- Chimera-users - RBVI Mailing Lists

64-bit Windows version of chimera available
by Greg Couch 11 Aug '10

11 Aug '10

For users with larger datasets, we now have a 64-bit Windows version of chimera available in the daily builds section on the chimera download page, <http://www.cgl.ucsf.edu/chimera/download.html#daily>. While we believe it is bug-for-bug compatible with the other daily builds, please try it out and let us know if you have any problems. - Greg

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Fwd: Re: Question about selection...
by Yasser Almeida Hernández 11 Aug '10

11 Aug '10

It works!!! Thanks a lot, ;) -------- Original Message -------- Subject: Re: [Chimera-users] Question about selection... Date: Tue, 10 Aug 2010 13:49:55 -0500 From: Elaine Meng <meng(a)cgl.ucsf.edu> Reply-To: Chimera BB <chimera-users(a)cgl.ucsf.edu> To: Yasser Almeida Hernandez <almeida(a)cim.sld.cu> CC: Chimera BB <chimera-users(a)cgl.ucsf.edu> Hi Yasser, if you want to generally select all singleton atoms (atoms not bonded to other atoms), you could use this command: sel @/!bonds this is an example of specification by attribute, described here: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/atom_spec.html#descri…> I hope this helps, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On Aug 10, 2010, at 7:49 AM, Yasser Almeida Hernández wrote: > Hi... > The problem is that I have hundreds of pdb files with this format: > four models (or less), where each one is an aminoacid and a single > atom. Mostly, the single atom is an heteroatom and i select it with > :/isHet, but sometimes this atom is a protein atom with the ATOM > field and then, the :/isHet selection doesn't work... > There is some tricky way to select this single atom types (ATOM), > according to the structure of the pdb file...??? > Thanks . ----- Terminar mensaje reenviado ----- -- Yasser Almeida Hernández, BSc Center of Molecular Inmunology (CIM) Nanobiology Group P.O.Box 16040, Havana, Cuba Phone: (537) 214-3178 almeida(a)cim.sld.cu ---------------------------------------------------------------- Correo FENHI -------- Original Message -------- Subject: Re: [Chimera-users] Question about selection... Date: Tue, 10 Aug 2010 13:49:55 -0500 From: Elaine Meng <meng(a)cgl.ucsf.edu> Reply-To: Chimera BB <chimera-users(a)cgl.ucsf.edu> To: Yasser Almeida Hernandez <almeida(a)cim.sld.cu> CC: Chimera BB <chimera-users(a)cgl.ucsf.edu> Hi Yasser, if you want to generally select all singleton atoms (atoms not bonded to other atoms), you could use this command: sel @/!bonds this is an example of specification by attribute, described here: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/atom_spec.html#descri…> I hope this helps, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On Aug 10, 2010, at 7:49 AM, Yasser Almeida Hernández wrote: > Hi... > The problem is that I have hundreds of pdb files with this format: four models (or less), where each one is an aminoacid and a single atom. Mostly, the single atom is an heteroatom and i select it with :/isHet, but sometimes this atom is a protein atom with the ATOM field and then, the :/isHet selection doesn't work... > There is some tricky way to select this single atom types (ATOM), according to the structure of the pdb file...??? > Thanks .

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64-bit Windows version of chimera available
by Greg Couch 10 Aug '10

10 Aug '10

For users with larger datasets, we now have a 64-bit Windows version of chimera available in the daily builds section on the chimera download page, <http://www.cgl.ucsf.edu/chimera/download.html#daily>. While we believe it is bug-for-bug compatible with the other daily builds, please try it out and let us know if you have any problems. - Greg

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64-bit Windows version of chimera available
by Greg Couch 10 Aug '10

10 Aug '10

For users with larger datasets, we now have a 64-bit Windows version of chimera available in the daily builds section on the chimera download page, <http://www.cgl.ucsf.edu/chimera/download.html#daily>. While we believe it is bug-for-bug compatible with the other daily builds, please try it out and let us know if you have any problems. - Greg

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Question about selection...
by Yasser Almeida Hernández 10 Aug '10

