- Chimera-users - RBVI Mailing Lists

Re: [Chimera-users] vrml 2.0 export of pdb representation
by Pattanayek, Sabuj 22 May '04

22 May '04

imho, 3DS is currently more widely supported than X3D by expensive, cheap, and free 3d modellers. Most 3D format translators can convert from 3DS to other types (DXF, iv, etc). However it looks like from web3d.org that X3D is much more versatile and feature rich than old 3ds... Quoting Greg Couch <gregc(a)cgl.ucsf.edu>: > We currently only support VRML export of volume isosurfaces and multiscale > surfaces. So the answer is no, not yet. > > Exporting to a 3D graphics file format is definately something we would > like to do. However, it is unclear what format would be best to generate. > VRML 2.0 will never support transparency like chimera does. VRML's > successor, X3D, looks promising, but there aren't many users yet. Other > possiblities include the Renderman format, popular with animation studios; > the .3DS format, popular on PCs; and many others. > > So, a question for everyone reading this, if you had to pick one format, > would it be VRML97? And if so, why? And if not, why not? We are leaning > torwards outputing X3D, but would appreciate comments from people who > would actually be using the output. > > Greg Couch > UCSF Computer Graphics Lab > gregc(a)cgl.ucsf.edu > > > On Fri, 21 May 2004, Pattanayek, Sabuj wrote: > > > Is there anyway to export a pdb model into vrml once I have it just the way > I > > want it (ribbon & atom sizes, colors, etc)? I tried a pdb2vrml converter > from > > http://www.pc.chemie.tu-darmstadt.de/research/vrml/pdb2vrml_right.shtml > but > > freewrl crashes when loading the output (I think pdb2vrml might be > outputting > > vrml 1.0), it's also not very versatile as far as what I want to display > into > > vrml from the pdb. >

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Color blending on ribbons
by Emma Hill 20 May '04

20 May '04

Hi, I wondered if there is any easy way to blend colors from one residue to the next on a ribbon chain (as in the rainbow facility.) I want to be able to precisely define where this takes place (ie whenever I switch from one color to another) - more specifically I am coloring different regions of a superimposed pair to show where is aligned and where is not, and the drastic switch from one color to the next would definitely look better more blended. Thanks in advance Emma -- Emma Hill Brenner Research Lab U.C. Berkeley

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non-GUI use of Chimera
by Randy Heiland 20 May '04

20 May '04

I am evaluating Chimera as a tool for providing (pseudo-interactive) vis functionality from a web server and therefore would like to use it in a non-gui mode. I saw the earlier post/reply to this list (May 4) on this topic, and Eric indicated that one way to do this was to put all your cmds in a file then run "chimera --nogui <cmd-file>". Obviously this isn't ideal for my purposes. So, I'm wondering what the alternatives are? I'm a newbie to Chimera, but I've read how it was based on Midas, and so I decided to see how far I could get in reading in a pdb file and... I didn't get very far: (after install Chimera (Linux, beta 1 build 1951), plus dependent Python pkgs) %python >>> import chimera >>> import Midas >>> f=Midas.open('foo.pdb') and I get an error about 'missing default material' and realize I'm doing the wrong thing anyway. Basic question: can I, from the Python interpreter, use Chimera/Midas to read in a pdb file and do basic Chimera functionality? For now, I don't even care if it assumes X is running and pops up windows. Thanks, Randy

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rainbow command with sub-models
by Jarrod Smith 19 May '04

19 May '04

Hello all, Is it possible to add a new "level" to the rainbow command such that each submodel of a multi-model PDB file (MODEL/ENDMDL records) can be visited separately by the rainbow command? I have some pdb files with several tens to hundreds of submodels in them. Separating them by chain ID (so I can use the rainbow chains command) has proven to be impractical for other reasons, so this would be useful in such a case. Thanks for the great software. Jarrod Smith -- Jarrod A. Smith, Ph.D. Asst. Director, Center for Structural Biology Research Asst. Professor, Biochemistry Vanderbilt University 203 processes: 140 sleeping, 63 running

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new Chimera production release
by Eric Pettersen 14 May '04

