- Chimera-users - RBVI Mailing Lists

Re: [Chimera-users] PDB-file trajectories
by Eric Pettersen 16 Jul '04

16 Jul '04

I have PDB-file trajectory support working in Movie now. It's only in our internal development version, but I could make a custom snapshot release for anyone who wants to use it immediately. Otherwise, it will be in the next regular release, which will probably be in a month or two. Eric Pettersen UCSF Computer Graphics Lab pett(a)cgl.ucsf.edu http://www.cgl.ucsf.edu > On Thursday, January 8, 2004, at 06:52 AM, amutha ramaswamy wrote: > >> It is possible to make movies with PDB structurers in chimera. this >> would really be helpfull in visualing the conformatinal changes. I >> know chimera has the option for movie with trajectory files. but i >> wish to kow the option with PDB files only. > > Hi Amutha, > I assume you're talking about the situation where you have one PDB > file for each "frame" of a trajectory (or a multi-MODEL PDB file of > the trajectory), rather than a starting and ending PDB file that you > want to "morph" between. Either way, unfortunately, we don't currently > support what you want. However, now that you have pointed out the > usefulness for plain-PDB support in Movie, I can probably add it in > the not-too-distant future. But given my other priorities (including > support for attribute coloring that you mentioned earlier!) the > "not-too-distant future" might still be a couple of months. I'll send > mail when there is at least a preliminary version available.

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How to send files to Chimera
by Thomas Goddard 02 Jul '04

02 Jul '04

Hi Sandeep, To open files in an already running Chimera from your program you can use the chimera --send option. For example, chimera --send myfile.mrc You need to tell Chimera to accept "web data" for this to work. You do this using Chimera menu entry Favorites/Preferences, category Web Data, set "Accept web data" to true. Press the Save button if you want this setting to apply to all future Chimera sessions (saved in ~/.chimera/preferences). If you don't set this preference, the --send command-line option will just start another copy of Chimera. This is described in the Chimera manual where command-line options are described: http://www.cgl.ucsf.edu/chimera/1.1951/docs/UsersGuide/options.html You can do fancier things, like send Python code (*.py files) or Chimera commands (*.cmd or *.com files) to Chimera to show your data in a certain way. You would still use the --send option to send the Python file. These remote control features were added to Chimera so that a web browser link can cause commands and files to be sent to Chimera and this is described in the Chimera manual: http://www.cgl.ucsf.edu/chimera/1.1951/docs/ContributedSoftware/webdata/chi… The hard part here is that volume data display options like threshold levels do not have simple Chimera commands to set them. Instead you have to dig around in the VolumeViewer Python code (in the share directory) in order to see what Python functions set these things. This is not easy to figure out. I can help you if you have specific questions about the Python functions for volume data display. Tom > Date: Fri, 2 Jul 2004 10:01:40 -0600 > From: Sandeep N Seshadri <sandeep(a)nmsu.edu> > To: Thomas Goddard <goddard(a)cgl.ucsf.edu> > Subject: Re: [Chimera-users] Re: [chimera-dev] regd error when opening a .mrc file > > Hi Tom, > sorry for being very confusing . i am trying to open up files generated from my > program . as of now all i do is chimera test1.mrc > > and next time i generate another file i would open it as chimera test2.mrc > > so it would open a new chimera window and show the next .mrc file . what i would > like to do is when i open the second file test2.mrc i would like to see it open > in the already opened chimera window for test1.mrc. > > do you think i can do this ? Please let me know > > Sandeep Seshadri

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[Chimera-users] Re: [chimera-dev] regd error when opening a .mrc file
by Thomas Goddard 01 Jul '04