10 Aug '10

Hi chimerians... I have this pdb file with some models... MODEL ATOM 1 N ARG 2 75 3.566 -4.680 2.408 1.00 27.73 N ATOM 2 CA ARG 2 75 3.319 -3.762 1.307 1.00 27.44 C ATOM 3 C ARG 2 75 4.363 -2.641 1.381 1.00 27.43 C ATOM 4 O ARG 2 75 4.900 -2.249 2.434 1.00 26.54 O ATOM 5 CB ARG 2 75 1.901 -3.115 1.361 1.00 29.76 C ATOM 6 CG ARG 2 75 0.685 -4.005 1.574 1.00 30.19 C ATOM 7 CD ARG 2 75 1.021 -5.453 1.347 1.00 32.01 C ATOM 8 NE ARG 2 75 1.567 -5.689 0.064 1.00 35.22 N ATOM 9 CZ ARG 2 75 2.123 -6.788 -0.467 1.00 37.99 C ATOM 10 NH1 ARG 2 75 2.301 -7.901 0.253 1.00 37.85 N ATOM 11 NH2 ARG 2 75 2.343 -6.799 -1.796 1.00 37.02 N TER ATOM 1 OE1 GLU 3 561 2.565 -3.602 -1.919 1.00 35.57 O TER ENDMDL MODEL ATOM 1 N ARG B 75 3.153 -4.497 2.431 1.00 25.72 N ATOM 2 CA ARG B 75 2.895 -3.593 1.311 1.00 26.52 C ATOM 3 C ARG B 75 3.980 -2.519 1.148 1.00 26.28 C ATOM 4 O ARG B 75 4.530 -2.055 2.176 1.00 26.18 O ATOM 5 CB ARG B 75 1.566 -2.890 1.541 1.00 30.04 C ATOM 6 CG ARG B 75 0.249 -3.353 1.047 1.00 33.78 C ATOM 7 CD ARG B 75 -0.666 -3.815 2.137 1.00 37.95 C ATOM 8 NE ARG B 75 -0.707 -5.248 2.257 1.00 42.21 N ATOM 9 CZ ARG B 75 -0.886 -6.067 3.286 1.00 44.76 C ATOM 10 NH1 ARG B 75 -1.060 -5.717 4.569 1.00 44.33 N ATOM 11 NH2 ARG B 75 -0.888 -7.403 3.027 1.00 45.78 N TER ATOM 1 OE1 GLU 3 561 2.565 -3.602 -1.919 1.00 35.57 O TER ENDMDL MODEL ATOM 1 N ARG H 75 2.710 -4.027 1.931 1.00 41.50 N ATOM 2 CA ARG H 75 2.475 -2.983 0.948 1.00 38.30 C ATOM 3 C ARG H 75 3.422 -1.785 1.027 1.00 39.34 C ATOM 4 O ARG H 75 3.907 -1.419 2.105 1.00 38.57 O ATOM 5 CB ARG H 75 1.022 -2.521 1.055 1.00 41.90 C ATOM 6 CG ARG H 75 0.718 -1.195 0.370 1.00 48.73 C ATOM 7 CD ARG H 75 -0.639 -0.637 0.779 1.00 50.05 C ATOM 8 NE ARG H 75 -1.742 -1.354 0.145 1.00 56.64 N ATOM 9 CZ ARG H 75 -2.422 -2.353 0.705 1.00 57.10 C ATOM 10 NH1 ARG H 75 -2.121 -2.773 1.928 0.00 56.09 N ATOM 11 NH2 ARG H 75 -3.413 -2.931 0.040 0.00 56.09 N TER ATOM 1 OE1 GLU 3 561 2.565 -3.602 -1.919 1.00 35.57 O TER ENDMDL MODEL ATOM 1 N ARG K 75 2.718 -3.987 1.949 1.00 40.34 N ATOM 2 CA ARG K 75 2.510 -2.935 0.974 1.00 40.91 C ATOM 3 C ARG K 75 3.439 -1.730 1.052 1.00 41.44 C ATOM 4 O ARG K 75 3.779 -1.257 2.143 1.00 44.22 O ATOM 5 CB ARG K 75 1.045 -2.492 0.991 1.00 46.88 C ATOM 6 CG ARG K 75 0.759 -1.285 0.109 1.00 57.01 C ATOM 7 CD ARG K 75 -0.722 -0.981 -0.005 1.00 64.03 C ATOM 8 NE ARG K 75 -0.939 0.301 -0.673 1.00 70.73 N ATOM 9 CZ ARG K 75 -0.576 1.482 -0.173 1.00 75.39 C ATOM 10 NH1 ARG K 75 0.025 1.563 1.009 1.00 75.51 N ATOM 11 NH2 ARG K 75 -0.798 2.594 -0.862 1.00 77.70 N TER ATOM 1 OE1 GLU 3 561 2.565 -3.602 -1.919 1.00 35.57 O TER ENDMDL How can i select the 1 OE1 GLU atom in each the model? Any hint... Thanks... ;) -- Yasser Almeida Hernández, BSc Center of Molecular Inmunology (CIM) Nanobiology Group P.O.Box 16040, Havana, Cuba Phone: (537) 214-3178 almeida(a)cim.sld.cu ---------------------------------------------------------------- Correo FENHI

