Re: [PyMOL] svn version number is ... ?

2017-10-20 Thread Michael Banck
Hi,

On Fri, Oct 20, 2017 at 11:37:56AM -0700, mathog wrote:
> Pymol 2.0 was recently announced

That announcement was misleading, while the subject indeed said that,
what was actually announced was the proprietary Pymol *incentive* 2.0
release.

The open source 2.0 release is apparently pushed back to early next
year, this was also mentioned in the announcement.


Michael

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[PyMOL] Race condition when running scripts in "stdin" mode

2015-06-23 Thread Michael Banck
Hi,

on Debian, we got a bug report which looks like the bug reported here as
well: http://sourceforge.net/p/pymol/bugs/130/

Unfortunately, there has been no discussion of this bug so far.

There seems to be some race condition for scripts, does anybody a
work-around, and/or fix for this?  Or is this a platform-dependent (or
even Debian/Ubuntu dependent) issue?


Thanks,

Michael

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Re: [PyMOL] PyMOL 1.7.2 on Ubuntu 15.04

2015-06-13 Thread Michael Banck
Hi,

On Sat, Jun 13, 2015 at 09:38:40PM +1000, Brenton Horne wrote:
> set ray_opaque_background, 1
> png Trimethoprim_img0003.png, dpi=500, ray=1, width = 4000, height = 2325
> 
> to render a structure of Trimethoprim I had loaded. While the rendering was
> somewhat better than that generated on 1.7.6, as it wasn't blank, it was
> far from perfect as the output image Trimethoprim_img0003.png was 1146px by
> 668px in size, not the 4000px by 2325px I specified in this script. Anyone
> know of any difference in 1.7.2 that would explain this besides a bug in
> the Deb package available for Ubuntu?

I think it's a bug in Debian, we switched on "prior=1" for batch files
(see https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=560412) which
appears to have been ill-advised.

If I add prior=0 to your script, it duly crashes with an out-of-memory
error while trying to render 4000x2325 here - if I half your output
image, I get a png, but it seems to be empty...


Michael

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[PyMOL] Small patch to fix build with -Werror=format-security

2014-09-14 Thread Michael Banck
Hi,

Debian/Ubuntu are trying to build packages with some hardening flags by
default, and PyMOL fails to build with -Werror=format-security on in one
place:

|contrib/uiuc/plugins/molfile_plugin/src/maeffplugin.cpp: In function
|'int {anonymous}::write_timestep(void*, const molfile_timestep_t*)':
|contrib/uiuc/plugins/molfile_plugin/src/maeffplugin.cpp:1986:31: error:
|format not a string literal and no format arguments
|[-Werror=format-security]
|   fprintf(stderr, e.what());

The attached patch fixes this, does it look right?


Michael
--- pymol/contrib/uiuc/plugins/molfile_plugin/src/maeffplugin.cpp.orig	2014-09-14 16:10:29.326095576 +0200
+++ pymol/contrib/uiuc/plugins/molfile_plugin/src/maeffplugin.cpp	2014-09-14 16:12:35.711799633 +0200
@@ -1983,7 +1983,7 @@
   }
 }
 catch (std::exception &e) {
-  fprintf(stderr, e.what());
+  fprintf(stderr, "Cannot write timestamp to mae file: %s\n", e.what());
   return MOLFILE_ERROR;
 }
 return MOLFILE_SUCCESS;
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[PyMOL] mutagenesis wizard data file loading

2014-01-20 Thread Michael Banck
Hi,

I noticed that the mutagenesis wizard uses PYMOL_PATH/data to locate the
chempy sidechains, however, PYMOL_DATA would be more appropriate if the
data is not installed alongside the pymol modules.

The attached patch fixes this.


Michael
--- ./modules/pymol/wizard/mutagenesis.py.orig	2014-01-20 17:13:54.041469301 +0100
+++ ./modules/pymol/wizard/mutagenesis.py	2014-01-20 17:21:25.203791774 +0100
@@ -52,8 +52,8 @@
 
 self.dep = default_dep
 
-self.ind_library = io.pkl.fromFile(os.environ['PYMOL_PATH']+
-   "/data/chempy/sidechains/sc_bb_ind.pkl")
+self.ind_library = io.pkl.fromFile(os.environ['PYMOL_DATA']+
+   "/chempy/sidechains/sc_bb_ind.pkl")
 self.load_library()
 self.status = 0 # 0 no selection, 1 mutagenizing
 self.bump_check = 1
@@ -217,8 +217,8 @@
 def load_library(self):
 if self.dep == 'dep':
 if not hasattr(self,'dep_library'):
-self.dep_library = io.pkl.fromFile(os.environ['PYMOL_PATH']+
-   "/data/chempy/sidechains/sc_bb_dep.pkl")
+self.dep_library = io.pkl.fromFile(os.environ['PYMOL_DATA']+
+   "/chempy/sidechains/sc_bb_dep.pkl")
 
 def set_mode(self,mode):
 cmd=self.cmd
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Re: [PyMOL] PyMOL v1.7 Released

2014-01-20 Thread Michael Banck
Hi,

On Tue, Jan 14, 2014 at 05:11:51PM -0600, Jason Vertrees wrote:
> We are happy to announce the release of PyMOL v1.7.0.0! 