01 Jul '04

Hi Sandeep, This error indicates that the mrc file data values are all zero. The error occured when making the histogram that is shown in the Volume Viewer dialog, when it was trying to scale it to fit the width of the dialog. Of course, our code should not generate an error in this case. I will fix it for the next release. If you will be opening mrc files that may be all zero you can change chimera/share/VolumeViewer/histogram.py line 26 hscale = float(cheight) / max_height to if max_height == 0: hscale = 1 else: hscale = float(cheight) / max_height Then you will not get any error and the histogram will display correctly. Thanks for pointing out this problem. I am not familiar with pdb2mrc so I do not know why it is generating a volume consisting of all zeros. Tom > Date: Wed, 30 Jun 2004 21:33:12 -0600 > From: Sandeep N Seshadri <sandeep(a)nmsu.edu> > To: chimera-dev(a)cgl.ucsf.edu > Subject: [chimera-dev] regd error when opening a .mrc file > > i am getting the following error when i try to open a .mrc file . i generated a > .pdb file and use a pdb2mrc to generate a .mrc file . i tried opening the .pdb > file it works fine but when i try to open the .mrc file it gives the error. > > if anyone has any idea on why this error occurs please let me know > > thanks > sandeep > > > Error while processing test-helix.mrc: > ZeroDivisionError: float division > (see reply log for Python traceback info) > Traceback (most recent call last): > File "/home/sandeep/chimera/share/__main__.py", line 56, in ? > value = chimeraInit.init(sys.argv) > File "/home/sandeep/chimera/share/chimeraInit.py", line 275, in init > prefixableType=1) > File "/home/sandeep/chimera/share/chimera/__init__.py", line 886, in open > models = func(filename, *args, **kw) > File "/home/sandeep/chimera/share/VolumeViewer/ChimeraExtension.py", line 30, > in open_cb > d.add_data_sets([g]) > File "/home/sandeep/chimera/share/VolumeViewer/__init__.py", line 175, in > add_data_sets > self.redisplay_cb() > File "/home/sandeep/chimera/share/VolumeViewer/__init__.py", line 459, in > redisplay_cb > self.show_using_dialog_settings(self.focus_region) > File "/home/sandeep/chimera/share/VolumeViewer/__init__.py", line 380, in > show_using_dialog_settings > tp.update_histograms(data_region) > File "/home/sandeep/chimera/share/VolumeViewer/__init__.py", line 1142, in > update_histograms > cw.update_histogram(data_region, read_matrix, self.dialog.message) > File "/home/sandeep/chimera/share/VolumeViewer/__init__.py", line 1465, in > update_histogram > h.show_data(Numeric.log(s.counts + 1)) > File "/home/sandeep/chimera/share/VolumeViewer/histogram.py", line 26, in > show_data > hscale = float(cheight) / max_height > ZeroDivisionError: float division

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Is it possible to undo an action?
by Lesheng Kong 30 Jun '04

30 Jun '04

Hi, Is it possible to undo an action in Chimera? I notice that some actions in Chimera can be undid, such as "undo selection" or "undo move". Can every action be undid in Chimera? For example, I colored a selection zone in a different color. But I want to undo this action and recover each atom's previous color. Thank you very much! With best regards, Lesheng

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Re: Chimera questions.
by Thomas Goddard 30 Jun '04

30 Jun '04

Hi Matt, Support for DCD trajectories is in our current Chimera development version, but is not in the most recent release, Chimera 1.1951. It is described in the development version of the Chimera manual: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/movie/movie.html If you like, I can give you the new Python code for DCD trajectories. I have not yet tested whether it will work in Chimera 1951, but I can test it. Otherwise, you can get it in our next release which is at least a few months away. To reposition a PDB model using Python code see the Programmer FAQ: http://www.cgl.ucsf.edu/chimera/docs/ProgrammersGuide/faq.html#q4 Tom > Date: Wed, 30 Jun 2004 16:53:00 +0000 > From: Matthew Baker <mlbaker(a)gmail.com> > To: goddard(a)cgl.ucsf.edu > Subject: Chimera questions. > > Tom, > > Two quick questions: > 1. Is there a reader/display for DCD or netCDF trajectory files in > Chimera? I see that you can read AMBER trajectory files in the > Molecular Dynamics module. > > 2. How do you update a PDB file loaded into Chimera? I have a PDB file > and I want to apply a transformation to it and have the updated > coordinates applied in the viewer. > > Thanks, > > Matt

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Filled in/triangulated nucleotide base ring planes
by Pattanayek, Sabuj 28 Jun '04

28 Jun '04

Hi, I was wondering if I missed this feature in Chimera somewhere...a way to fill in nucleotide base rings/planes, this is what I mean: http://linegli.mc.vanderbilt.edu/~sabuj/1GQU_ribbons.png (using ribbons v3.2) http://linegli.mc.vanderbilt.edu/~sabuj/1GQU_vmd.png (using vmd 1.8.2) If you've ever used Ribbons you know it's a real pain to setup. I actually ended up using Chimera's selection methods to create separate pdb files for inputs into Ribbon's scripts, and it doesn't do multi-colored surfaces/transparency very well. VMD as you can see is filling in the ribose sugars (which I don't want) and is failing to fill in some of the bases. I tried recompiling it's code with some modifications but failed due to some header problems. Anyways I was wondering if this feature might be added, if it already isn't there, with the ability to choose colors for the base rings, or attribute certain colors to groups of bases, etc. Thanks, Sabuj

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Nice postscript output from chimera.
by J B Procter 26 Jun '04

26 Jun '04

Does anyone know of a way of generating postscript from chimera via a vector rendering of the structure, rather than simply embedding the rendered image ? What would be even more fun is if one could generate a molscript diagram from a chimera view. j.