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64-bit Windows version of chimera available
by Greg Couch 10 Aug '10

10 Aug '10

For users with larger datasets, we now have a 64-bit Windows version of chimera available in the daily builds section on the chimera download page, <http://www.cgl.ucsf.edu/chimera/download.html#daily>. While we believe it is bug-for-bug compatible with the other daily builds, please try it out and let us know if you have any problems. - Greg

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Re: [Chimera-users] Ramachandran Plots
by Conrad Huang 10 Aug '10

10 Aug '10

Actually, you can now bring up a Ramachandran plot via the user interface in the Chimera daily build (http://www.cgl.ucsf.edu/chimera/download.html#daily) If you pop up the Model Panel (Favorites -> Model Panel), there should be a "Ramachandran plot..." button that displays a plot for each selected model. This is still an early implementation, so please send us bug reports and suggestions. Conrad On 8/9/2010 5:53 PM, Daniel Gurnon wrote: > Conrad, This script isn't working for me- I get the following error: > > Traceback (most recent call last): > File "C:\ProgramData\Chimera\ram3.py.txt", line 2, in <module> > from Plotdialog import PlotDialog > ImportError: No module named Plotdialog > > > Can you tell me how to make it work? > Thanks > Dan > > > On Mon, Jun 7, 2010 at 1:55 PM, Conrad Huang <conrad(a)cgl.ucsf.edu > <mailto:conrad@cgl.ucsf.edu>> wrote: > > It's been on our list for a while now. In the mean time, try out > this script. It generates a Ramachandran chart for the first open > molecule. > > Conrad > > > On 6/3/10 8:55 AM, James Nettles wrote: > > Does Chimera do Ramachandran Plots and I'm missing something > obvious? > > I like doing just about everything else in Chimera :-) > > Thanks, > > Jim _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > _______________________________________________ > Chimera-users mailing list > Chimera-users(a)cgl.ucsf.edu <mailto:Chimera-users@cgl.ucsf.edu> > http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users > > > > > -- > ____________________________ > > Daniel Gurnon, Ph. D. > Assistant Professor of Chemistry > DePauw University > Greencastle, IN 46135 > > p: 765-658-6279 > e: danielgurnon(a)depauw.edu <mailto:danielgurnon@depauw.edu>

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Fitting with constrained motion
by Tom Goddard 06 Aug '10

06 Aug '10

Hi Julio The Chimera fitting code does a full 3-degree-of-freedom rotational search. It cannot search fewer rotational degrees of freedom. It would be nice to adapt the code to be able to consider only rotations about an axis. The needed changes would be in the FitMap Chimera module not the fitnogui.py script. Optimizing using only two rotational degrees of freedom that are Euler angles seems like a bizarre case and we are not likely to ever handle that. Please post future questions to the chimera-users mailing list so others can answer and read the answers. Tom > Hi Tom, > > Sorry to bother you again. Is there a way fix one of the Euler angles > for the fitting? Since we have a small theta, we would like to fix > psi=0, and optimize on phi and theta only, plus the translations. I'm > using the fitnogui script. > > Many thanks, > Julio > > > On Jul 28, 2010, at 5:13 PM, Tom Goddard wrote: > >> >> Hi Julio, >> >> I guess you are using the fitnogui.py script. >> >> >> http://plato.cgl.ucsf.edu/trac/chimera/attachment/wiki/Scripts/fitnogui.py >> >> The parameters are right near the top -- ijk_step_size_min is the one >> you're interested in. >> >> The initial contour level is set as described in the documentation: >> >> http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/volumeviewer/volum… >> >> The "volume" command can set the contour level: >> >> volume #0 level 27.6 >> >> Tom >> >>> Hi Tom, >>> >>> Thanks again. Editing the line of code would be perfect for us, >>> since we are calling Chimera from our program with the "nogui" >>> option. Could you point me the place where I need to change that 0.01? >>> >>> What happens with the contour level when I'm calling Chimera in that >>> way (nogui)? Can I similarly set it somewhere in the code? Or with >>> an option in the command line? >>> >>> Best, >>> Julio >>> >>> >>>

