May 2009 - Chimera-users - RBVI Mailing Lists

nmrclust additional request
by Austin B. Yongye 22 May '09

22 May '09

Hi chimera-users/developers, Is there a way to save all the structures (not only the representative structures) of all the clusters identified from an ensemble cluster analysis into their respective clusters? The g_cluster tool of gromacs does these, but I don't think it uses Kelley values to determine the optimal number of clusters. Any help will be greatly appreciated. I would like to perform further analyses on each cluster. Thanks, Austin-

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define attribute error
by Roberto Kopke Salinas 22 May '09

22 May '09

Dear All, I am trying to color code a structure according to HetNOE. When I load the attribute list using "Define Attribute" via the "Structure Analysis" menu the program does not automatically open the "Render by Attribute" menu. If I click and open the "Render by Attribute" menu, the program does not show my file in the attributes list for residues. Does anyone have an idea of why this happen? I have pasted my attribute's list below. Thank you, Roberto attribute: teste recipient: residues :377.000000 0.842818 :378.000000 1.273292 :379.000000 0.763398 :384.000000 0.852818 :387.000000 0.999787 :388.000000 0.572572 :389.000000 1.016109 :393.000000 0.950908 :397.000000 0.761818 :399.000000 0.712411 :402.000000 0.388721 :403.000000 0.495060 :408.000000 0.460664 :411.000000 0.973597 :412.000000 1.036187

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Aspect ratio
by hsosa＠aecom.yu.edu 21 May '09

21 May '09

Is there a way to specify the aspect ratio of the display window. Let say that I want to make sure that it is 4 by 3 or 16 by 9. I want to make chimera movies that are easy to merge with still images using some video editing programs (e.g. Windows MovieMaker) and these programs assume some standard video formats (with a given aspect ratio). The results when using movie clips and images created with arbitrary and different aspect ratios is not very good (jumpy transitions) so I would like to create all images and movie clips with the same (standard) aspect ratio. Thanks Hernando -- ----------------------------------- Hernando Sosa Dept. of Physiology and Biophysics Albert Einstein College of Medicine 1300 Morris Park Av. Bronx NY 10461 phone (718) 430-3456 FAX (718) 430-8819 email hsosa(a)aecom.yu.edu -----------------------------------

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povray error using surfrepr mesh
by Sebastian Kruggel 20 May '09