14 May '04

Hi all, A new Chimera production release (version 1.1951) is now available for download. I've summarized the major additions since the last snapshot (1.1917) below. A list of all the changes since the last production release (1.1872) is in the release notes: http://www.cgl.ucsf.edu/chimera/docs/relnotes/1.1951.html Eric Pettersen UCSF Computer Graphics Lab pett(a)cgl.ucsf.edu http://www.cgl.ucsf.edu Changes since 1.1917: General changes --------------- Newly opened models are shown larger (as well as models after a 'window' or 'focus' command) Selections can be written out as parsable text files (Actions->Write... or from the Selection Inspector) New residue attributes: kdHydrophobicity (Kyte-Doolittle hydropathy, amino acids only) mavPercentConserved (% conserved in a sequence alignment open in Multalign Viewer) above for use with Render/Select by attribute tools Double-picking a bond brings up a menu with Rotate Bond and Select Bonded (the latter is new and selects the atoms); double-picking a pseudobond bring up a menu with just Select Bonded; "select bonded" also now in Pseudobond Panel As much as possible, can handle PDB files with 100000+ atoms (e.g. AMBER output). Some PDB records (e.g. CONECT records) have no room for 6-digit atom serial numbers, so only can be used for the first 99,999 atoms. A new tutorial describing preparing images for publication Select by Attribute Value... in Selection menu and Model Panel New Tools --------- Lighting (Viewing Parameters): change and save lighting parameters Color Secondary Structure (Graphics): color peptides/proteins by secondary structure Render Attributes (Graphics): color or otherwise change atom, residue, or model displays based on attribute values; was in 1.1917 release but several changes have been made and documentation added Demo (its own category; entries are individual demos): create/replay demos in Chimera; example demo included (Cyclooxygenase) Tool Changes ------------ Adjust Torsions now allows a bond to be rotated with mouse motions in the graphics window Movie has File->Save PDB for writing out either the current frame or all frames that have been viewed Multalign Viewer: ClustalX-style residue letter coloring added and made the default; can save alignment depiction as an EPS file; can hide Consensus and/or Conservation lines RibbonStyleEditor now has two panels in which scalings and cross-sections can be defined and named; named cross-section are analogous to the built-in cross-sections (flat, edged, round) and can be accessed from the Actions menu or with ribrepr; nucleic acids are now treated separately in the scalings panel New "Graphics" category; Per-Model Clipping, PipesAndPlanks, ResProp, and Ribbon Style Editor moved into it SimpleSession saves lighting, ribbon scaling and cross-section(s), B-factor and occupancy values Web Data asks for confirmation before accepting certain files; associated option in Preferences Command Changes --------------- alias: $1, $2, $3, ... may be used to indicate the first, second, third... arguments of the alias conic: works on Windows, and the -s flag now works on Linux (besides Mac, SGI) write: has "trajectory" keyword to write all frames that have been viewed (loaded) [analogous option added to Model Panel's "write PDB" dialog] ribbackbone: now applies to nucleic acids also

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by riccardodesantis＠fastwebnet.it 05 May '04

05 May '04

Hallo, my name is Riccardo De Santis and I'm a new user of CHIMERA. I'd like to know how run the program from the command line. I've tryed with the command NOGUI but the program doesn't start. Another question is: how can I use matchmaker (in the graphic menu) to match the molecules from the command line? Which is the istruction to type? Thank you in advance, Riccardo De Santis.

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by riccardodesantis＠fastwebnet.it 05 May '04

05 May '04

Hallo, my name is Riccardo De Santis, and I'm a new user of CHIMERA. I'd like to know how to use the program in command line mode. I noticed that there is a NOGUI option, I tryed it but unsuccessfully. Cuold you help me , please? Thank you in advance, Riccardo De Santis.

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Coloring by bfactor
by Thomas Goddard 23 Apr '04

