Re: [PyMOL] 3D Stereo Problem

2010-01-20 Thread Jesper Lykkegaard Karlsen
Hi Deepangi,

 1. OS: Windows 7

 2. Monitor:Samsung Syncmaster 2233RZ 22in 3D Gaming LCD

 3. Card: EVGA GeForce 9800 GTX+ 512MB PCIe w/Dual Link DVI

 4. Glasses: NVIDIA 3D Vision Glasses
   
Wrong graphics card: 
http://www.nvidia.com/object/quadro_pro_graphics_boards.html

/Jesper


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Re: [PyMOL] 3D Stereo Problem

2010-01-20 Thread Marius Retegan
On Wed, Jan 20, 2010 at 9:35 AM, Jesper Lykkegaard Karlsen 
je...@bioxray.au.dk wrote:

 Hi Deepangi,

  1. OS: Windows 7
 
  2. Monitor:Samsung Syncmaster 2233RZ 22in 3D Gaming LCD
 
  3. Card: EVGA GeForce 9800 GTX+ 512MB PCIe w/Dual Link DVI
 
  4. Glasses: NVIDIA 3D Vision Glasses
 
 Wrong graphics card:
 http://www.nvidia.com/object/quadro_pro_graphics_boards.html

 No according to this
http://www.nvidia.com/object/3D_Vision_Requirements.html and an old post
from the list http://bit.ly/61Lwbn.


 /Jesper



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Re: [PyMOL] 3D Stereo Problem

2010-01-20 Thread Jesper Lykkegaard Karlsen
Hi Marius

Marius Retegan wrote:
 No according to this 
 http://www.nvidia.com/object/3D_Vision_Requirements.html and an old 
 post from the list http://bit.ly/61Lwbn.

I thought this question was about getting pymol to run in 3D on win7. 
Not get your directX games to run in 3D.

Pymol run OpenGL in a window and requires quad buffered stereo capable 
graphic cards (quadro and FireGL) to show 3D. Since this example is 
through Nvidia's 3D vision a quadro card is a MUST.

/Jesper


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Re: [PyMOL] New Feature Ideas

2010-01-20 Thread Simon Kolstoe
Hi Jason,

I think the number one feature I would like to see is eMovie  
incorporated into the standard build of PyMOL. The built in movie  
making facilities in PyMOL may be powerful but the scripting is a bit  
beyond those of us biologists who use computers especially if one is  
trying to make longer and more involved movies. eMovie is a really  
nice and easy to understand interface that is only spoiled by how  
buggy it is (especially on a Mac where it seems to disagree violently  
with the video card/chips).

Secondly, more and more academic structural biologists use Macs - at  
the recent British Crystallographic Association winter meeting ten out  
of twelve speakers used Macs. If Mac support is decreased it will stop  
being used by academics.

Finally, although I understand the reasons for PyMOL being sold to  
Schrodinger, I have to admit I was disappointed as in the past I have  
found Schrodinger singularly unhelpful in making their software  
available free(ish) to academics. I really really hope that all the  
great stuff in PyMOL isn't stolen for other applications whilst PyMOL  
itself is left to wither away.

Simon


On 20 Jan 2010, at 04:26, Jason Vertrees wrote:

 PyMOLers,

 We need to move forward on PyMOL development, so I'm collecting ideas
 from all our users on what they most want in future versions of PyMOL.
 We already have a page on the PyMOL wiki for this
 (http://pymolwiki.org/index.php/Ideas) from 2008/2009.  We can discuss
 the ideas here and on the wiki; this list is more for two-way
 communication and the wiki for one-way.  If you have a specific
 request for an enhancement you can also email it directly to
 h...@schrodinger.com; please put PyMOL in the subject so I can get
 them easily.  Each request submitted will be considered for
 implementation.

 Last, you're particularly passionate about your feature request, email
 me directly and we can chat about it via phone/skype.

 Thanks,

 -- Jason

 -- 
 Jason Vertrees, PhD
 PyMOL Product Manager
 Schrodinger, LLC

 (e) jason.vertr...@schrodinger.com
 (o) +1 (603) 374-7120

 --
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 the
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 Conference
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 issues through
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 companies.
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Re: [PyMOL] Feature Requests/Ideas (Sean Law)

2010-01-20 Thread Georg Steinkellner
Hi!

1) Ever since I have used the ray function in PyMOL i ran into problems 
creating the right resolution/size of the ray trace images for 
posters/papers. I know its just a matter of x/y pixel settings, but 
every time i had to look it up again. However i wrote a little script 
embedded in the BNI-Tools plugin, where one easily can set the size and 
resolution of the ray trace image. Of course it would be nice to have 
VG, but maybe it is a meantime solution.
Load the BNI-Tools install it as plug-in and get to Plugin--BNI PyMOLl 
Tools --Create -- ray --set  and input the width-size in millimetre 
(mm) and the resolution (in dpi) you want to have. (or you can select a 
pre-set)

3) I have no solution for MD trajectories but BNI-Tools can also be used 
to import multiple pdb files (like snapshots)  into the same object 
using different states. (The object is named like the first read in) 
Maybe it is useful to you.
BNI PyMOLl Tools -- Load Files -- Multiple Files into states

There is currently no user guide for BNI-Tools but most of the BNI-Tools 
commands act on the (sele) selection. If you want to give BNI-Tools a 
try  download it from
http://sourceforge.net/projects/bni-tools/
and experiment with it. Its not a completely bug-free version, so any 
bug-reports and suggestions are welcome.