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Re: Save options
by Eric Pettersen 24 Jun '04

24 Jun '04

On Jun 24, 2004, at 2:30 PM, Karl N. Kirschner wrote: > Hi, > We are looking at chimera to use in our department here at Hamilton. > I am currently evaluating it and I was wondering is there a way to save > a structure under a different format other than filename.py (ie PDB)? > From your website it appears that one should be able to do this. We > are > using the chimera-1.1951-linux.exe and chimera-1.1917-linux_x86_64.exe > versions of the program. Maybe it is a bug - or maybe I am not just > seeing something. > > Thanks, > Karl Hi Karl, You can write out structures in PDB format either using the "write PDB" button of the model panel (Favorites..Model Panel in the menus), or by using the "write" command in the command line ("help write" will provide details of using the write command). Both of these methods save the entirety of the models specified, displayed or not. To save parts of models, one can either delete the unwanted portions (Actions..Atoms/Bonds..delete in the menus or using the "delete" command), or (on UNIX-based systems) use the pdbrun command to output only the displayed portions ("help pdbrun" for details). Please feel free to ask about any other things that may not be obvious -- it helps us to refine the usability of Chimera's interface. I should note that usage-style questions like these should probably go to the chimera-users mailing list rather than chimera-bugs though. Thanks for giving Chimera a try! Eric Pettersen UCSF Computer Graphics Lab

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[Chimera-users] Chimera 1.1951 on OSX 10.3.4 fails to do much at all...
by Grant Jacobs 20 Jun '04