20 May '09

Dear Chimera-users and team, I tried to generate a POV-Ray image making use of mesh style surface by > surfrepr mesh When I go to 'save image' with activated POV-Ray option, I get the attached error message. I tried several versions ('stable' and daily build, linux and windows) and different molecules but it doesn't work out. Isn't it possible to get raytraced mesh-surface pictures in chimera or do I miss anything? Thanks in advance and best regards Sebastian Kruggel -- Sebastian Kruggel Institut für Pharmazie Bundesstr. 45 | Raum 112 (406) D 20146 Hamburg Tel +49 (0)40 42838-3626 (-3484) kruggel(a)chemie.uni-hamburg.de Surface ANP_in_1j1bB, category main, probe radius 1.4, vertex density 2 1 connected surface components Total solvent excluded surface area = 345.475 Total solvent accessible surface area = 606.13 running "/usr/local/chimera/bin/povray" "/home/kruggel/chimera/4wiebke/image.ini" "+I/home/kruggel/chimera/4wiebke/image.pov" "+O/home/kruggel/chimera/4wiebke/image.png" "+V" povray: cannot open the user configuration file /home/kruggel/.povray/3.6/povray.conf: No such file or directory Persistence of Vision(tm) Ray Tracer Version 3.6.1 (g++ -pipe -ansi -pthread -fPIC -I/home/chimera/chimeraBuild_X11/build/build/include 3.3.4 @ i686-pc-linux-gnu) This is an unofficial version compiled by: UCSF Chimera <chimera(a)cgl.ucsf.edu> The POV-Ray Team(tm) is not responsible for supporting this version. POV-Ray is based on DKBTrace 2.12 by David K. Buck & Aaron A. Collins Copyright 1991-2003 Persistence of Vision Team Copyright 2003-2004 Persistence of Vision Raytracer Pty. Ltd. Primary POV-Ray 3.5/3.6 Developers: (Alphabetically) Chris Cason Thorsten Froehlich Nathan Kopp Ron Parker Contributing Authors: (Alphabetically) Steve Anger Eric Barish Dieter Bayer Steve A. Bennett David K. Buck Nicolas Calimet Aaron A. Collins Chris Dailey Steve Demlow Andreas Dilger Alexander Enzmann Dan Farmer Mark Gordon Christoph Hormann Mike Hough Chris Huff Kari Kivisalo Lutz Kretzschmar Jochen Lippert Pascal Massimino Jim McElhiney Douglas Muir Juha Nieminen Bill Pulver Eduard Schwan Wlodzimierz Skiba Robert Skinner Yvo Smellenbergh Zsolt Szalavari Scott Taylor Massimo Valentini Timothy Wegner Drew Wells Chris Young Other contributors are listed in the documentation. Support libraries used by POV-Ray: ZLib 1.2.3, Copyright 1995-1998 Jean-loup Gailly and Mark Adler LibPNG 1.2.16, Copyright 1998-2002 Glenn Randers-Pehrson LibJPEG 6b, Copyright 1998 Thomas G. Lane LibTIFF 3.8.0, Copyright 1988-1997 Sam Leffler, 1991-1997 SGI Redirecting Options All Streams to console..........On Debug Stream to console.........On Fatal Stream to console.........On Render Stream to console........On Statistics Stream to console....On Warning Stream to console.......On Parsing Options Input file: /home/kruggel/chimera/4wiebke/image.pov (compatible to version 3.61) Remove bounds........On Split unions.........On Library paths: /usr/local/chimera/share/povray-3.6 /usr/local/chimera/share/povray-3.6/ini /usr/local/chimera/share/povray-3.6/include /usr/local/chimera/share/fonts Output Options Image resolution 1730 by 1280 (rows 1 to 1280, columns 1 to 1730). Output file: /home/kruggel/chimera/4wiebke/image.png, 24 bpp PNG Graphic display......Off Mosaic preview.......Off CPU usage histogram..Off Continued trace......Off Tracing Options Quality: 9 Bounding boxes.......On Bounding threshold: 1 Light Buffer.........On Vista Buffer.........On Draw Vista Buffer....Off Antialiasing.........On (Method 1, Threshold 0.300, Depth 3, Jitter 1.00) Clock value: 0.000 (Animation off) 0:00:00 Parsing File: /home/kruggel/chimera/4wiebke/image.pov Line: 92 Parse Warning: Should have at least 2 objects in csg.

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POV-RAY tracing in Mac OSX (a workaround)
by Miguel Ortiz Lombardia 20 May '09

20 May '09

Hi, I'm almost sure that this problem has been reported here... but couldn't find anything about it. When I try to ray-trace [Chimera 1.3 build 2572 (Darwin/aqua)] I consistently get this error: File Context (5 lines): } object { text { ttf "verdana.ttf" "$" 0.01, 0 texture Parse Error: Cannot open font file. It appears even if I have no labels on the image. I managed to solve the problem but only when I asked for the povray intermediate files not to be deleted and then manually edit them: A) image.ini file: I changed the line: Library_Path="/Applications/Chimera.app/Contents/Resources/share/fonts/" to Library_Path="/Applications/Chimera.app/Contents/Resources/share/fonts/ freefont/" B) image.pov file: All calls to verdana.ttf were changed to FreeSans.ttf It would be great if you point me to an easier solution or if you could make such changes in the code. Thanks! Miguel -- Miguel Ortiz Lombardía Architecture et Fonction des Macromolécules Biologiques UMR6098 ( CNRS, U. de Provence, U. de la Méditerranée ) Case 932 163 Avenue de Luminy 13288 Marseille cedex 9 France Tel : +33(0) 491 82 55 93 Fax: +33(0) 491 26 67 20 e-mail: miguel.ortiz-lombardia(a)afmb.univ-mrs.fr Web: http://www.pangea.org/mol/spip.php?rubrique2

