- Chimera-users - RBVI Mailing Lists

Importing Midas within non-Chimera python installation
by Drew Bryant 05 Mar '09

05 Mar '09

Hello, As part of a larger python-based project I'm working on, I need to do automated image generation with Chimera. How can the Midas module (no need for any gui components) be imported into a non-chimera installation of python? I think this is a little more complicated than just setting the PYTHONPATH to point at the chimera files, because of the compiled shared objects. For example, my attempt at importing Midas (after adding CHIMERA/share to the PYTHON PATH) raises: /home/dbryant/CHIMERA/share/Midas/__init__.py in <module>() /home/dbryant/CHIMERA/share/chimera/__init__.py in <module>() <type 'exceptions.ImportError'>: libgfxinfo.so: cannot open shared object file: No such file or directory Currently I'm using a non-gui daily build of Chimera for 64-bit Linux and calling the chimera binary via the shell (which works), but I need to be able to pass parameters to the script being run at the command line. Thanks, Drew Bryant

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Re: [Chimera-users] Chimera failed abnormally; the exit code was 3.
by Greg Couch 05 Mar '09

05 Mar '09

Another chimera bug fixed by updating the graphics driver! FYI, this is frequently true on any platform, but especially true for laptops, Windows Vista, and Linux with software OpenGL (the mesa package). - Greg On Thu, 5 Mar 2009, Andy LiWang wrote: > Dear Greg, > Many thanks for your help. Even though I am running Vista, I used your > hyperlink to find the following site for Vista: > http://support.dell.com/support/downloads/driverslist.aspx?os=WLH&osl=EN&ca… > = > > After downloading updates from the site above for Chipset (Intel Driver for > Mobile Chipset) and Video (nVidia driver for Quadro FX 360M), Chimera works > on my Dell Precision M4300 Vista laptop! > > My best regards, > Andy > --- > > On Wed, Mar 4, 2009 at 1:34 PM, Greg Couch <gregc(a)cgl.ucsf.edu> wrote: > >> On Wed, 4 Mar 2009, Andy LiWang wrote: >> >> Dear Sir/Madam, I just installed Chimera on my Dell Precision M4300 laptop >>> equipped with a NVIDIA Quadro FX 360M graphics card. I downloaded >>> chimera-1.3.2577-win32.exe< >>> https://www.cgl.ucsf.edu/cgi-bin/chimera-get.py?file=win32/chimera-1.3.2577…> >>> from your website and it auto-installed when I double clicked it. >>> >>> However, when I started up Chimera it aborted with the following two error >>> windows: >>> Microsoft Visual C++ Runtime Library >>> Runtime error! >>> Program: C:\Program Files\Chimera\bin\pythonw.exe >>> abnormal program termination >>> >>> Chimera Launcher Error >>> Chimera failed abnormally; the exit code was 3. >>> Use the --debug command line option for the full error message >>> >>> I look forward to your suggestions. >>> >>> Sincerely yours, >>> Andy LiWang >>> >> >> In the Windows version of chimera you can use the "Chimera - Debug" menu >> entry to get the debug output (press the Start button on the taskbar, go to >> All Programs, the UCSF Chimera, then Chimera - Debug). Then copy and paste >> the debug text into an email to me. >> >> Because there are frequently graphics/video driver problems with laptops, >> I'd also recommend updating your graphics/video driver to the latest >> version from Dell. The last one for Windows XP is version 175.75 from >> 7/3/2008, < >> http://support.dell.com/support/downloads/download.aspx?c=us&l=en&s=gen&rel… >>> . >> >> Greg Couch >> UCSF Computer Graphics Lab >> http://www.cgl.ucsf.edu/chimera/ >> >

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Chimera failed abnormally; the exit code was 3.
by Andy LiWang 04 Mar '09

04 Mar '09

Dear Sir/Madam, I just installed Chimera on my Dell Precision M4300 laptop equipped with a NVIDIA Quadro FX 360M graphics card. I downloaded chimera-1.3.2577-win32.exe<https://www.cgl.ucsf.edu/cgi-bin/chimera-get.py?file=win32/chimera-1.3.2577…> from your website and it auto-installed when I double clicked it. However, when I started up Chimera it aborted with the following two error windows: Microsoft Visual C++ Runtime Library Runtime error! Program: C:\Program Files\Chimera\bin\pythonw.exe abnormal program termination Chimera Launcher Error Chimera failed abnormally; the exit code was 3. Use the --debug command line option for the full error message I look forward to your suggestions. Sincerely yours, Andy LiWang --- Associate Professor School of Natural Sciences UC Merced Atwater, CA 95301 Tel: (209) 228-4617 Fax: (209) 724-4356

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matchmaker output
by Elaine Meng 04 Mar '09