Congrats!

One thing though: the open-source splash image has not been updated for
1.7 and still says "1.6.x".


Michael

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Re: [PyMOL] PyMOL 1.6 pre-release announcement

2013-03-25 Thread Michael Banck
Hi Stephen,

On Mon, Mar 25, 2013 at 01:33:16PM -0400, Stephen P. Molnar wrote:
> On Sun, 24 Mar 2013 11:02:08 +0100
> Thomas Holder  wrote:
> > The pre-release version of PyMOL 1.6 has been pushed to the open
> > source repository on SourceForge. Besides several minor fixes and
> > improvements, this version should complete the transition to
> > shader-based rendering for all on-screen drawing. For non-integrated
> > chipsets this typically means higher quality and quicker rendering.
> > 
> > Please also note that the URL of the SVN repository changed due to an
> > upgrade of the SourceForge website:
> > 
> >   svn co svn://svn.code.sf.net/p/pymol/code/trunk/pymol
> > 
> > As always, we welcome bug reports and positive feedback.
> > 
> > Cheers,
> > 
> > - The PyMOL Team at Schrödinger
> > 
> 
> I managed to download the source code.  There were a lot of warnings
> during the compilation and I got the following error message:
> 
> usr/include/python2.7 -c layer1/TypeFace.c -o
> build/temp.linux-x86_64-2.7/layer1/TypeFace.o -ffast-math
> -funroll-loops -O3 -fcommon layer1/TypeFace.c:25:22: fatal error:
> ft2build.h: No such file or directory compilation terminated.
> 
> I don't have the faintest idea as to what supplies ft2build.h and would
> appreciate a point in the correct direction.

It's shipped by the libfreetype development package.


Michael

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Re: [PyMOL] PyMOL 1.6 pre-release announcement

2013-03-25 Thread Michael Banck
Hi,

On Sun, Mar 24, 2013 at 11:02:08AM +0100, Thomas Holder wrote:
> The pre-release version of PyMOL 1.6 has been pushed to the open
> source repository on SourceForge. Besides several minor fixes and
> improvements, this version should complete the transition to
> shader-based rendering for all on-screen drawing. For non-integrated
> chipsets this typically means higher quality and quicker rendering.
 
[...]

> As always, we welcome bug reports and positive feedback.

Works fine for me so far, I noticed one thing though: In Wizard -> Demo
-> Sculpting, the protein backbone mostly disappears if I rotate a bond,
I just see the angle and the spheres, while the backbone is almost
invisible.  This does not seem to happen if I rotate around a bond at
the outside of the protein.

In 1.5.0.1, the appearance does not change between dragging atoms and
rotating bonds which made it easier to rotate around bonds.

This is with a Lenovo T400 and internal Intel Graphics.


Michael

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Re: [PyMOL] PyMOL 1.6 pre-release announcement

2013-03-24 Thread Michael Banck
Hi,

On Sun, Mar 24, 2013 at 11:02:08AM +0100, Thomas Holder wrote:
> The pre-release version of PyMOL 1.6 has been pushed to the open
> source repository on SourceForge. Besides several minor fixes and
> improvements, this version should complete the transition to
> shader-based rendering for all on-screen drawing. For non-integrated
> chipsets this typically means higher quality and quicker rendering.
> 
> Please also note that the URL of the SVN repository changed due to an
> upgrade of the SourceForge website:
> 
>   svn co svn://svn.code.sf.net/p/pymol/code/trunk/pymol
> 
> As always, we welcome bug reports and positive feedback.

Great!  Is there some pre-release version number assigned to that
commit, like "1.6.0pre1" or "1.6.0rc1", assuming a final 1.6.0 will
follow at some point?


Best regards,

Michael

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Re: [PyMOL] Intel Video - Please Respond

2012-05-02 Thread Michael Banck
Hi,

On Mon, Apr 09, 2012 at 11:01:35AM -0400, Jason Vertrees wrote:
> The latest commit (3995) should fix this for the Intel card. Try
> pulling the latest (3996) from the open source branch.

That worked splendidly, I am uploading pymol-1.5.0.1 with some
subversion changesets to Debian now.

Are you going to roll/upload a 1.5.0.4 version with those changes?  That
would be great.  Or does the addition of the plugin manager mean
subversion is now en route to 1.6 or 1.5.1?


Many thanks,

Michael

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Re: [PyMOL] Improved Plugin Manager

2012-05-02 Thread Michael Banck
Hi,

On Wed, May 02, 2012 at 09:39:59AM -0400, Jason Vertrees wrote:
> Thanks for this feedback. Since the inception the Script Library on
> the PyMOLWiki the policy is that all deposited scripts are
> open-source: 
> http://pymolwiki.org/index.php/Category_talk:Script_Library#Policy.
> This link is "Policy" from the PyMOLWiki Scripts page.