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UCSF Chimera Visual Identity
by Jessen Vernon Bredeson 06 Aug '10

06 Aug '10

To whom this may concern, I downloaded the UCSF Chimera 1.4.1 update for Mac OS X and noticed that the Chimera symbol had a grey outline around it, likely due to multiple alpha channels in rendering the image into .ICNS format, so I recomposed the image in higher quality and it is attached below. Also below is an accompanying symbol for MS Windows format (.ICO). These icons are free of charge, keep up the good work. Jessen Bredeson Fourth-Year Genetics, Genomics & Development Molecular and Cellular Biology University of California, Berkeley

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model panel: add/edit note
by Dougherty, Matthew T 03 Aug '10

03 Aug '10

Is there a command to be able to modify notes on the model panel? If not, it would a useful addition when creating a command file to load in & color datasets.

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Small molecules and antechamber
by Jon Rumbley 02 Aug '10

02 Aug '10

I have several small organic molecules constructed in ChemDraw and converted in Chem3D to .mol2 files. I can open them in Chimera but cannot seem to add charges to. I was simply using the add charge menu commands and AM1-BCC and assuming the structures would be read as nonstandard but antechamber reports an error with residue ****. The error log has no real indication of what the trouble might be. Are there additional steps I must take before assigning charges? The structures already have hydrogens added. An example .mol2 file is below: @<TRIPOS>MOLECULE **** 44 45 1 0 0 SMALL USER_CHARGES @<TRIPOS>ATOM 1 C -2.8306 2.5311 -0.9622 C.2 1 **** 0.0000 2 C -2.8728 1.1718 -1.0363 C.2 1 **** 0.0000 3 C -4.0552 0.3840 -0.9622 C.1 1 **** 0.0000 4 C -1.6082 0.4134 -1.1450 C.2 1 **** 0.0000 5 N -5.0052 -0.2769 -0.8917 N.1 1 **** 0.0000 6 O -1.8883 -0.9222 -1.2800 O.3 1 **** 0.0000 7 O -0.4722 0.8459 -1.1451 O.2 1 **** 0.0000 8 C -0.8034 -1.8901 -1.1282 C.3 1 **** 0.0000 9 C -0.3965 -1.8485 0.3585 C.2 1 **** 0.0000 10 C -1.4383 -3.2075 -1.5077 C.3 1 **** 0.0000 11 N 0.6925 -2.6041 0.6991 N.am 1 **** 0.0000 12 O -1.0062 -1.1536 1.1745 O.2 1 **** 0.0000 13 C 1.2426 -2.6055 2.0833 C.3 1 **** 0.0000 14 C 2.4273 -3.5343 2.1380 C.ar 1 **** 0.0000 15 C -3.9592 3.4353 -0.8741 C.ar 1 **** 0.0000 16 C -3.7802 4.6664 -0.1923 C.ar 1 **** 0.0000 17 C -4.8234 5.5702 -0.0757 C.ar 1 **** 0.0000 18 C -6.0611 5.2454 -0.6673 C.ar 1 **** 0.0000 19 C -6.2633 4.0447 -1.3692 C.ar 1 **** 0.0000 20 C -5.2063 3.1490 -1.4690 C.ar 1 **** 0.0000 21 O -7.0408 6.1768 -0.5154 O.3 1 **** 0.0000 22 C 3.5525 -3.2801 1.3388 C.ar 1 **** 0.0000 23 C 4.6333 -4.1642 1.3545 C.ar 1 **** 0.0000 24 C 4.6017 -5.2952 2.1768 C.ar 1 **** 0.0000 25 C 3.4888 -5.5395 2.9865 C.ar 1 **** 0.0000 26 C 2.3994 -4.6635 2.9668 C.ar 1 **** 0.0000 27 H -1.8332 3.0176 -0.9495 H 1 **** 0.0000 28 H 0.0351 -1.5845 -1.7993 H 1 **** 0.0000 29 H -0.6942 -4.0150 -1.5686 H 1 **** 0.0000 30 H -1.9272 -3.1457 -2.4932 H 1 **** 0.0000 31 H -2.2150 -3.5214 -0.7935 H 1 **** 0.0000 32 H 1.1669 -3.2048 0.0167 H 1 **** 0.0000 33 H 1.5395 -1.5662 2.3712 H 1 **** 0.0000 34 H 0.4439 -2.9024 2.8058 H 1 **** 0.0000 35 H -2.8085 4.9012 0.2576 H 1 **** 0.0000 36 H -4.7042 6.5169 0.4530 H 1 **** 0.0000 37 H -7.2285 3.8279 -1.8322 H 1 **** 0.0000 38 H -5.3406 2.2282 -2.0442 H 1 **** 0.0000 39 H -7.9024 5.8992 -0.9622 H 1 **** 0.0000 40 H 3.5844 -2.3950 0.7014 H 1 **** 0.0000 41 H 5.5045 -3.9710 0.7250 H 1 **** 0.0000 42 H 5.4465 -5.9867 2.1870 H 1 **** 0.0000 43 H 3.4659 -6.4183 3.6333 H 1 **** 0.0000 44 H 1.5299 -4.8643 3.5946 H 1 **** 0.0000 @<TRIPOS>BOND 1 1 2 2 2 1 15 1 3 1 27 1 4 2 3 1 5 2 4 1 6 3 5 3 7 4 6 1 8 4 7 2 9 6 8 1 10 8 9 1 11 8 10 1 12 8 28 1 13 9 11 1 14 9 12 2 15 10 29 1 16 10 30 1 17 10 31 1 18 11 13 1 19 11 32 1 20 13 14 1 21 13 33 1 22 13 34 1 23 14 22 2 24 14 26 1 25 15 16 2 26 15 20 1 27 16 17 1 28 16 35 1 29 17 18 2 30 17 36 1 31 18 19 1 32 18 21 1 33 19 20 2 34 19 37 1 35 20 38 1 36 21 39 1 37 22 23 1 38 22 40 1 39 23 24 2 40 23 41 1 41 24 25 1 42 24 42 1 43 25 26 2 44 25 43 1 45 26 44 1 Thanks for any help you can provide. Dr. Jon N. Rumbley Assistant Professor Dept. of Pharmacy Practice and Pharmaceutical Sciences University of Minnesota-Duluth 127 LSci 1110 Kirby Dr. Duluth, MN 55812 Phone: 218-726-6047 email: jrumbley(a)d.umn.edu