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residue order for match/rmsd
by Klaus Kopec 19 May '09

19 May '09

Hi everybody, at first I would like to thank you for Chimera, it's the best structure viewer I am aware of! Now to my question: I would like to match residues in two structures, but not in the numerical order. My expectation was that if I run "match #0:1,2,3@CA #1:3,2,1@CA" I would end up with least squares fitted coordinate pairs (#0:1, #1:3), (#0:2, #1:2) and (#0:3, #1:1). What I get, however, is a least-squares fit of pairs (#0:1, #1:1), (#0:2, #1:2) and (#0:1, #1:3). Is it possible to use the order of coordinate pairs given in the command line (e.g. pair first specified coordinate of protein 1 with first specified coordinate of protein 2, second with second, etc.) instead of the numerical order of the residue numbers? I would be really glad if someone could help me out on this! Klaus PS: I use Chimera 1.3.2577 under a 64-Bit Kubuntu. I also tried some older (1.2.something) version which gave the same results.

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2d labels and pov-ray option
by Bala subramanian 19 May '09

19 May '09

Friends, I opened a molecule, made some 2d labels and saved the image in jpeg format. But the 2d labels are not apperaing in the final picture. What could be the reason for the same ? When i try to set POV-RAY as True and save the image, the POV-RAY progress till 98% and stays for longtime but dosent save the image. Has anyone come across such problems before ? Thanks, Bala

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residue order for match/rmsd
by Klaus Kopec 19 May '09

19 May '09

Hi everybody, at first I would like to thank you for Chimera, it's the best structure viewer I am aware of! Now to my question: I would like to match residues in two structures, but not in the numerical order. My expectation was that if I run "match #0:1,2,3@CA #1:3,2,1@CA" I would end up with least squares fitted coordinate pairs (#0:1, #1:3), (#0:2, #1:2) and (#0:3, #1:1). What I get, however, is a least-squares fit of pairs (#0:1, #1:1), (#0:2, #1:2) and (#0:1, #1:3). Is it possible to use the order of coordinate pairs given in the command line (e.g. pair first specified coordinate of protein 1 with first specified coordinate of protein 2, second with second, etc.) instead of the numerical order of the residue numbers? I would be really glad if someone could help me out on this! Klaus PS: I use Chimera 1.3.2577 under a 64-Bit Kubuntu. I also tried some older (1.2.something) version which gave the same results.

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Principal axis of inertia
by A. Di Fenza 18 May '09

18 May '09

Hi Tom, I saw your message on the web and I tried to use your script on Chimera 1.3. Unfortunately it does not work, it give me the following message: 0 models opened Do you think it is because of the Chimera version? Do you have suggestion? Thank you very much, Armida Oops. That script I posted for calculating the inertia of a molecule had some problems. The printed matrix of axes was transposed though the correct axes were used for the displayed ellipsoid. Also I was using inertia matrix I_ij = sum_over_k(m_k*r_ki*r_kj) omitting the diagonal term. Should have been I_ij = sum_over_k(m_k*(|r_k| - r_ki*r_kj)). And finally I incorrectly computed the ellipsoid size along each axis. Everything was a little bit wrong. Here's the fixed version. Tested in Chimera version 1.2500 but should work with earlier versions. Tom

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multiple morphs
by Charles Midgett 18 May '09

18 May '09

Dear Chimera developers, I am trying to make a movie of how we think domains of our complex interact. Essentially, there will be three morphs, made from different pdb files, that need to be displayed simultaneously. How can I get the three trajectories to happen at the same time? Sincerely, Charles Midgett

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Chimera-users May 2009