Awesome! (also about the meta-information in the plugin manager)


Michael

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Re: [PyMOL] Improved Plugin Manager

2012-05-02 Thread Michael Banck
On Mon, Apr 30, 2012 at 01:14:39PM -0400, Jason Vertrees wrote:
> This is just a quick note to let you know that as of revision 3997
> PyMOL has an improved plugin/script manager. This system was written
> by Thomas Holder as part of his PyMOL Open Source Fellowship. Some new
> features include:
>  * install script/plugin from the PyMOLWiki directly
>  * install from a URL
>  * install from a custom path on your file system
>  * setup and install into multiple repositories
>  * scripts/plugins requiring a citation will bring up a dialog telling
> you so (authors, please see the docs for information on how to require
> a citation)
>  * ...and more.

One thing which bugged me about scripts and the pymol wiki is that it
has never been very clear about what license those scripts/plugin were
under (PyMOL license, other open source license, all rights
reserved...).  Maybe this has changed in the meantime (I haven't looked
for a while), but it might be nice if the plugin manager could help a
bit by at least offering plugins/scripts to declare their license as
part of some (presumably existing) meta-information.


Michael

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Re: [PyMOL] Intel Video - Please Respond

2012-04-09 Thread Michael Banck
Hi,

On Thu, Apr 05, 2012 at 08:01:11AM -0400, Jason Vertrees wrote:
> Due to the number of problems that arise when rendering on Intel video
> cards, we're going to automatically disable new rendering features if
> an Intel video card is detected. You will be able to use PyMOL, but
> with the older, slower, uglier rendering. Also, you can override this
> autodetection  by manually setting "use_shaders" to 1 and
> "sphere_mode" to 9.
> 
> The Intel Express and Intel HD chipsets are the worst offenders, but a
> review also indicated others are problematic as well. If someone has
> an Intel card that works perfectly and renders nicely with shaders,
> please let me know what card it is. To do this, just start PyMOL and
> copy these lines into an email for me:
> 
>  This Executable Build integrates and extends Open-Source PyMOL 1.5.0.3.
>  Detected OpenGL version 2.0 or greater.  Shaders available.
>  Detected GLSL version 1.20.
>  OpenGL graphics engine:
>   GL_VENDOR: XXX
>   GL_RENDERER: XXX
>   GL_VERSION: XXX
> 
> where "XXX" will vary based on your card. We will attempt to more
> finely detect which Intel cards are good and which are bad so that we
> can still deliver good performance to those whose video cards can
> handle it.

On my Thinkpad T42 with a Radeon "R300 (RV350 4E50)", pymol-1.5.0.1
segfaults when I run the Representations Demo:

 Detected OpenGL version prior to 2.0.  Shaders and volumes unavailable.
 OpenGL graphics engine:
  GL_VENDOR: DRI R300 Project
  GL_RENDERER: Mesa DRI R300 (RV350 4E50) 20090101 x86/MMX/SSE2 TCL DRI2
  GL_VERSION: 1.5 Mesa 7.7.1
Segmentation fault

On my Tinkpad T400 with "Mobile Intel GM45 Express", I see only lines,
mesh and dots in the Representations Demo, and a couple of "unsupported
IR in fragement shader 13" messages:

 Detected OpenGL version 2.0 or greater.  Shaders available.
 Detected GLSL version 1.20.
 OpenGL graphics engine:
  GL_VENDOR: Tungsten Graphics, Inc
  GL_RENDERER: Mesa DRI Mobile Intel® GM45 Express Chipset GEM 20091221 2009Q4 
  GL_VERSION: 2.1 Mesa 7.7.1
 Detected 2 CPU cores.  Enabled multithreaded rendering.
unsupported IR in fragment shader 13
unsupported IR in fragment shader 13
unsupported IR in fragment shader 13
unsupported IR in fragment shader 13
unsupported IR in fragment shader 13
unsupported IR in fragment shader 13
unsupported IR in fragment shader 13

This is both on Debian stable.

So I have held off uploading pymol-1.5 to unstable for now and just put
it into experimental.


Michael

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Re: [PyMOL] PyMOL Project Updates & Open Source PyMOL v1.4b1

2011-04-18 Thread Michael Banck
Hi,

On Fri, Apr 01, 2011 at 05:34:47PM -0400, Jason Vertrees wrote:
> I got back from my trip last night and immediately started putting the
> new features into the open source branch as promised.  I've finished
> the merge, pushed the changes to SourceForge (revision 3938), and
> uploaded a tar file
> (https://sourceforge.net/projects/pymol/files/pymol/1.4/).  I'm
> calling this v1.4b1 (beta one) on the SourceForge site.

Build and works fine on Debian (though I only tested it lightly), I have
now uploaded it to Debian experimental (and 1.3r2 to unstable finally,
while I was at it).


Cheers,

Michael

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Re: [PyMOL] Autodock plugin

2010-05-07 Thread Michael Banck
Hi,

On Tue, Feb 16, 2010 at 08:26:00PM +0100, Daniel Seeliger wrote:
> take a look into 
> ~/.ADplugin/pymol_autodock_plugin.conf
> and set the path to the autodocktools scripts correctly. Then the plugin 
> should find them.

