February 2013 - Chimera-dev - RBVI Mailing Lists

Re: [chimera-dev] Chimera/Python sparse matrices
by Greg Couch 06 Dec '13

06 Dec '13

On 8/13/2010 12:06 PM, Forbes J. Burkowski wrote: > What are the steps that need to be taken if the Python used in Chimera is > to have the ability to import functions from SciPy or PySparse? > > Thanks for any advice that you can provide. > > Cheers, > Forbes Burkowski If you want to use prebuilt SciPy binaries with chimera, you need one that is compatible with the version of chimera that chimera is using. Chimera 1.4.x uses Python 2.5, and the daily builds use Python 2.7. You would add those packages to chimera by either (1) given the '--pypath dir' command line option, (2) setting your CHIMERAPTH environment variable (instead of PYTHONPATH, PYTHONPATH is ignored so chimera won't be accidentally broken by other installed Pythons), or (3) add the installation directory to sys.path in Python. If you're not using a daily build on Linux, then you should edit CHIMERA/share/chimeraInit.py and comment out or remove the part that sets the RTLD_GLOBAL flag -- it appears to be no longer needed and its presence breaks SciPy. If you're going to compile from source, which you'll need to do if you're using a daily build, I'd recommend trying PySparse first, since it is a smaller package. Python packages that incorporate C (or C++ or Fortran) code are more difficult than prebuilt binaries because (a) you need a compiler, and (b) if the code calls the Python C API, you need a compatible compiler, ideally the same one as what the rest of Chimera was build with. PySparse needs BLAS and LAPACK libraries and optionally wants UMFPACK and/or SuperLU. On on Redhat and Fedora Linux, you can get the first three libraries by installing the blas-devel, lapack-devel, and suitesparse-devel packages. Chances are you'll be able to install PySparse into chimera's python by running "CHIMERA/bin/pythonXXX setup.py install" in the pysparse source tree (where CHIMERA is the path to where chimera was installed). On Linux, you might have to set the LD_LIBRARY_PATH environment variable to CHIMERA/lib. On Mac OS X, the path to the chimera binary is CHIMERA/Contents/Resources/bin/pythonXXX and the environment variable is DYLD_LIBRARY_PATH. Or you could install PySparse into another Python and use the --pypath/CHIMERAPATH/sys.path approach as given above. Hope this helps, Greg

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2-D projection of volume in Chimera
by Jesus Montoya 04 Mar '13

04 Mar '13

Hi, Is there a way to project a 3-D volume into a single 2-D image plane in Chimera? For example, I want to load a volume twice into Chimera and view the two copies side by side in an identical orientation (manually set by rotating the volumes with the mouse). Then, I want to view one of them as a 2-D projection along the axis that comes out of the screen. While a "solid" representation of the volume is similar, it is not exactly what I need... Thanks!

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question
by Paola Peshkepija 25 Feb '13

25 Feb '13

Good afternoon, I am a new chimera user. I am using Chimera to look at the backbone dihedral angle variations for 28 GFP structures. I was wondering if there is a way I can look at the changes in dihedral angles using the 28 structures altogether rather than looking at each structure individually. Please, let me know. Thank you in advance for your help! Paola

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Electrostatic coloring using Chimera
by Daniel Lee 19 Feb '13

19 Feb '13

To Chimera Developers, Hello, this is Daniel Lee from University of Utah Department of Pharmaceutics and Pharmaceutical Chemistry. I am currently working as a Teaching Assistant in a DNA/Protein modeling class for graduate students. We are using UCSF chimera 1.17 to explore molecular structures. I have a hard time trying to get the system to show electrostatic surface with colors matching to the electronegativity. I followed the tutorials however it seems really difficult to reproduce what the tutorial did. Surface/binding analysis did not had the preselected electrostatic potential file. I looked through the system files however did not find anything. Would you be able to assist me with this issue? The PDB model I was exploring was 2KTZ and 2KU0. I used the fetch function to download this file. Thank you, Daniel

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Chimera Problem
by Neil Bugeja 19 Feb '13

19 Feb '13

Dear Sir/Madam I am using Chimera as part of my thesis. I need to find a homology model for the human muscarinic M1 receptor. However, it always tells me service is down or an error when loading from uniprot. Am I doing something wrong? The Uniprot ID is P11229 and I get fetch ID failed Thanks -- Neil Bugeja

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Chimera-dev February 2013