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model panel: color patch
by Dougherty, Matthew T 31 Jul '10

31 Jul '10

using a command or python file, how do I set the color patch on the model panel?

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Fwd: Visualizing inertia axes as arrows
by Eric Pettersen 31 Jul '10

31 Jul '10

Hi Miguel, Thanks for the corrections! I just fired that one off without testing it. I thought there might be an error or two. I'm glad you find it useful after fixing it. --Eric Begin forwarded message: > From: Miguel Ortiz Lombardía <miguel.ortiz-lombardia(a)afmb.univ-mrs.fr> > Date: July 31, 2010 1:39:33 AM PDT > To: Eric Pettersen <pett(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] Visualizing inertia axes as arrows > > Hi Eric, > > Thanks for this useful script! > > I think I found two errors though: >> >> from chimera.selection import currentAtoms, numpyArrayFromAtoms > > should be: > > from chimera.selection import currentAtoms > from chimera import numpyArrayFromAtoms > > and: > >> for val, vec in zip(vals, vecs): >> bildString += ".arrow %g %g %g %g %g %g .1 .2 .9\n" % ( >> centroid[0], centroid[1], centroid[2], >> centroid[0] + val[0] * vec[0], >> centroid[1] + val[1] * vec[1], >> centroid[2] + val[2] * vec[2]) > > has to be: > > for val, vec in zip(vals, vecs): > bildString += ".arrow %g %g %g %g %g %g .5 1. .9\n" % (centroid[0], > centroid[1], centroid[2], centroid[0] + val * scale * vec[0], > centroid[1] + val * scale * vec[1], centroid[2] + val * scale * > vec[2]) > > (you can ignore the scale thing, that's simply a 50/max(vals) > correction > so the longest axis is 50 A) > > Best, > > > -- > Miguel > > Architecture et Fonction des Macromolécules Biologiques (UMR6098) > CNRS, Universités d'Aix-Marseille I & II > 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 > > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. >

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Visualizing inertia axes as arrows
by Jozef Lewandowski 30 Jul '10