Speaking of which, I was just taking a look about including your autodock
plugin (it looks really nice) into the official Debian/Ubuntu packages,
however, it depends on the non-free autodocktools scripts as far as I
can tell.

While autodocktools is shipped in Debian non-free, we will not be able
to fully integrate this easily in order to keep pymol in Debian proper.

Is there any work-around to get a fully free autodock plugin solution
and/or is it planned to reimplement the missing parts from autodocktools
in the autodock pymol plugin or maybe pymol itself?


Thanks,

Michael

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Re: [PyMOL] pymol and freemol

2010-04-15 Thread Michael Banck
On Thu, Apr 15, 2010 at 11:53:06AM -0600, Maia Cherney wrote:
> I downloaded apbs and pdb2pqr, but I don't know how to install them on 
> my ubuntu 9.04. Is it possible to make an easy to install  release?
> For now, could you please send me the instruction.

apbs is available in Ubuntu (via Debian) since at least hardy.

We tried to get pdb2pqr into Debian (and thus, Ubuntu), but it was
rejected due to unclear licensing/copyright status and other issues.  We
will hopefully try again, but it will obviously be too late for lucid.


Michael

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Re: [PyMOL] Plan for FreeMOL: APBS/PQR2PDB + MENGINE + MPEG movie creation

2009-07-15 Thread Michael Banck
Hi,

we are looking into integrating freemol/pymol into Debian/Ubuntu now,
this looks very promising.

On Thu, Sep 18, 2008 at 12:32:07PM -0700, DeLano Scientific wrote:
> > This might be a good reason to start moving towards distribution of
> > APBS and PDB2PQR with PyMOL! :)
> 
> Indeed, along those lines, here is the plan:
> 
> Starting with PyMOL 1.2, we will start distributing an accompanying
> open-source compilation named FreeMOL, which includes several packages many
> users would like to be able to call upon when using PyMOL.  They are:
> 
> (b) an MMFF forcefield & minimizer (mengine) for small molecule building and
> peptide modeling.

The upstream homepage (http://www.chembiogrid.org/cheminfo/smi23d/)
seems to be missing/404 right now.  Do you know whether this is a
temporary problem or has the homepage been moved?
 
 
> In each case, we are doing the upfront compilation, integration, and testing
> to ensure that what ships actually interoperates reliably, on Mac, on
> Windows, and on Linux.  With this effort, I am determined that we will get
> to a point where all this stuff "just works" together without major issues.

I think the following would additionally make sense:

1. Provide links to the respective project homepages and/or exact
download URLs for the code so people can reproduce the code.

2. Provide author/copyright information for the modules (e.g. mengine
does not seem to have any attribution at all in the freemol svn except
for mmff94.* and tabulator.h)

3. Provide the freemol patches relative to the original source code.

Most of this is convenience, but I think it would add to the overall
value of freemol.


Michael

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[PyMOL] subversion revision for 1.2?

2009-07-04 Thread Michael Banck
Hi,

maybe I missed it in the announcement, but what is the subversion
revision for 1.2?

I can't find a tag in the repo, nor any obvious commit message.


Thanks,

Michael

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Re: [PyMOL] GIT'r Done

2009-05-06 Thread Michael Banck
On Mon, May 04, 2009 at 11:09:06PM +0200, Justin Lecher wrote:
> Waren points me to the fact, that it might be good to explain how to
> work with the github. I wrote a little howto, but there are alot more
> in the web, which can be easily be found via google. I think
> nonetheless it is a good starting point to contribute to our script
> repo.

Not sure whether it has been done yet, but it would also be good to
encourage script/plugin authors to properly copyright and license their
code, preferably with the same license that pymol has.

That way, the scripts/plugins could also potentionally shipped by
distributions as pymol-addons.


Michael

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Re: [PyMOL] image on pymol.org

2009-03-19 Thread Michael Banck
On Thu, Mar 19, 2009 at 05:24:41PM +0100, Justin Lecher wrote:
> some time ago I asked for the script you used for the image on
> pymol.org and I lost it somewhere. Could you post it again, please?

If you mean the main image at the top, you can probably get the effect
using the "QuteMol Like" section at the bottom of

http://www.pymolwiki.org/index.php/Gallery


Michael



Re: [PyMOL] python/pymol malfunction on new Ubuntu installation

2008-07-22 Thread Michael Banck
On Tue, Jul 22, 2008 at 03:38:53PM +0100, Daniel Rigden wrote:
> First let me confess that my problem does not just involved pymol.
> However, it is hampering my use of pymol amongst other things and there
> must be many python experts who read this list.
> 
> My problem, on a completely fresh Ubuntu 8.04 install, is that python
> can find modules when asked to import them.  So

Are you saying python cannot find any modules?  In that case, the
problem does not sound pymol specific at all.
 
