs/model$1.obj models #3" coordset #3 1,10; wait 10 ~perframe <https://rbvi.ucsf.edu/chimerax/docs/user/commands/coordset.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/perframe.html> <https://rbvi.ucsf.edu/chimerax/docs/user/commands/save.html> The reason I say to put it in a command file is to make the commands execute instantly one afer the other. I expected it to work when I entered them all as one long line in the command line (with semicolon separators) but then I got a parsing error, possibly due to a bug. E.g. I tried entering this as one long line (the mail tool may choose to break it up): perframe "save D:/Projects/OBJs/model$1.obj models #3"; coordset #3 1,10; wait 10; ~perframe ... but that gave an "incomplete quoted text" error which I will report as a bug. I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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Change default volume display settings?
by Oliver Clarke 08 Jun '21

08 Jun '21

Hi, Is there any way in ChimeraX to change default volume display settings? For example, I would like to set all volumes to "step 1" by default - in Chimera I can set these defaults in the Volume Viewer menu but I can't see an equivalent in ChimeraX. Sort of related - I wonder if it would be possible to have the option to set default display preferences for molecules or maps? Or more generally, have a script that executes when a file of a particular type is loaded - similar to how the startup commands are executed when ChimeraX is started, but triggered by the opening of a particular filetype and applied to that particular model? Cheers Oli

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Surface Coloring
by Juliana Glavina 07 Jun '21

07 Jun '21

Dear All, I am moving from Chimera to ChimeraX and I am trying to reproduce some of things that I used to do in Chimera. I managed to colour the surface by the kdHydrophobicity scale. However, the coloring is discrete with sharp edges between the residues. I was wondering if it was possible to smooth the edge between two different colors on the surface - similar to mlp but with customized attributes. Thank you very much in advance UCSF ChimeraX version: 1.2.3 (2021-05-13) Ubuntu 20.04 Juliana

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Re: [chimerax-users] Unit cell orientations
by Elaine Meng 04 Jun '21

04 Jun '21

> On Jun 4, 2021, at 10:39 AM, Silva, Chinthaka Mahesh <silva228(a)llnl.gov> wrote: > > Hi Elaine, > Is it possible to orient a unit cell along different axes in ChimeraX? I tried using ‘Unit cell’ option, but not sure if this is the correct place to do it. > Thanks! > -chinthaka Hi Chinthaka, (CC to chimerax-users(a)cgl.ucsf.edu ... please use that address for ChimeraX questions) Sorry, I don't understand the question. You can build the unit cell or a block of multiple unit cells with the Unit Cell tool: <https://rbvi.ucsf.edu/chimerax/docs/user/tools/unitcell.html> The axes of the unit cell are defined in the data... it is not something that you control. Of course, you can rotate it after you build it. Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco

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