30 Jul '10

Hi everybody, Lately, I have been using "measure inertia" command a lot. For my purposes I needed to visualize the inertia axes as arrows instead of the default ellipsoid. I used the vectors from the reply log to write BILD files defining the arrows for the inertia axes. Is there an easy way to script just that? Or differently, is there an easy way to visualize as arrows inertia axes for peptide planes in a protein? Any tips would be appreciated. Thanks, Józef

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Re: [Chimera-users] about transformation matrix
by Tom Goddard 28 Jul '10

28 Jul '10

Hi Julio, I guess you are using the fitnogui.py script. http://plato.cgl.ucsf.edu/trac/chimera/attachment/wiki/Scripts/fitnogui.py The parameters are right near the top -- ijk_step_size_min is the one you're interested in. The initial contour level is set as described in the documentation: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/volumeviewer/volum… The "volume" command can set the contour level: volume #0 level 27.6 Tom > Hi Tom, > > Thanks again. Editing the line of code would be perfect for us, since we are calling Chimera from our program with the "nogui" option. Could you point me the place where I need to change that 0.01? > > What happens with the contour level when I'm calling Chimera in that way (nogui)? Can I similarly set it somewhere in the code? Or with an option in the command line? > > Best, > Julio > > > > Hi Julio, > > The details of the fitting algorithm are given in the User's Guide. > > > http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/fitmaps/fitmaps.ht… > > You should definitely read that if you want the best understanding. But > the brief answers to your questions are that the convergence criteria > looks for optimization steps of less than 0.01 grid index to decide > convergence. The user interface does not allow you to change the 0.01 > grid index criteria -- it could be done by editing a line of Python. > The default settings do mask using the contour level of the fit map as > an outer boundary. So that level is important. > > Tom > > >

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Camera parameters
by Tom Goddard 27 Jul '10

27 Jul '10

Hi Matt, The Chimera camera always points along the negative z-axis. The positions of the models are moved/rotated to get different view-points. Do you mean you want camera location (x,y,z) and horizontal angular field of view to the edges of the window (for perspective projection)? I know how to get at these using Python code, but I'm not sure if any Chimera commands report those values. Also I don't know if that info makes its way into X3D or VRML exported from Chimera. Greg Couch would know these answers. He is at SIGGRAPH this week. A quite gruesome way to get the parameters is to find them in the Chimera session file. grep formattedPositions mysession.py formattedPositions = {'p2': (0.3954088241213373, 18.749999499320985, (14.059999585151672, 7.399999618530273, 8.628906249999993), (36.02048479676247, -18.762672296762467), 8.62890625, {(0, 0): ((13.338430482851305, 2.7738552720503122, 6.309792459458727), (0.3889244976446376, 0.8937166155966246, 0.22362545950400858, 33.757570197325826))}, {(0, 0, 'Volume'): (False, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, False, 5.0)}, 4, (29.312384727061698, 10.919780805124898, 8.628906249999993), False), 'p1': (1.0, 18.749999499320985, (14.059999585151672, 7.399999618530273, 8.62890625), (36.02048479676247, -18.762672296762467), 8.62890625, {(0, 0): ((-1.913954659058722, -0.7459259145443079, 6.309792459458727), (0.3889244976446376, 0.8937166155966246, 0.22362545950400858, 33.757570197325826))}, {(0, 0, 'Volume'): (False, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, False, 5.0)}, 4, (14.059999585151669, 7.399999618530277, 8.628906249999993), False)} This is pretty messy and the values depend on which Chimera version saved the file. The values are defined by Python code chimera/share/Midas/__init__.py in the _savePosition() routine: return ( viewer.scaleFactor, viewer.viewSize, cam.center, cam.nearFar, cam.focal, xforms, clips, om.cofrMethod, cofr, viewer.clipping ) If you want a Python script to simply dump the camera positions for all savepos positions I can provide that. Tom > Hi Tom, > > I am creating a workaround for my graphics problem. What I have done in the past is to create a VRML file from Chimera export, extract the openGL camera parameters using a text editor, start up Amira, using TCL I would recreate the same camera view within Amira. At this point I could splice animation clips made by Chimera& Amira using Final Cut Pro. > > It has been a while since I have done this. I am now looking at the exported VRML files and they are lacking the camera info. > > Is there a command I can use to get the camera parameters for the savepos keyframes? > > thanks, Matt > >

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coordinate transformation
by Dougherty, Matthew T 27 Jul '10

27 Jul '10

I was trying to locate details on maxtrix, coordinate transformations & scenegraph, relative to camera transformations.