> export PYMOL_PATH=/var/lib/python-support/python2.5/pymol/
> export PYTHONHOME=/usr/lib/python2.5
> python2.5 ${PYMOL_PATH}/__init__.py
> 
> gives me
> 
> 'import site' failed; use -v for traceback
> Traceback (most recent call last):
>   File "/var/lib/python-support/python2.5/pymol//__init__.py", line 109,
> in 
> import threading 
> ImportError: No module named threading

Are you running the Ubuntu pymol package, or a self-compiled one?  If
the former, does simply running "pymol" work or not?


Michael



Re: [PyMOL] chempy documentation

2006-11-24 Thread Michael Banck
On Mon, Nov 20, 2006 at 10:27:48AM -0800, DeLano Scientific wrote:
> My preference would be for a fast, clean, back-end cheminformatics library
> with a simple C API that could be exposed to and interporate with Python,
> Java, C, C++, SQL, and .NET.  Several proprietary examples of this design
> exist, and they are all quite successful.  
> 
> We need an open-source equivalent!

Well, openbabel tries to do that but could need more help from the
community maybe.  (It is C++ rather than C, though, but has binding for
python and other languages).


Michael



Re: [PyMOL] debian: error in opening pymol

2006-06-21 Thread Michael Banck
On Fri, Jun 09, 2006 at 12:30:01PM +0530, Arvind Marathe wrote:
> Error: unable to initialize plugin 'apbs_tools'.

I don't think this is the default, did you install over a local version
or something?


Michael



Re: [PyMOL] Updated PyMOL v0.99 Release Candidate

2006-03-30 Thread Michael Banck
On Fri, Mar 03, 2006 at 06:00:03PM -0800, Warren DeLano wrote:
> These may be infamous last words, but I do believe that the latest PyMOL
> v0.99 release candidate has reached a level of stability, performance,
> and bug containment such that most everyone should feel comfortable
> downloading and updating to version 0.99.

So that means that contrary to the PyMOL webpage, 0.99 isn't officially
released yet?  I was looking for official 0.99 tarballs in order to
upload them to Debian/Ubuntu, but I could only find release candidates
on Sourceforge's download site.


Michael



Re: [PyMOL] Warning: Nvidia 6111 drivers for linux

2004-10-14 Thread Michael Banck
On Wed, Oct 13, 2004 at 06:12:11PM +0200, peter.du...@cellbio.unige.ch wrote:
> According to a thread on PyKDE, "The tls (thread local storage) stuff only
> works if you are running a tls-enabled glibc on a 2.6 kernel, and when
> installing nvidia-glx, you are normally asked by debconf on what to use."
> 
> This suggests anyone running the new nvidia drivers on a 2.4.x kernel may
> encounter this problem. Admittedly, I haven't tested them on a 2.6.x kernel, 
> so
> I can't be sure the problem doesn't occur there either.

AFAIK, Debian's glibc uses tls/nptl only on Linux-2.6, not on Linux-2.4.
So using a 2.6 kernel should be fine. However, I do not have Nvidia
hardware to test this.


cheers,

Michael



Re: [PyMOL] PyMOL tutorial (moved and slightly updated)

2004-08-23 Thread Michael Banck
On Fri, Aug 20, 2004 at 09:37:00AM -0700, chuit...@interchange.ubc.ca wrote:
> >In any case, you ask a useful question:  I too would like to know
> >what license, if any, is granted by the tutorial's authors.  If
> >released under an appropriate license, it could be modified for
> >Linux/Unix/MacOSX users, and used in course material, distributed
> >with PyMOL, etc.
> 
> I haven't really thought about licenses for releasing the tutorial
> under, I'm not familiar with the different types of licenses. I would
> like to see the tutorial treated as the program 

Having it under the same copyright license as pymol seems like a good
idea to me.

> where you can't sell it or claim you created it. 

Why do you think pymol cannot be sold? The copyright license does not
seem to imply this[1], and such a restriction would render pymol
not Open Source.

Warren, can you tell us what you think on this?


Michael

[1] "Permission to use, copy, modify, distribute, and distribute
modified versions of this software and its documentation for any purpose
and without fee is hereby granted [...]"



Re: [PyMOL] PyMOL tutorial (moved and slightly updated)

2004-08-13 Thread Michael Banck
On Fri, Aug 13, 2004 at 08:34:17AM -0500, D. Joe Anderson wrote:
> > I have a small tutorial for getting started with PyMOL and I have no idea
> > if people actually use it...
> > Anyway, our server has changed and the webpage has been moved to:
> > 
> > http://www.microbiology.ubc.ca/eltis/pymol/

Can you tell me what license this tutorial is under? I guess I would
include it in the Debian package if it is compatible with the Debian
Free Software Guidelines.


Michael



Re: [PyMOL] PyMOL-Debian-linux x86 package

2004-07-29 Thread Michael Banck
On Thu, Jul 29, 2004 at 04:44:32PM +0200, Vladimir Daric wrote:
> Hello I made a Debian package for Pymol (only for x86 arch). Here are 
> instructions for how to get it and how to use it.
> 
> There are two ways to install pymol from a Debian package :
> 
> The automatic way:
> add this line in your /etc/apt/sources.list file or ask your sys admin 
> to do so.
> deb http://debian.acidspace.net custom/
> 
> The advantage of this method is that you will always have an up to date 
> version of PyMOL

What are the advantages over running the official Debian pymol package?