Regards,
Georg





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Re: [PyMOL] get translation / rotation matrix from super

2010-01-20 Thread Jason Vertrees
Matthias,

Good thinking.  Nice workaround.

-- Jason

On Wed, Jan 20, 2010 at 2:54 AM, Matthias Haffke
matze_haf...@hotmail.com wrote:
 Thanks for your help Jason and David!

 I'll have a look at your suggestions, although I solved my problem in a
 different way. I just copied the coordinates of the important symmetry mates
 into the pdb file containing the original molecule of protein B (and set up
 a new chain for each of the sym mates). Superimposing protein B (the chain
 containing the original molecule) on protein A moves all desired sym mates
 according to the movement of the original molecule.
 Anyway, getting the translation / rotation matrix is much more convenient
 than copying all the coordinates... :-)

 Thanks once again!

 Matthias

 Date: Tue, 19 Jan 2010 07:02:44 -0800
 From: dwash59_2...@yahoo.com
 Subject: Re: [PyMOL] get translation / rotation matrix from super
 To: matze_haf...@hotmail.com; pymol-users@lists.sourceforge.net

 Matthias Haffke said:
  Is there a way to extract the translation / rotation matrix out of the
  super command or can I use another command to align both,
  protein B and A and to apply the function on every symmetry mate?

 In addition the commands mentioned by Jason, you can look at matrix_copy
 http://www.pymolwiki.org/index.php/Matrix_copy

 You would align protein B to A, then matrix_copy protein_b, symmetry_mates

 Note, the second argument can have a wild card, so you only need to call
 the command once to move all of them if they all have a common prefix or the
 such.

 -David




 
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 Throughout its 18-year history, RSA Conference consistently attracts the
 world's best and brightest in the field, creating opportunities for
 Conference
 attendees to learn about information security's most important issues
 through
 interactions with peers, luminaries and emerging and established companies.
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-- 
Jason Vertrees, PhD
PyMOL Product Manager
Schrodinger, LLC

(e) jason.vertr...@schrodinger.com
(o) +1 (603) 374-7120

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[PyMOL] Getting information fron selected objects

2010-01-20 Thread Phil Payne Local
I am writing a Pymol plugin, in which I need to extract, manipulate, and
replace the coordinates of selected atoms.  Are there examples out there
I could use as a prototype?

For starters, what command(s) do I use to get the name strings of
residues that I've selected with mouse clicks.  I would like to assign
these to a variable.   

Then the same question applies to coordinates.  How do I assign the
values of atomic coordinates to a list variable in my plug_in script?


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[PyMOL] New Feature Ideas

2010-01-20 Thread Adrian Schreyer
Hi Jason,

here are two minor improvements:

1) set pdb_mirror option to be able to use a European (EBI) mirror for
example. The RCSB mirror is rather slow from Europe.
2) uppercase support for fetch_path; currently only lowercase file
names are loaded.

Something more challenging:

3) Export scenes as webGL.This is a bit more ambitious to be honest
but the benefits could be huge. A couple of problems could be solved
at once, such as integration into web pages or documents, mobile
devices, etc. without any plugins or Java stuff.

Adrian

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Re: [PyMOL] New Feature Ideas

2010-01-20 Thread David Hall
- Original Message 

 From: Adrian Schreyer ams...@cam.ac.uk
 To: jason.vertr...@schrodinger.com; PyMOL-users@lists.sourceforge.net
 Sent: Wed, January 20, 2010 10:00:03 AM
 Subject: [PyMOL]  New Feature Ideas

 Something more challenging:
 
 3) Export scenes as webGL.This is a bit more ambitious to be honest
 but the benefits could be huge. A couple of problems could be solved
 at once, such as integration into web pages or documents, mobile
 devices, etc. without any plugins or Java stuff.
 
 Adrian

+1000
People really need to jump on the bandwagon of getting rid of Java plugins.  I 
wish the pdb het atom pages would get rid of JMol for 3D viewing of molecules 
and hop onto twirlymol.

Just as a question, what version of OpenGL does pymol rely on?  WebGL is based 
around OpenGL ES 2.0 which is based around OpenGL 2.0.  I assume pymol doesn't 
use OpenGL 3.0, since its not even in OS X right now.  This area is something 
I'm hugely ignorant of though.

-David


  

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Re: [PyMOL] New Feature Ideas

2010-01-20 Thread Roger Rowlett




Two items come to mind:

1. A Powerpoint plugin for live Pymol viewing in presentations.
2. A simpler method of doing structure morphs in Pymol. Intelligent
morphing is incredibly powerful for visualizing protein conformational
changes based on "endpoint" protein structures, or just
evaluating/understanding the differences between point mutations of
proteins.

I think both of these were on the radar screen for Pymol feature
enhancement at some point in the recent past.

Cheers.