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about transformation matrix
by Kovacs, Julio A 27 Jul '10

27 Jul '10

Hi, I am doing fitting of two maps and am getting different values of the transformation parameters: the ones given in the window where I specify the options (these seem to be correct), and those given by using the command "matrixget" --- these give a very large translation vector, and moreover, I don't see any relation between that vector and the correct translation. Also, could you tell me what is the order used in Chimera: rotation, then translation? or translation, then rotation? Thank you very much. Julio Kovacs

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Problem
by Reza Heidari 27 Jul '10

27 Jul '10

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Nvidia 3D Vision
by "Christoph Höglinger" 27 Jul '10

27 Jul '10

Dear Chimera developers, I just bought the Nvidia 3D Vision Kit, because i was interested in the 3D Visualisation of it. First I tried it with the latest drivers from Nvidia's Homepage. (Quadro Driver Version: 258.49 & 3Dvision 258.49 ). I changed the Settings in the NV Control Panel (for Stereo output). Sequential Stereo worked fine in an other 3D Application. But when i change the view settings in chimera (sequential Stereo) i get that error: (After The Error MSG ist Quits and displays the Exit Code 3) Runtime Error! Program: C:\Program Files\Chimera\bin\pythonw.exe This application has requested the Runtime to terminate it in an unusual way. Please contact the application's support team for more information. Then i was looking for hints to solve that problem i found following article. http://plato.cgl.ucsf.edu/pipermail/chimera-users/2010-May/005173.html There you mentioned that its probably a problem with the "new" drivers (197.XX). So I installed the driver that had been recommended by you. (Quadro Drv. 191.87 + 3D Vision 191.00). The Problem was that this 3D Vision driver won't support my LCD, its an Acer GD245HQ). I have installing it "manually" it won't activate the shutter glasses when Sequential Stereo is switched "on" in chimera (Shutter doesnt even work in games or any other Application) That means that the 3D-Vision driver is to blame. 197.03 Will recognize my LCD, but that won't work with chimera. Tried also QDRO 191.87 & 3DVision 258.49 (but theres no way to run the 3DVision Setup) Have you got an idea on how to fix that Problem? That would be really great! This is my System Configuration: Intel Pentium E5200 @ 3.5GHz PNY Quadro FX 570 4GB Ram Windows 7 64 Bit Acer GD245HQ Thank you so much for your help! Best regards, Christoph -- GMX.at - Österreichs FreeMail-Dienst mit über 2 Mio Mitgliedern E-Mail, SMS & mehr! Kostenlos: http://portal.gmx.net/de/go/atfreemail

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Directly representing ellipsoids
by Thomas Ouldridge 26 Jul '10

26 Jul '10

Hi, I'm afraid I'm not a crystallographer/protein simulator, and so this question might seem quite naive. I run coarse-grained simulations, and I would like to represent the objects as ellipses in chimera. I have the position (which I am able to use) and the orientation that I would like my ellipses to take, encoded as a matrix relative to (x,y,z) cartesian coordinates. This matrix gives me the principal axes and radii of the ellipse. As I understand, Chimera is designed to display a "Thermal ellipsoid" - I would like this ellipsoid to have the axes and radii given by my matrix. However, it seems that the input (via pdb format files) is interpreted as an "anisotropic temperature factor", and I can't find a way to convert my matrix into the anisotropic temperature factor (I tried some papers online but they seemed to be talking in terms of transformations between lab frame and crystallographic frames, but I cannot see how that applies - what is my crystallographic frame?). In short, is there a way to convert my matrix into the "anisotropic temperature factor" representation so that Chimera can read it and convert it back? I did try just plugging in the matrix elements to the PDB file but got some weird ellipsoids out. Any help would be gratefully appreciated, Tom

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Transparency doesn't look right
by Tom Goddard 26 Jul '10