Michael



Re: [PyMOL] giving back to the list: summaries on questions posted

2004-05-12 Thread Michael Banck
On Wed, May 12, 2004 at 09:04:11AM -0700, Ezequiel Panepucci wrote:
> Because some people prefer to answer mailing list questions directly
> to the poster of the question it would be great if the poster would
> take a few minutes to compile a summary quoting all the unique answers
> he or she received.
> 
> I have used other lists where this was done and all summaries were
> sent back to the list with the word "SUMMARY" on the subject line
> making it very easy to find answers.
> 
> Of course this is not enforceable but I think suggesting it to posters
> would help getting it done.

I think suggesting to people to answer on-list rather than privately
would be the better approach. If I get a reply from a list sent to me
privately, I assume that the person who sends me this mail does not want
his opinion to be public. In fact, I know a lot of lists were forwarding
private mails is considered to be rude.

That's all just my personal opinion though, of course.


Michael



Re: [PyMOL] GLX error

2004-05-11 Thread Michael Banck
On Tue, May 11, 2004 at 05:18:37PM -0500, rbax...@uchicago.edu wrote:
> I am running Pymol 0.95 on Mandrake Linux 10.0, or at least I was until today.
> Yesterday I performed a standard update on the system, and today pymol crashes
> with the following error:
> 
> GLUT: Fatal Error in pymol.exe: OpenGL GLX extension not supported by 
> display: :0.0
>  PyMOL: abrupt program termination.

That looks like a problem with your XServer not supporting OpenGL/GLX/3D
stuff in general, not something specific to pymol.

Try running 'glxgears' or any other OpenGL application, does that work?


Michael



Re: [PyMOL] installation problem

2004-04-15 Thread Michael Banck
On Thu, Apr 15, 2004 at 10:27:32AM -0400, Shu-Hsien Sheu wrote:
> [mfitz...@man local]$ sudo rpm -V pymol-0.95-1 package pymol-0.95-1 is
> not installed

Just a shot in the dark, but are you sure the package is called
pymol-0.95-1 and not just pymol?


Michael



Re: [PyMOL] Ray Tracing Bug in Pymol 0.93 on SuSE Linux 8.2

2004-04-08 Thread Michael Banck
On Thu, Feb 19, 2004 at 12:24:53PM +0100, Michael Banck wrote:
> On Thu, Feb 19, 2004 at 08:22:14AM +0100, Thomas Siegmund wrote:
> > For me PyMol on SuSE 8.2 crashed always when raytracing a line element. 
> 
> That seems to be identical to Debian Bug #229080
> (http://bugs.debian.org/229080)
> 
> > The stock  compiler on SuSE 8.2 is gcc 3.3 20030226 (prerelease). I
> > got the same crash with  gcc 3.3.1, but not with gcc 2.95. I have not
> > tried it on SUSE 9 yet, installing and using gcc 2.95 (for PyMol only)
> > solved the problem for me. See PyMol bugreport 806361.
> 
> Thanks for the information, I will see whether that helps on Debian,
> too.

For the record, the current gcc-3.3 in Debian testing/unstable seems to
work fine again for rendering sticks and lines, so I uploaded 0.95-1
using the standard gcc on all architectures again.


Michael



Re: [PyMOL] 64-bit

2004-03-08 Thread Michael Banck
On Mon, Mar 08, 2004 at 10:55:15AM -0800, Warren DeLano wrote:
>   It has been a while since anyone's tried to build/run PyMOL on a
> 64-bit system...it may not currently be 64-bit clean. 

For the record, 64 bit Debian packages are built on alpha and ia64 (I
believe the other architectures are currently 32bit) and the test suite
passes at least. I've had a few bug reports from an alpha user (Helge
Kreutzmann), though, but they are quite minor (see
http://bugs.debian.org/pymol).


cheers,

Michael



Re: [PyMOL] Ray Tracing Bug in Pymol 0.93 on SuSE Linux 8.2

2004-02-19 Thread Michael Banck
On Thu, Feb 19, 2004 at 08:22:14AM +0100, Thomas Siegmund wrote:
> For me PyMol on SuSE 8.2 crashed always when raytracing a line element. 

That seems to be identical to Debian Bug #229080
(http://bugs.debian.org/229080)

> The stock  compiler on SuSE 8.2 is gcc 3.3 20030226 (prerelease). I
> got the same crash with  gcc 3.3.1, but not with gcc 2.95. I have not
> tried it on SUSE 9 yet, installing and using gcc 2.95 (for PyMol only)
> solved the problem for me. See PyMol bugreport 806361.

Thanks for the information, I will see whether that helps on Debian,
too.