On 1/19/2010 11:26 PM, Jason Vertrees wrote:

  PyMOLers,

We need to move forward on PyMOL development, so I'm collecting ideas
from all our users on what they most want in future versions of PyMOL.
 We already have a page on the PyMOL wiki for this
(http://pymolwiki.org/index.php/Ideas) from 2008/2009.  We can discuss
the ideas here and on the wiki; this list is more for two-way
communication and the wiki for one-way.  If you have a specific
request for an enhancement you can also email it directly to
h...@schrodinger.com; please put "PyMOL" in the subject so I can get
them easily.  Each request submitted will be considered for
implementation.

Last, you're particularly passionate about your feature request, email
me directly and we can chat about it via phone/skype.

Thanks,

-- Jason

  

-- 

Roger S. Rowlett
Professor
Department of Chemistry
Colgate University
13 Oak Drive
Hamilton, NY 13346

tel: (315)-228-7245
ofc: (315)-228-7395
fax: (315)-228-7935
email: rrowl...@colgate.edu





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Re: [PyMOL] new ideas

2010-01-20 Thread Maia Cherney

Hi Jason

I need such features. I open two different pdbs and I want to manually 
move one structure relative to another. I want to dock one structure 
into another or superpose 2 structures manually. Is it possible?

Or I want to move a fragment of the molecule relative to the rest of the 
molecule.
Is it possible?


Maia


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Re: [PyMOL] Getting information fron selected objects

2010-01-20 Thread Jason Vertrees
Phil,

The answers to your questions lie in the iterate, iterate_state,
alter, and alter_state commands.  The PyMOLWiki has extensive
documentation on these commands
(http://pymolwiki.org/index.php/Iterate).  Once you select something
with the mouse you can get information using iterate/alter.

# make mouse selection; the (sele) selection is created
# create a copy selection called myCopy
select myCopy, (sele)

# count atoms in myCopy
print cmd.count_atoms(myCopy)

# see what atom IDs are in the selection
iterate myCopy, print ID

Hope this helps,

-- Jason

On Tue, Jan 19, 2010 at 2:00 PM, Phil Payne Local
ppa...@maxwell.compbio.ucsf.edu wrote:
 I am writing a Pymol plugin, in which I need to extract, manipulate, and
 replace the coordinates of selected atoms.  Are there examples out there
 I could use as a prototype?

 For starters, what command(s) do I use to get the name strings of
 residues that I've selected with mouse clicks.  I would like to assign
 these to a variable.

 Then the same question applies to coordinates.  How do I assign the
 values of atomic coordinates to a list variable in my plug_in script?


 --
 Throughout its 18-year history, RSA Conference consistently attracts the
 world's best and brightest in the field, creating opportunities for Conference
 attendees to learn about information security's most important issues through
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-- 
Jason Vertrees, PhD
PyMOL Product Manager
Schrodinger, LLC

(e) jason.vertr...@schrodinger.com
(o) +1 (603) 374-7120

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Re: [PyMOL] launching pymol from a script

2010-01-20 Thread Alan
Hi there,

Please, did someone check that? It would be very appreciated.

Thanks
Alan

On Mon, Jan 4, 2010 at 16:49, Alan alanwil...@gmail.com wrote:

 Hi there,

 I use both pymol via Fink (on MBP 10.6.2) all in 64 bits and MacPymol 1.2r3
 (licensed to PDBe).

 Both work fine but I tried
 http://pymolwiki.org/index.php/Launching_From_a_Script

 with

 1) export PYTHONPATH=/Applications/MacPyMOL.app/pymol/modules

 2) export PYTHONPATH=/sw/lib/pymol-py26/modules

 and running 'launch_pymol.sh' script that contains:

 #!/usr/bin/env python
  # Tell PyMOL we don't want any GUI features.import 
 __mainmain__.pymol_argv = [ 'pymol', '-Gi' ]
  # Importing the PyMOL module will create the window.
  import pymol
  # Call the function below before using any PyMOL modules.

 pymol.finish_launching()
  from pymol import cmdcmd.stereo('walleye')cmd.set('stereo_shift', 
 0.23)cmd.set('stereo_angle', 1.0)


 and I got for:

 1) amadeus[2027]:~/TMP% ./pymol.sh
 Traceback (most recent call last):
   File ./pymol.sh, line 9, in module
  import pymol
   File /Applications/MacPyMOL.app/pymol/modules/pymol/__init__.py, line
 472, in module
 import _cmd
 ImportError: No module named _cmd

 2) amadeus[2029]:~/TMP% ./pymol.sh
 Xlib:  extension XFree86-VidModeExtension missing on display
 /tmp/launch-35V4Bz/:0.
 freeglut (pymol): XF86VidModeGetViewPort failed
 Xlib:  extension XFree86-VidModeExtension missing on display
 /tmp/launch-35V4Bz/:0.
 freeglut (pymol): XF86VidModeGetModeLine failed
 freeglut (pymol): failed to change screen settings
  PyMOL(TM) Molecular Graphics System, Version 1.2r3pre.
  Copyright (C) 2009 by DeLano Scientific LLC.
  All Rights Reserved.

 Created by Warren L. DeLano, Ph.D.

 PyMOL is user-supported open-source software.  Although some versions
 are freely available, PyMOL is not in the public domain.