23 Apr '04

Hi Padma, We have developed a Chimera tool to color by bfactor or other attributes but it is not yet released. We expect to have a new release in the middle of May. Here are a couple approaches you could use now. You can use the color command like the following to color all atoms with bfactor between 10 and 15 green. color green @/bfactor>=10 and bfactor<=15 You could put a series of these commmands in a file to color several intervals different colors to get a rainbow effect. Use the "open" command to run the file of coloring commands. A more flexible route is to use some Python code. Putting the code shown below in a file bcolor.py and then opening this file will make a rainbow coloring by bfactor for the selected atoms. A fancier version of this could have a dialog popup to specify bfactor range and colors. If you make a molecular surface with Actions/Surface/Show the default coloring of this surface is to use the atom colors. So coloring the atoms by any of the above means will allow you to get the same coloring on a surface. Tom ----- code bcolor.py follows: # ----------------------------------------------------------------------------- # def color_atoms_by_bfactor(atoms, b0, rgb0, b1, rgb1): for a in atoms: if hasattr(a, 'bfactor'): b = a.bfactor if b < b0: f = 0 elif b < b1: f = (b - b0) / (b1 - b0) else: f = 1 r,g,b = ((1-f)*rgb0[0] + f*rgb1[0], (1-f)*rgb0[1] + f*rgb1[1], (1-f)*rgb0[2] + f*rgb1[2]) import chimera a.color = chimera.MaterialColor(r,g,b) # ----------------------------------------------------------------------------- # from chimera import selection atoms = selection.currentAtoms() # currently selected atoms b0 = 5 rgb0 = (0,0,1) # blue b1 = 20 rgb1 = (1,0,0) # red color_atoms_by_bfactor(atoms, b0, rgb0, b1, rgb1) > To: Thomas Goddard <goddard(a)cgl.ucsf.edu> > Subject: One more Chimera question! > From: Padmaja Natarajan <nataraja(a)scripps.edu> > Date: Fri, 23 Apr 2004 13:31:38 -0700 > > Hi Tom, > > Is it possible to make a molecular surface based on PDB coordinates > and be able to view this surface colored (as a spectrum going from blue > for smallest to red for largest value), > depending on values stored in say B-factor column of the PDB file. > (as shown in figure below created using AVS) > > thanks again > regards > Padma

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Re: [Chimera-users] CHIMERA help - coloring density maps
by Thomas Goddard 23 Apr '04

23 Apr '04

Hi Padma, There is a Chimera command called "longbond" described in the Chimera User's Guide / Basic Functions / Commands / longbond http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/longbond.html that removes long bonds. There is currently no radial masking tool. But using the Isosurface Colorizer extension from EMAN you can set the color to transparent black outside or inside a certain radius. That will make it invisible. For example you can make the color blue at radius 10 nm, and transparent black at 10.01 nm. You will also want to turn on the Volume Viewer / Options / Dim transparent surface mesh switch to get rid of the specular highlights on the transparent black part of the surface. This trick for masking does not "cap" the isosurface at the radius where it is cut. So you see the inside of the isosurface. Turning off two sided lighting in Volume Viewer / Options will make the interior of the surface dark. To cut and cap the isosurface at a specific radius you really want to the display to act as if the volume data were zero outside a specified radius. I don't have any way to do that, although it probably would not be too hard to hack something into surface.py that copied the 3-d matrix and made it zero outside a specified radius. By the way, the modification I described to Chimera surface.py to make the Isosurface Colorizer from EMAN work is not needed in Chimera 1917. That change was included in Chimera 1917. I you are looking at models of virus particles you might be interested in the Chimera Multiscale extension. Here are some example images: http://www.cgl.ucsf.edu/home/goddard/viper/ The images at the bottom of that page show the RNA in satellite tobacco mosaic virus. Tom > From: Padmaja Natarajan <nataraja(a)scripps.edu> > Subject: Re: [Chimera-users] CHIMERA help - coloring density maps > Date: Fri, 23 Apr 2004 13:08:02 -0700 > To: Thomas Goddard <goddard(a)cgl.ucsf.edu> > > Hi Tom, > > Thank you very much for the details you had given me earlier in > making the radial coloring work for surfaces. > I , with the help of my colleague Jeff who made the changes in the > chimera (version 1917) script, am > able to produce radial coloring for my density map! > > Can ask more questions?? > > 1) I have coordinates for an icosahedron, but when I read it into > chimera, > several un-wanted connections are made (probably because of the way the > PDB file is written - for use in the graphics program O). I do not see > any distance cut off > criterion command that would help (probably) remove some of those > connections! > > 2) density map: I would like a radial masking tool, that can be used to > choose > minimum and maximum values for radius and be able to see the map only > within this > radius range. For example, this helps in looking at the inner (RNA) > density in a virus structure. > > thanks again! > regards > Padma > ______________________________ > Padmaja Natarajan, Ph.D > The Scripps Research Institute > La Jolla, California, USA.

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install question
by Randy Heiland 23 Apr '04

23 Apr '04

Greetings from a newbie to Chimera, Is there a searchable archive? (I found the archive, but no associated search engine) I'd really like to be able to install Chimera without blowing away my current Python installation - is this possible? (I'll be using both Windows and Linux) Thanks, Randy

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