26 Jul '10

Hi Mitalee This is a Chimera limitation. Two or transparent models will not be shown correctly. Transparency works correctly only when at most one model is transparent. You have the volume data displayed in "solid" style which is a kind of transparent rendering, and you have a surface model which is transparent. How defective the transparency looks depends on the order the models were opened in Chimera (or maybe it depends on which has higher model id number, don't recall). In any case, both orders look seriously wrong. If you reverse the order of opening your two models I think your surface will remain totally invisible until it becomes 0% transparent when it will suddenly appear. This limitation is a rather fundamental design problem in Chimera. Chimera draws the models one at a time. A model that is drawn after another model can only appear in front of the first model. Chimera first draws all opaque models, then draws all transparent models. If you look at the termite gut video I made http://www.cgl.ucsf.edu/chimera/animations/movies/termitegut.mov where surfaces fade in you'll see at the start of the fade in, a black blob suddenly appears representing the object. This is the same bad behavior you see in your case, but your surface is white (the background color) and is in front of the volume data making it look especially bad. This problem has arisen many times in, especially in movie making where transparency is used to fade objects in and out. I have an idea for a solution although it is not yet implemented. But we just hired Daren Weber to work on animation improvements in Chimera and perhaps he can try this. The idea is to enhance the movie command to add a "crossfade" option. You would display the volume, then use a command like "movie crossfade 25" then show the opaque surface. The command would take the image right before the command was issued and the next image and linearly blend them over 25 frames. This would be useful for many fade scenarios. It is limited in that it won't be able to have models moving and a fade occurring at the same time since that is not simply a linearly blending of two images. I'll see if Darren is interested in trying to add this if you are interested. If you do not want to wait for this, another option is to record your movie without the fade -- just have the surface suddenly appear. Then drop the movie into an video editing program like Final Cut and add the crossfade with that software. Tom > Hi Tom, > > I was using the surft command, trying to make a segment appear inside of a > cmap file. Basically, I have a cmap file open and visible, and I want to > show the segmented cell appear slowly. My problem is that when I set the > transparency of the segmented cell to 100 (i.e. surft 100 #0), it doesn't > exactly become transparent, or what I thought would be transparent. When I > enter this command, it makes the entire image transparent at that point > (so the shape of the segmented cell is preserved and matches the > background. I've attached an image of what I got as a result. Is there a > way to make preserve the cmap image and just make the segmented cell > overlay onto it without completely "removing" the section where the > segmented cell will appear? > > Thanks, > Mitalee

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Question about match
by Ibrahim Moustafa 26 Jul '10

26 Jul '10

Dear Chimera developers, I have a question related to the ³match² command. I wanted to align 4 related proteins and I used the default in the match menu. The alignment is fine; but I have a question about the output in the reply log. In the log it says: ³evaluating superpositions across all 439 fully populated columns in the final alignment² Then the pair-wise RMSD between the different pairs (range from 0.7 1.6 A) are given. What is meant by 439 fully populated columns? Does it mean 439 C-alpha atoms for those amino acids in the fully occupied aligned columns? I¹m asking because I want to report these values of RMSD and I want to be more specific and state the number of atoms over which the RMSD value is being reported. P.S. The proteins vary in their length (461,462,460 and 470). Thanks for your reply in advance, Ibrahim

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protonated carboxyl group
by Elaine Meng 26 Jul '10

26 Jul '10

> right now I'm getting stuck on things like adding hydrogens (e.g. I would like a -COOH and not -COO group) Hi, We may make some changes to make this easier in the future, but for now here is the procedure: (a) change the atom type of the oxygen to be protonated to O3. This could be done by Ctrl-clicking to select that oxygen and then using the command: setattr a idatmType O3 sel (b) add hydrogens with command "addh" or the AddH tool (c) if this is in a "standard residue" (amino acid ASP or GLU) and you are also going to assign charges in Chimera, you will also need to adjust the names of the atoms so they will receive the correct Amber partial charge values. If the residue is ASP, you will need to make sure that the sidechain oxygen without the hydrogen is named OD1, the one with the hydrogen is named OD2, and the hydrogen itself is named HD2. If GLU, it is analogous except the names contain E instead of D. Show atom labels for that residue to see the current names (e.g. to show atom labels for residue 9 in chain A, use command: lab :9.a). To rename an atom, you could select it and use a command something like: setattr a name OD1 sel Once the names are correct, charge assignment will give you the correct Amber values for residue ASH (protonated ASP) or GLH (protonated GLU). I hope this helps, ELaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

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map normalization; ccp4 file saving
by Jean-Paul Armache 26 Jul '10

26 Jul '10

hello, i would like to pose two questions: 1. is there a way of adjusting one map so that it's adjusting to the levels of another map? i believe it should be achievable with "vop" command, but i am not sure whether the vop scale is the appropriate thing to use. 2. would it be possible to save the output map as a ccp4 map? currently you're permitting mrc saving, which is not that very much different from ccp4, so i was wondering if it was possible to add this feature. the difference is large enough so that coot does not allow for map loading of mrc files. best regards, jean-paul

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