 If PyMOL is helpful in your work or study, then please volunteer
 support for our ongoing efforts to create open and affordable
 scientific
 software by purchasing a PyMOL Maintenance and/or Support subscription.

 More information can be found at http://www.pymol.org;.

 Enter help for a list of commands.
 Enter help command-name for information on a specific command.

  Hit ESC anytime to toggle between text and graphics.

 [1]25649 segmentation fault  ./pymol.sh

 Would someone know what else I can try to do?

 Many thanks in advance,

 Alan
 --
 Alan Wilter Sousa da Silva, D.Sc.
 PDBe group, PiMS project http://www.pims-lims.org/
 EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
 +44 (0)1223 492 583 (office)




-- 
Alan Wilter Sousa da Silva, D.Sc.
PDBe group, PiMS project http://www.pims-lims.org/
EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
+44 (0)1223 492 583 (office)
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Re: [PyMOL] Feature Requests/Ideas (Sean Law)

2010-01-20 Thread Jason Vertrees
Georg,

Thanks for the reply.  My comments are below.


 1) Ever since I have used the ray function in PyMOL i ran into problems
 creating the right resolution/size of the ray trace images for
 posters/papers. I know its just a matter of x/y pixel settings, but
 every time i had to look it up again. However i wrote a little script
 embedded in the BNI-Tools plugin, where one easily can set the size and
 resolution of the ray trace image. Of course it would be nice to have
 VG, but maybe it is a meantime solution.
 Load the BNI-Tools install it as plug-in and get to Plugin--BNI PyMOLl
 Tools --Create -- ray --set  and input the width-size in millimetre
 (mm) and the resolution (in dpi) you want to have. (or you can select a
 pre-set)

So you'd like to see something like:

ray 10cm, 20cm, dpi=300?
ray 2.5in, 5in, dpi=300?


 3) I have no solution for MD trajectories but BNI-Tools can also be used
 to import multiple pdb files (like snapshots)  into the same object
 using different states. (The object is named like the first read in)
 Maybe it is useful to you.
 BNI PyMOLl Tools -- Load Files -- Multiple Files into states

This is easily achieved using a mixture of Python and the PyMOL API.
Let's assume you have a 100 files in a directory, all trajectory
snapshots.  To load all 100 objects into one PyMOL object, just do:

import glob
for x in glob.glob(yourDirectoryName/*.pdb): cmd.load(x, myMultiStateObject)

PyMOL know that if you load more than one structure into the same
object name, to make it a multistate object.

-- Jason

-- 
Jason Vertrees, PhD
PyMOL Product Manager
Schrodinger, LLC

(e) jason.vertr...@schrodinger.com
(o) +1 (603) 374-7120

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Re: [PyMOL] New Feature Ideas

2010-01-20 Thread Jason Vertrees
Adrian,

My comments follow.

 1) set pdb_mirror option to be able to use a European (EBI) mirror for
 example. The RCSB mirror is rather slow from Europe.

This is a good idea; allowing people to set their own server.


 2) uppercase support for fetch_path; currently only lowercase file
 names are loaded.

Do you mean the PDB ids are all lower case or the fetch_paths
themselves?  One caveat for paths is the cross-platform inconsistency
in path naming: Windows and some Apple systems are case insensitive.


 Something more challenging:

 3) Export scenes as webGL.This is a bit more ambitious to be honest
 but the benefits could be huge. A couple of problems could be solved
 at once, such as integration into web pages or documents, mobile
 devices, etc. without any plugins or Java stuff.

Interesting.

-- Jason


-- 
Jason Vertrees, PhD
PyMOL Product Manager
Schrodinger, LLC

(e) jason.vertr...@schrodinger.com
(o) +1 (603) 374-7120

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Re: [PyMOL] Feature Requests/Ideas (Sean Law)

2010-01-20 Thread Tsjerk Wassenaar
Hi,

 ray 10cm, 20cm, dpi=300?
 ray 2.5in, 5in, dpi=300?

I'd slightly modify that to read:

ray 10,10,units=cm,resolution=300

where units can be pixels (default), cm, inches, meters, yards, lightyears...

Cheers,

Tsjerk


-- 
Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
Neuropharmacologist

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Re: [PyMOL] New Feature Ideas

2010-01-20 Thread Jason Vertrees
Roger,

Both of these features are available to PyMOL subscribers already.
You can get AxPyMOL which has the ActiveX plugin for PowerPoint.
There is no need to tab out of your presentation.  Also in the
incentive version is RigiMOL the molecular morpher.  We could
probably clean up the interface for this, as currently you have to be
able to do simple Python programming.

Warren went through alot of work to realize these two features, which
is why he charged for them.  Once I rebuild the AxPyMOL builds you can
test out the demo version.  If you have an immediate need for AxPyMOL,
please contact me directly and I might be able to push out that Eval
build more quickly.

Thanks,

-- Jason


On Wed, Jan 20, 2010 at 11:08 AM, Roger Rowlett rrowl...@colgate.edu wrote:
 Two items come to mind:

 1. A Powerpoint plugin for live Pymol viewing in presentations.
 2. A simpler method of doing structure morphs in Pymol. Intelligent morphing
 is incredibly powerful for visualizing protein conformational changes based
 on endpoint protein structures, or just evaluating/understanding the
 differences between point mutations of proteins.