04 Mar '09

> I want to simplify the question I asked yesterday. Is there any way to > store the output of Match Maker, specifically the RMSD values for > every > residue and the list of residues in the alignment regions in an > external file from command line? Hello, I just wanted to bring up a related issue: the sequence alignment you get from MatchMaker is not a fully structure-based alignment. If the sequences are fairly easy to align, this is not an issue, but when sequence identity is low, you may want to generate a structure-based sequence alignment with Match->Align after superimposing the structures with MatchMaker. More explanation... by default, MatchMaker: (1) generates a pairwise sequence alignment using standard methods. Some structure information is used at this step because the alignment score includes both residue type (alanine, arginine, ...) and secondary structure (helix, strand ...). (2) uses the sequence alignment to fit the structures. At first all columns are used, but iterating the fit discards the columns where the structures match poorly in space. If there are sections of the alignment that are wrong, the iteration process tends to exclude them from fitting, resulting in a good-looking superposition. Therefore, a successful and correct superposition (as determined by eye) does not mean all the parts of the sequence alignment are right. If the sequences are similar enough that you don't think errors in the MatchMaker sequence alignment are an issue, saving the residue pairing and RMSD header (which for pairwise is simply the CA-CA distance) directly from that alignment is fine. If you are getting into the twilight zone of sequence similarity, I suggest running Match->Align on the superposition, then proceeding with that second sequence alignment instead. Another advantage of Match->Align is that it can make a single sequence alignment of >2 superimposed structures. <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/matchalign/matchal… > <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/matchmaker/matchma… > Best, Elaine ----- Elaine C. Meng, Ph.D. meng(a)cgl.ucsf.edu UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html

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structure matching
by Bala subramanian 04 Mar '09

04 Mar '09

Hello all, 1) I have to superimpose two protein structures based on sequence matching say prot1 and prot2. Precisely matchmaker. My prot1 is a cryo electron microscopy structure, the structure is not continuous, it has missing residues and hence its pdb contains 3 Chains. My prot2 is a crystal structure, having one chain. I need your suggestion in superimposing these two structure wherever the sequences are matching. What i tried: I opened pro1 pdb and changed all chain names as A ( it contains chain A,B,C). Then i tried to superimpose with prot2, but matchmaker doesn work. 2) when i open molecules one by one, i need all the molecules appear in the center of the chimera window. How to set this in chimera. After opening the first pdb, when i open the second one, it is invisible. Thanks, Bala

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matchmaker output
by Karan Uppal 03 Mar '09

03 Mar '09

Hello, I want to simplify the question I asked yesterday. Is there any way to store the output of Match Maker, specifically the RMSD values for every residue and the list of residues in the alignment regions in an external file from command line? Thank you -Karan

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Web Access Data
by Thiruvarangan Ramaraj 03 Mar '09

03 Mar '09

Hello All, I created a session and saved it under .chimerax extension. I have a link to this session on a web page. When I click on this link I wanted the session to open directly using the chimera program. http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/webdata/webdata.ht… I tried to follow the instructions given in the above link, still I am unsuccessful in figuring it out. Any suggestions/ideas would be greatly appreciated. Thank You Thiru

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save image with --nogui
by Mark Moll 03 Mar '09

03 Mar '09

I'd like to load some pdb files, change the view/colors/representation/ etc., and save the resulting view as an image. If possible, I'd like to do this in the background without the GUI. This doesn't seem to work. The latest daily build gives the errors below when using this simple script: import Midas Midas.copy(file='test.png', format='PNG', width=600, height=400) Should I be using a different command? > /Applications/Chimera.app/Contents/MacOS/chimera --nogui foo.pdb test.py Opening foo.pdb... Executing test.py...Rendering high resolution image... Traceback (most recent call last): File "/Applications/Chimera.app/Contents/Resources/share/ __main__.py", line 65, in <module> value = chimeraInit.init(sys.argv) File "/var/tmp/chimeraBuild_AGL/build/install/Chimera.app/Contents/ Resources/share/chimeraInit.py", line 420, in init chimera.openModels.open(a, prefixableType=1) File "/var/tmp/chimeraBuild_AGL/build/install/Chimera.app/Contents/ Resources/share/chimera/__init__.py", line 1368, in open File "/var/tmp/chimeraBuild_AGL/build/install/Chimera.app/Contents/ Resources/share/chimera/__init__.py", line 802, in _openPython File "test.py", line 10, in <module> Midas.copy(file='test.png', format='PNG', width=600, height=400) File "/var/tmp/chimeraBuild_AGL/build/install/Chimera.app/Contents/ Resources/share/Midas/__init__.py", line 1049, in copy File "/var/tmp/chimeraBuild_AGL/build/install/Chimera.app/Contents/ Resources/share/chimera/printer.py", line 1176, in saveImage AttributeError: '_chimera.NoGuiViewer' object has no attribute 'pilImages' Error while processing test.py: AttributeError: '_chimera.NoGuiViewer' object has no attribute 'pilImages' (see reply log for Python traceback info) -- Mark

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Saving MultAlign Viewer header information using python
by Karan Uppal 02 Mar '09

02 Mar '09

Hello, I am trying to write a Python script to extract the header information from the MultAlign Viewer tool. Are there any command-line commands to interface with this tool and save the header information without manually using the toolbar. Thank you -Karan Uppal

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finding salt bridges
by Elaine Meng 28 Feb '09

28 Feb '09

> Hi everybody, I just realized my previous suggestion would not include the positively charged histidines, and I have not been able to think of a selector for just those nitrogens. > Example commands to first select by atom type and then find the H- > bonds: > > sel O2- | O3- | N3+ | Ng+ > findhbond selRestrict both saveFile ~/mydir/myfile Sorry about that, Elaine ----- Elaine C. Meng, Ph.D. meng(a)cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html

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