Michael



Re: [PyMOL] Ray Tracing Crash

2004-01-22 Thread Michael Banck
Package: pymol
Version: 0.93-2

On Thu, Jan 22, 2004 at 08:53:37AM -0800, Morri Feldman wrote:
> On Thu, 22 Jan 2004 11:02:25 +0100 Michael Banck wrote:
> 
> > On Wed, Jan 21, 2004 at 09:11:01PM -0800, Morri Feldman wrote:
> > > Regarding my problems raytracing on my debian/testing machine.
> > 
> > What is the exact version of the pymol .deb you're using? 0.93-2?
> pymol_0.93-2_i386.deb
> 
> > What architecture are you running on? i386 or something else?
> i386, Pentium III
> 
> > Do you use pymol's internal raytracer, or povray? 
> I invoke the raytracer by typing "ray".  I assume this is the internal
> raytracer.
> 
> > Does the raytracing-demo from the demo-menu work?
> The ray tracing demo works.  But after running the raytracing-demo, pymol 
> will crash if I type either:
> hide spheres
> show sticks
> ray
> 
> or:
> hide spheres
> show lines
> ray

Indeed, I can reproduce this here. Thanks for the bug report. I'll try
to debug this during the weekend (won't have time tomorrow I guess),
please nag me if you don't here back next week.


thanks,

Michael



Re: [PyMOL] Ray Tracing Crash

2004-01-22 Thread Michael Banck
On Wed, Jan 21, 2004 at 09:11:01PM -0800, Morri Feldman wrote:
> Regarding my problems raytracing on my debian/testing machine.

What is the exact version of the pymol .deb you're using? 0.93-2?
What architecture are you running on? i386 or something else?
Do you use pymol's internal raytracer, or povray? 
Does the raytracing-demo from the demo-menu work?
 

thanks,

Michael



Re: [PyMOL] Ray Tracing Crash

2004-01-21 Thread Michael Banck
On Tue, Jan 20, 2004 at 10:52:17PM -0800, Morri Feldman wrote:
> My debian/testing system at home also has trouble ray
> tracing, especially with sticks.  When it fails I get a
> segmentation fault.  

What architecture are you running on? i386 or something else?

Do you use pymol's internal raytracer, or povray?

> Is my problem at home also due to an unpatched glibc?

glibc in debian/testing should be fairly recent. Perhaps it suffers from
a different bug, but the one described earlier should be fixed by now,
if it ever pertained to Debian.

> The error message is:
> /usr/bin/pymol: line 7: 32460 Segmentation fault 
> python
> /usr/lib/python2.3/site-packages/pymol/__init__.py $*

As Warren said, a detailed description of the scene you were trying to
raytrace would be welcomed.


Michael



Re: [PyMOL] pyopengl broken?

2004-01-14 Thread Michael Banck
Did somebody (Warren?) look into this? Could anybody reproduce it (i.e.
running examples/devel/gl01.py)? Or is this just a problem on Debian
GNU/Linux?


thanks,

Michael

This was the text of the bug report:

--8<--
On Fri, Oct 03, 2003 at 11:53:53AM +0200, Gabor E. Tusnady wrote:
>   I would like to use pymol with python-opengl script. On my
>   laptop I use
> pymol-0.86 width redhat 8.0. This package contains a lot of python
> example script, for example example/devel/gl01.py script. Running this
> script I have got a simple coordinate system displayed on the screen
> (the script is attached), while pymol reports:
> 
> 
>  OpenGL based graphics front end:
>   GL_VENDOR: Mesa project: www.mesa3d.org
>   GL_RENDERER: Mesa GLX Indirect
>   GL_VERSION: 1.3 Mesa 4.0.4
>  Executive: object "gl01" created.
> 
> 
>   Using the debianized version of pymol-0.90 with debian-sid on my
> workstation, I have got the following error message:
> 
> 
>  OpenGL based graphics front end:
>   GL_VENDOR: NVIDIA Corporation
>   GL_RENDERER: GeForce2 MX/AGP/SSE
>   GL_VERSION: 1.4.0 NVIDIA 44.96
>  Adapting to GeForce hardware...
>   Detected 2 CPUs.  Enabled multithreaded rendering.
> Traceback (most recent call last):
>   File "/usr/lib/python2.3/site-packages/pymol/parser.py", line 203,
>   in parse
> execfile(args[nest][0],pymol_names,pymol_names)
>   File "gl01.py", line 1, in ?
> from pymol.opengl.gl import *
>   File "/usr/lib/python2.3/site-packages/pymol/opengl/gl/__init__.py",
>   line 32, 
> in ?
> import _opengl
> ImportError:
> /usr/lib/python2.3/site-packages/pymol/opengl/gl/_opengl.so: undefined
> symbol: 
> glTexGeniv
> 
> 
> I don't know whether I have not installed something, or it is a bug in
> the debianized pymol-0.90, or this error come from the NVIDIA opengl
> driver. 
> I'm really happy, if you can help me resolving this discrepancy.
> 
> Gabor