 I think both of these were on the radar screen for Pymol feature enhancement
 at some point in the recent past.

 Cheers.

 On 1/19/2010 11:26 PM, Jason Vertrees wrote:

 PyMOLers,

 We need to move forward on PyMOL development, so I'm collecting ideas
 from all our users on what they most want in future versions of PyMOL.
  We already have a page on the PyMOL wiki for this
 (http://pymolwiki.org/index.php/Ideas) from 2008/2009.  We can discuss
 the ideas here and on the wiki; this list is more for two-way
 communication and the wiki for one-way.  If you have a specific
 request for an enhancement you can also email it directly to
 h...@schrodinger.com; please put PyMOL in the subject so I can get
 them easily.  Each request submitted will be considered for
 implementation.

 Last, you're particularly passionate about your feature request, email
 me directly and we can chat about it via phone/skype.

 Thanks,

 -- Jason



 --
 
 Roger S. Rowlett
 Professor
 Department of Chemistry
 Colgate University
 13 Oak Drive
 Hamilton, NY 13346

 tel: (315)-228-7245
 ofc: (315)-228-7395
 fax: (315)-228-7935
 email: rrowl...@colgate.edu

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Schrodinger, LLC

(e) jason.vertr...@schrodinger.com
(o) +1 (603) 374-7120

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[PyMOL] PyMOL on the Mac

2010-01-20 Thread Jason Vertrees
PyMOLers,

I just want to quickly reiterate: PyMOL will still be supported on the
Mac--no need to worry.  Even though other Schrodinger software doesn't
run on the Mac, PyMOL will.

MacPyMOL will live on.

Best,

-- Jason

-- 
Jason Vertrees, PhD
PyMOL Product Manager
Schrodinger, LLC

(e) jason.vertr...@schrodinger.com
(o) +1 (603) 374-7120

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Re: [PyMOL] Feature Requests/Ideas (Sean Law)

2010-01-20 Thread Michael Lerner
Several more votes for one of these from lots of people in my lab.

On Wed, Jan 20, 2010 at 3:54 PM, Tsjerk Wassenaar tsje...@gmail.com wrote:

 Hi,

  ray 10cm, 20cm, dpi=300?
  ray 2.5in, 5in, dpi=300?

 I'd slightly modify that to read:

 ray 10,10,units=cm,resolution=300

 where units can be pixels (default), cm, inches, meters, yards,
 lightyears...

 Cheers,

 Tsjerk


 --
 Tsjerk A. Wassenaar, Ph.D.

 Computational Chemist
 Medicinal Chemist
 Neuropharmacologist


 --
 Throughout its 18-year history, RSA Conference consistently attracts the
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 Conference
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Re: [PyMOL] Feature Requests/Ideas (Sean Law)

2010-01-20 Thread David Hall
That seems like a modification that makes it less flexible.  Now I can't do:

ray 2.5in, 20cm, dpi=300

Don't ask me why I might want to use two different units, I just don't see a 
reason to make it so I cannot.  I'm frequently surprised by my desires.

And resolution is inconsistent with the png function, and less precise.  I 
don't know what units I have with the resolution argument.  One of my high 
ranking complaints about pymol has been certain inconsistencies in the api, so 
that's actually what I care about more.  (Maybe I should write those up, but 
fixing these things is always hard because backwards compatibility kind of 
matters).

Also, it would be nice to have this in the png function as well.

As for units, I thought it would be nice to read the file used by the units 
unix type function (located at /usr/share/units.dat on my linux machine, 
/usr/share/misc/units.lib).  Maybe ship with and support the mac/bsd one since 
that should be friendly with the pymol license and check for the system one at 
runtime.  That way, if new units are ever invented, we get some 
(semi-)automatic support.

-David



- Original Message 
 From: Tsjerk Wassenaar tsje...@gmail.com
 To: Jason Vertrees jason.vertr...@schrodinger.com
 Cc: Georg Steinkellner georg.steinkell...@uni-graz.at; 
 pymol-users@lists.sourceforge.net
 Sent: Wed, January 20, 2010 3:54:25 PM
 Subject: Re: [PyMOL] Feature Requests/Ideas (Sean Law)
 
 Hi,
 
  ray 10cm, 20cm, dpi=300?
  ray 2.5in, 5in, dpi=300?
 
 I'd slightly modify that to read:
 
 ray 10,10,units=cm,resolution=300
 
 where units can be pixels (default), cm, inches, meters, yards, lightyears...
 
 Cheers,
 
 Tsjerk
 
 
 -- 
 Tsjerk A. Wassenaar, Ph.D.
 
 Computational Chemist
 Medicinal Chemist
 Neuropharmacologist
 
 --
 Throughout its 18-year history, RSA Conference consistently attracts the
 world's best and brightest in the field, creating opportunities for Conference
 attendees to learn about information security's most important issues through
 interactions with peers, luminaries and emerging and established companies.
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Re: [PyMOL] New Feature Ideas

2010-01-20 Thread David Hall
1) I would love it if the PDB Loader Service Plugin would clean up what it left 
in /tmp on pymol exit.  I have a feeling this might be complicated though.  I 
just have a bad memory when I first entered this world and I had pymol open and 
I was trying to load a pdb and the plugin just would not work.  The previous 
graduate student using the system had previously loaded the same pdb using the 
plugin and the file had written in /tmp and the PDB Loader would therefore not 
get me the file.  When you're just starting a rotation in a new lab, that type 
of problem can scar you as you have to explain why it took you half an hour to 
open a pdb in pymol... 