20 Jun '04

re: Chimera 1.1951 on OSX 10.3.4 fails to do much at all... I'm a first time user obviously! :-) Trying to open Side View or any of the Tools:Viewing Preferences fails. Many commands via the command interface likewise fail, e.g. surface #0 (no module msms), (no module webrowser). AFAICS from the error messages, the errors appear to be either Python modules missing or Tcl/TK errors. My download is the correct size. Q: Does Chimera require a Tcl/TK installation? - which doesn't show these up and they aren't hidden in one of the sbin's (I'm assuming that they are named tcl and tk - I've never had to work with them directly myself). If so is this tested on start up? There appears to be nothing about this in the docs AFAICS. The OSX installation instructions only say to drag the app. to the disk, nothing about other requirements. So naturally that's all I've done so far! If it does require more stuff, would someone be so kind as to tell me exactly what and where to get it? Two suggestions: It'd be good to have a simple test of what modules are present to "verify" an installation. (e.g. Tools:test:modules) It'd be good to have a test of the presence of Tcl/TK & let the user know it its not around. Grant E.g. of traceback: ImportError: No module named Lighting.controller (see reply log for Python traceback info) Traceback (most recent call last): File "/Applications/Science/Chimera-1.1951.app/Contents/Resources/share/__main__.py", line 56, in ? File "/private/automount/usr/local/src/staff/chimera-build/Darwin-X11/install/Chimera.app/Contents/Resources/share/chimeraInit.py", line 301, in init File "tkgui.py", line 2891, in eventLoop File "/usr/local/src/staff/chimera-build/Darwin-X11/foreign/Python-2.3.2/lib/python2.3/lib-tk/Tkinter.py", line 965, in mainloop File "/private/automount/usr/local/src/staff/chimera-build/Darwin-X11/install/Chimera.app/Contents/Resources/lib/python2.3/site-packages/Pmw/Pmw_1_2/lib/PmwBase.py", line 1751, in __call__ File "/private/automount/usr/local/src/staff/chimera-build/Darwin-X11/install/Chimera.app/Contents/Resources/lib/python2.3/site-packages/Pmw/Pmw_1_2/lib/PmwBase.py", line 1814, in _reporterror File "/private/automount/usr/local/src/staff/chimera-build/Darwin-X11/install/Chimera.app/Contents/Resources/lib/python2.3/site-packages/Pmw/Pmw_1_2/lib/PmwBase.py", line 1377, in displayerror File "/private/automount/usr/local/src/staff/chimera-build/Darwin-X11/install/Chimera.app/Contents/Resources/lib/python2.3/site-packages/Pmw/Pmw_1_2/lib/PmwBase.py", line 1747, in __call__ File "base.py", line 434, in activate File "base.py", line 80, in menuActivate File "ChimeraExtension.py", line 20, in activate File "base.py", line 102, in module ImportError: No module named Lighting.controller AttributeError: ViewerDialog instance has no attribute 'nb' (see reply log for Python traceback info) Traceback (most recent call last): File "/Applications/Science/Chimera-1.1951.app/Contents/Resources/share/__main__.py", line 56, in ? File "/private/automount/usr/local/src/staff/chimera-build/Darwin-X11/install/Chimera.app/Contents/Resources/share/chimeraInit.py", line 301, in init File "tkgui.py", line 2891, in eventLoop File "/usr/local/src/staff/chimera-build/Darwin-X11/foreign/Python-2.3.2/lib/python2.3/lib-tk/Tkinter.py", line 965, in mainloop File "/private/automount/usr/local/src/staff/chimera-build/Darwin-X11/install/Chimera.app/Contents/Resources/lib/python2.3/site-packages/Pmw/Pmw_1_2/lib/PmwBase.py", line 1751, in __call__ File "/private/automount/usr/local/src/staff/chimera-build/Darwin-X11/install/Chimera.app/Contents/Resources/lib/python2.3/site-packages/Pmw/Pmw_1_2/lib/PmwBase.py", line 1814, in _reporterror File "/private/automount/usr/local/src/staff/chimera-build/Darwin-X11/install/Chimera.app/Contents/Resources/lib/python2.3/site-packages/Pmw/Pmw_1_2/lib/PmwBase.py", line 1377, in displayerror File "/private/automount/usr/local/src/staff/chimera-build/Darwin-X11/install/Chimera.app/Contents/Resources/lib/python2.3/site-packages/Pmw/Pmw_1_2/lib/PmwBase.py", line 1747, in __call__ File "base.py", line 495, in activate File "base.py", line 80, in menuActivate File "StdTools.py", line 81, in activate File "StdTools.py", line 206, in raiseViewingTab AttributeError: ViewerDialog instance has no attribute 'nb' -- ------------------------------------------------------------------- Grant Jacobs Ph.D. BioinfoTools ph. +64 3 478 0095 (office, after 10am) PO Box 6129, or +64 25 601 5917 (mobile) Dunedin, gjacobs(a)bioinfotools.com NEW ZEALAND. Bioinformatics tools: deriving knowledge from biological data Bioinformatics tools - software development - consulting - training Check out the website for more details: http://www.bioinfotools.com The information contained in this mail message is confidential and may be legally privileged. Readers of this message who are not the intended recipient are hereby notified that any use, dissemination, distribution or reproduction of this message is prohibited. If you have received this message in error please notify the sender immed- iately and destroy the original message. This applies also to any attached documents.

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Re: chimera questions
by Thomas Goddard 11 Jun '04

11 Jun '04

Hi Wen, There is not a Chimera command to print the transformation of one model relative to another. But you can get it with some Python code. Below is some Python code to add two keyboard shortcuts that print the transform of model 0 relative to model 1 or model 1 relative to model 0. The model numbers are shown in the Model Panel dialog (Tools/Inspectors or Favorites menu), 0 being the first model you opened. To use the keyboard shortcuts copy the Python code below to a file, say accel.py. Show the accelerator dialog, Tools/Keyboard/Accelerator List, and enter the path to the accelerator file and press Load. Also click the "Accelerators on" switch. After loading two models you can type x0 or x1 in the Chimera graphics window and it will print out the transform to the Chimera reply log (Favorites/Reply Log). The accelerator file is remembered so you only need to do this setup once. To have the accelerators be on whenever you start Chimera, set Accelerators On to "auto start" in Favorites/Preferences/Category Tools. The transformation matrix is a 3 by 4 matrix. The first 3 columns give the rotation, and the 4th column is a translation. The rotation is applied first, then the translation. Tom def print_transform(model_id_1, model_id_2): '''Print transformation matrix of model 1 relative to model 2.''' import chimera m1 = chimera.openModels.list(id = model_id_1)[0] # returns a list m2 = chimera.openModels.list(id = model_id_2)[0] xf1 = m1.openState.xform xf2 = m2.openState.xform xf2.invert() xf1.multiply(xf2) print xf1 def register_accelerators(): from Accelerators import standard_accelerators, add_accelerator standard_accelerators.register_accelerators() add_accelerator('x0', 'Print model 0 transform relative to model 1', lambda: print_transform(0,1)) add_accelerator('x1', 'Print model 1 transform relative to model 0', lambda: print_transform(1,0))

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