An alternative solution is to check for the filename before trying to write 
there.  And be like Firefox and just name them 1ACB-1.pdb when 1ACB.pdb can't 
be written to.

2) This might be out of your range as it is a plug in written by the community, 
but DynoPlot could become something really cool with a little love and care.  
My big problem right now is that you are only able to create a plot with a 
single selection.  I teach a lab once a year where we have the students use 
dynoplot to make ramachandran plots of the helices, then they have to restart 
pymol before they can select the beta sheets and make a ramachandran plot of 
them as well.  As we all know, losing a pymol session can be a painful 
experience.  Having to restart is also rough.

3) A more extensive undo/redo system.  It would be nice to be able to undo 
anything.  And then redo it.  I'm talking fetch 2no8; split_states, realizing 
there's 60 models and just doing undo and having a single model again.  Or I 
accidentally change my view, I can go back.  I don't know what level of 
granularity it should be, but something would be good.  Again, losing that 
perfect view or such can be painful.

-David





- Original Message 
 From: Jason Vertrees jason.vertr...@schrodinger.com
 To: pymol-users@lists.sourceforge.net
 Sent: Tue, January 19, 2010 11:26:39 PM
 Subject: [PyMOL] New Feature Ideas
 
 PyMOLers,
 
 We need to move forward on PyMOL development, so I'm collecting ideas
 from all our users on what they most want in future versions of PyMOL.
 We already have a page on the PyMOL wiki for this
 (http://pymolwiki.org/index.php/Ideas) from 2008/2009.  We can discuss
 the ideas here and on the wiki; this list is more for two-way
 communication and the wiki for one-way.  If you have a specific
 request for an enhancement you can also email it directly to
 h...@schrodinger.com; please put PyMOL in the subject so I can get
 them easily.  Each request submitted will be considered for
 implementation.
 
 Last, you're particularly passionate about your feature request, email
 me directly and we can chat about it via phone/skype.
 
 Thanks,
 
 -- Jason
 
 -- 
 Jason Vertrees, PhD
 PyMOL Product Manager
 Schrodinger, LLC
 
 (e) jason.vertr...@schrodinger.com
 (o) +1 (603) 374-7120
 
 --
 Throughout its 18-year history, RSA Conference consistently attracts the
 world's best and brightest in the field, creating opportunities for Conference
 attendees to learn about information security's most important issues through
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Re: [PyMOL] new ideas

2010-01-20 Thread Maia Cherney
Thanks,

But I could not find the download site for FreeMol.

Could somebody send me a link to FreeMol?

Maia

Jason Vertrees wrote:
 Maia,

 You can already move structures independently.  If you install
 PyMOL+FreeMOL you can have access to the MMFF-enabled PyMOL that will
 allow you to do small molecule cleanup and editing.

 Try putting your mouse into Editing Mode and moving atoms around.
 It's not hard.  Check this out:
 http://pymolwiki.org/index.php/Molecular_Sculpting for some help.

 Regards,

 -- Jason


 On Wed, Jan 20, 2010 at 11:52 AM, Maia Cherney ch...@ualberta.ca wrote:
   
 Hi Jason

 I need such features. I open two different pdbs and I want to manually move
 one structure relative to another. I want to dock one structure into another
 or superpose 2 structures manually. Is it possible?

 Or I want to move a fragment of the molecule relative to the rest of the
 molecule.
 Is it possible?


 Maia


 



   

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Re: [PyMOL] New Feature Ideas

2010-01-20 Thread Jason Vertrees
David,

Some good suggestions, but I think too localized to you, specifically.
 My comments follow.

 1) I would love it if the PDB Loader Service Plugin would clean up what it 
 left in /tmp on pymol exit.  I have a feeling this might be complicated 
 though.  I just have a bad memory when I first entered this world and I had 
 pymol open and I was trying to load a pdb and the plugin just would not work. 
  The previous graduate student using the system had previously loaded the 
 same pdb using the plugin and the file had written in /tmp and the PDB Loader 
 would therefore not get me the file.  When you're just starting a rotation in 
 a new lab, that type of problem can scar you as you have to explain why it 
 took you half an hour to open a pdb in pymol...


First time I've heard this request.  PyMOL attempts to cache the data,
so you don't have to keep re-downloading the PDB files.  Also, if
PyMOL crashes or is suddenly killed, there's no way to clean up the
remaining PDBs.  Plus, there could be security issues with removing
files: fetch '/bin/rm -r *' might allow for some kind of evilness.
To be serious about this, many more people need to show interest in
it.


 An alternative solution is to check for the filename before trying to write 
 there.  And be like Firefox and just name them 1ACB-1.pdb when 1ACB.pdb can't 
 be written to.


Maybe this smacks of a different solution altogether: project-based sessions?


 2) This might be out of your range as it is a plug in written by the 
 community, but DynoPlot could become something really cool with a little love 
 and care.  My big problem right now is that you are only able to create a 
 plot with a single selection.  I teach a lab once a year where we have the 
 students use dynoplot to make ramachandran plots of the helices, then they 
 have to restart pymol before they can select the beta sheets and make a 
 ramachandran plot of them as well.  As we all know, losing a pymol session 
 can be a painful experience.  Having to restart is also rough.

You would have to work with the DynoPlot author to improve this.


 3) A more extensive undo/redo system.  It would be nice to be able to undo 
 anything.  And then redo it.  I'm talking fetch 2no8; split_states, 
 realizing there's 60 models and just doing undo and having a single model 
 again.  Or I accidentally change my view, I can go back.  I don't know what 
 level of granularity it should be, but something would be good.  Again, 
 losing that perfect view or such can be painful.

This is a definite must, especially for molecular editing.  In PyMOL,
sadly, this is very hard.  Warren fretted about this for months, and
even started a basic level of undo.  I predict this will be around
after we do some major refactoring--possibly in PyMOL 2.0.  :-)

Thanks for your suggestions.

-- Jason

-- 
Jason Vertrees, PhD
PyMOL Product Manager
Schrodinger, LLC

(e) jason.vertr...@schrodinger.com
(o) +1 (603) 374-7120

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Re: [PyMOL] new ideas

2010-01-20 Thread David Hall
In my incentive build, freemol is present with the following readme:

This is a binary distribution of the FreeMOL Open-Source Compilation.

The FreeMOL project home page can be found at: 

http://bioinformatics.org/freemol

Complete source code for building FreeMOL and its various components
can be browsed via:

http://www.bioinformatics.org/websvn/listing.php?repname=freemol

and fetched via:

svn co svn://bioinformatics.org/svnroot/freemol/trunk

Licensing information can be found in LICENSE.txt

If you have any questions about FreeMOL, please contact:

Warren L. DeLano, Ph.D.
DeLano Scientific LLC 
war...@delsci.com

Thank You!

I don't have any instructions how to incorporate this into building from pymol 
trunk necessarily though.  In the incentive builds, the freemol folder is not 
inside ext or modules or anything, but instead is a top level directory like 
those.  You will have to build the sources of the things that come with it 
(apbs, mengine, mpeg_encode, pdb2pqr).

I think pymol autodetects the presence of freemol based on this grep output on 
the pymol source.

modules/pymol/__init__.py:# auto-detect bundled FREEMOL (if present)
modules/pymol/__init__.py:if not os.environ.has_key(FREEMOL):
modules/pymol/__init__.py:test_path = 
os.path.join(os.environ['PYMOL_PATH'],freemol)
modules/pymol/__init__.py:os.environ['FREEMOL'] = test_path
modules/pymol/__init__.py:# include FREEMOL's libpy in sys.path (if 
present)
modules/pymol/__init__.py:if os.environ.has_key(FREEMOL):
modules/pymol/__init__.py:freemol_libpy = 
os.path.join(os.environ['FREEMOL'],libpy)
modules/pymol/__init__.py:if os.path.isdir(freemol_libpy):
modules/pymol/__init__.py:if freemol_libpy not in sys.path:
modules/pymol/__init__.py:sys.path.append(freemol_libpy)


Hopefully this all helps.

-David



- Original Message 
 From: Maia Cherney ch...@ualberta.ca
 To: Jason Vertrees jason.vertr...@schrodinger.com
 Cc: pymol-users@lists.sourceforge.net
 Sent: Wed, January 20, 2010 9:37:46 PM
 Subject: Re: [PyMOL] new ideas
 
 Thanks,
 
 But I could not find the download site for FreeMol.
 
 Could somebody send me a link to FreeMol?
 
 Maia
 
 Jason Vertrees wrote:
  Maia,
 
  You can already move structures independently.  If you install
  PyMOL+FreeMOL you can have access to the MMFF-enabled PyMOL that will
  allow you to do small molecule cleanup and editing.
 
  Try putting your mouse into Editing Mode and moving atoms around.
  It's not hard.  Check this out:
  http://pymolwiki.org/index.php/Molecular_Sculpting for some help.
 
  Regards,
 
  -- Jason
 
 
  On Wed, Jan 20, 2010 at 11:52 AM, Maia Cherney wrote:
   
  Hi Jason
 
  I need such features. I open two different pdbs and I want to manually move
  one structure relative to another. I want to dock one structure into 
  another
  or superpose 2 structures manually. Is it possible?
 
  Or I want to move a fragment of the molecule relative to the rest of the
  molecule.
  Is it possible?
 
 
  Maia
 
 
 
 
 
 
   
 
 --
 Throughout its 18-year history, RSA Conference consistently attracts the
 world's best and brightest in the field, creating opportunities for Conference
 attendees to learn about information security's most important issues through
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Re: [PyMOL] new ideas

2010-01-20 Thread Jason Vertrees
For the sale of PyMOL, we had to take down FreeMOL temporarily.  I
will put it back up soon.  I think you can still get access to the
code from bioinformatics.org.

I'll update the list when I've posted the FreeMOL code.

Thanks,

-- Jason

On Wed, Jan 20, 2010 at 10:27 PM, David Hall dwash59_2...@yahoo.com wrote:
 In my incentive build, freemol is present with the following readme:

 This is a binary distribution of the FreeMOL Open-Source Compilation.

 The FreeMOL project home page can be found at:

    http://bioinformatics.org/freemol

 Complete source code for building FreeMOL and its various components
 can be browsed via:

    http://www.bioinformatics.org/websvn/listing.php?repname=freemol

 and fetched via:

    svn co svn://bioinformatics.org/svnroot/freemol/trunk

 Licensing information can be found in LICENSE.txt

 If you have any questions about FreeMOL, please contact:

 Warren L. DeLano, Ph.D.
 DeLano Scientific LLC
 war...@delsci.com

 Thank You!

 I don't have any instructions how to incorporate this into building from 
 pymol trunk necessarily though.  In the incentive builds, the freemol folder 
 is not inside ext or modules or anything, but instead is a top level 
 directory like those.  You will have to build the sources of the things that 
 come with it (apbs, mengine, mpeg_encode, pdb2pqr).

 I think pymol autodetects the presence of freemol based on this grep output 
 on the pymol source.

 modules/pymol/__init__.py:        # auto-detect bundled FREEMOL (if present)
 modules/pymol/__init__.py:        if not os.environ.has_key(FREEMOL):
 modules/pymol/__init__.py:            test_path = 
 os.path.join(os.environ['PYMOL_PATH'],freemol)
 modules/pymol/__init__.py:                os.environ['FREEMOL'] = test_path
 modules/pymol/__init__.py:        # include FREEMOL's libpy in sys.path (if 
 present)
 modules/pymol/__init__.py:        if os.environ.has_key(FREEMOL):
 modules/pymol/__init__.py:            freemol_libpy = 
 os.path.join(os.environ['FREEMOL'],libpy)
 modules/pymol/__init__.py:            if os.path.isdir(freemol_libpy):
 modules/pymol/__init__.py:                if freemol_libpy not in sys.path:
 modules/pymol/__init__.py:                    sys.path.append(freemol_libpy)


 Hopefully this all helps.

 -David



 - Original Message 
 From: Maia Cherney ch...@ualberta.ca
 To: Jason Vertrees jason.vertr...@schrodinger.com
 Cc: pymol-users@lists.sourceforge.net
 Sent: Wed, January 20, 2010 9:37:46 PM
 Subject: Re: [PyMOL] new ideas

 Thanks,

 But I could not find the download site for FreeMol.

 Could somebody send me a link to FreeMol?

 Maia

 Jason Vertrees wrote:
  Maia,
 
  You can already move structures independently.  If you install
  PyMOL+FreeMOL you can have access to the MMFF-enabled PyMOL that will
  allow you to do small molecule cleanup and editing.
 
  Try putting your mouse into Editing Mode and moving atoms around.
  It's not hard.  Check this out:
  http://pymolwiki.org/index.php/Molecular_Sculpting for some help.
 
  Regards,
 
  -- Jason
 
 
  On Wed, Jan 20, 2010 at 11:52 AM, Maia Cherney wrote:
 
  Hi Jason
 
  I need such features. I open two different pdbs and I want to manually 
  move
  one structure relative to another. I want to dock one structure into 
  another
  or superpose 2 structures manually. Is it possible?
 
  Or I want to move a fragment of the molecule relative to the rest of the
  molecule.
  Is it possible?
 
 
  Maia
 
 
 
 
 
 
 

 --
 Throughout its 18-year history, RSA Conference consistently attracts the
 world's best and brightest in the field, creating opportunities for 
 Conference
 attendees to learn about information security's most important issues through
 interactions with peers, luminaries and emerging and established companies.
 http://p.sf.net/sfu/rsaconf-dev2dev
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 --
 Throughout its 18-year history, RSA Conference consistently attracts the
 world's best and brightest in the field, creating opportunities for Conference
 attendees to learn about information security's most important issues through
 interactions with peers, luminaries and emerging and established companies.
 http://p.sf.net/sfu/rsaconf-dev2dev
 ___
 PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net)
 Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
 Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net




-- 
Jason Vertrees, PhD
PyMOL Product Manager
Schrodinger, LLC

(e) jason.vertr...@schrodinger.com
(o) +1 (603) 374-7120


[PyMOL] Feature Requests Hint

2010-01-20 Thread Jason Vertrees
PyMOLers,

Just a quick note: if you're on the list and see a feature you like,
please reply to that email with a quick yea vote.  It's even better
if you let us know why you like it.  Silence regarding a feature only
down-weights its perceived importance.

Thanks,

-- Jason

-- 
Jason Vertrees, PhD
PyMOL Product Manager
Schrodinger, LLC

(e) jason.vertr...@schrodinger.com
(o) +1 (603) 374-7120

--
Throughout its 18-year history, RSA Conference consistently attracts the
world's best and brightest in the field, creating opportunities for Conference
attendees to learn about information security's most important issues through
interactions with peers, luminaries and emerging and established companies.
http://p.sf.net/sfu/rsaconf-dev2dev
___
PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net)
Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net