--8<--

On Sat, Oct 04, 2003 at 11:11:05PM +0200, Michael Banck wrote:
> Hi,
> 
> I've got a bug on pyopengl (http://bugs.debian.org/214026). Seems the
> immeadiate fix is
> 
> --- pymol-0.90.orig/setup.py
> +++ pymol-0.90/setup.py
> @@ -32,7 +32,7 @@
>  else:
> inc_dirs=["layer0","layer1","layer2","layer3","layer4","layer5"]
> libs=["GL","GLU","glut","png"]
> -   pyogl_libs = []
> +   pyogl_libs = ["GL","GLU","glut","png"]
> lib_dirs=["/usr/X11R6/lib"]
> def_macros=[("_PYMOL_MODULE",None),
>  #  ("_PYMOL_NUMPY",None),
> 
> Is there a reason why these libraries are not defined in pyogl_libs?
> 
> With that fix, examples/devel/gl01.py works fine. gl02.py gl03.py still
> fail though, with this error message:
> 
>  Executive: object "gl02" created.
> Traceback (most recent call last):
>   File "gl02.py", line 39, in __call__
> glVertexPointer(3,0,self.vert)
> NameError: global name 'glVertexPointer' is not defined
> 
> Digging a bit into contrib/pyopengl[1], I found that glVertexPointer
> will only get exported when NUMERIC is defined. As you can see from the
> patch above, _PYMOL_NUMPY is not defined and thus neither will be
> NUMERIC. If I uncomment that line above, I get this error while trying
> to build pymol:
> 
> building 'pymol.opengl.glu._glu_num' extension
> gcc -pthread -fno-strict-aliasing -DNDEBUG -g -O3 -Wall -Wstrict-prototypes 
> -fPIC -D_PYMOL_MODULE -D_PYMOL_NUMPY -D_HAVE_LIBPNG -Ilayer0 -Ilayer1 
> -Ilayer2 -Ilayer3 -Ilayer4 -Ilayer5 -I/usr/include/python2.3 -c 
> contrib/pyopengl/_glu_nummodule.c -o 
> build/temp.linux-i686-2.3/contrib/pyopengl/_glu_nummodule.o
> In file included from contrib/pyopengl/_glu_nummodule.c:8:
> contrib/pyopengl/_glumodule.c:660:25: arrayobject.h: No such file or directory
> In file included from contrib/pyopengl/_glu_nummodule.c:8:
> contrib/pyopengl/_glumodule.c: In function `py_glu_Build2DMipmaps':
> contrib/pyopengl/_glumodule.c:737: error: `PyArrayObject' undeclared (first 
> use in this function)
> contrib/pyopengl/_glumodule.c:737: error: (Each undeclared identifier is 
> reported only once
> contrib/pyopengl/_glumodule.c:737: error: for each function it appears in.)
> contrib/pyopengl/_glumodule.c:737: error: `ap' undeclared (first use in this 
> function)
> contrib/pyopengl/_glumodule.c:754: warning: implicit declaration of function 
> `PyArray_Check'
> contrib/pyopengl/_glumodule.c:755: error: syntax error before ')' token
> contrib/py

Re: [PyMOL] searchable archive?

2004-01-05 Thread Michael Banck
On Mon, Jan 05, 2004 at 11:11:15AM -0800, Mark Wilke wrote:
> Is there a searchable archive of this newsgroup?

There's a browsable archive at

http://sourceforge.net/mailarchive/forum.php?forum_id=60

Dunno whether one can search it, too.


Michael



Re: [PyMOL] Trying to plug APBS into PyMOL for electrostatics (almost working)

2003-12-17 Thread Michael Banck
On Thu, Dec 18, 2003 at 12:26:48AM +0100, Michael Banck wrote:
> On Wed, Dec 17, 2003 at 06:00:44PM -0500, Michael George Lerner wrote:
> > I've gotten the code much closer to working.  Also, I think it's factored
> > well enough that most of it should be non-GPL-contaminated.  After I
> > actually get it working completely, I'll email the APBS folks to see if
> > they care about licensing issues.
> 
> What's the problem? Both PyMOL and APBS are licensed under the GPL so I
> see no problems there. 

Well, pymol isn't obviously. Note to self: Don't post about licensing
stuff after an evening of mulled wine.

Still, as long as the pymol license is GPL-compatible (which I believe
it is, but I'm no lawyer), and the additional code is licensed under the
same license, it should be alright, as I understand it.


sorry,

Michael



Re: [PyMOL] Trying to plug APBS into PyMOL for electrostatics (almost working)

2003-12-17 Thread Michael Banck
On Wed, Dec 17, 2003 at 06:00:44PM -0500, Michael George Lerner wrote:
> I've gotten the code much closer to working.  Also, I think it's factored
> well enough that most of it should be non-GPL-contaminated.  After I
> actually get it working completely, I'll email the APBS folks to see if
> they care about licensing issues.

What's the problem? Both PyMOL and APBS are licensed under the GPL so I
see no problems there. 

Do you imply that you want to license your own code under a
non-GPL-compatible license? Why?


Michael



Re: [PyMOL] gtk+ gui

2003-12-14 Thread Michael Banck
On Sun, Dec 14, 2003 at 10:27:35PM +, Ramanan Selvaratnam wrote:
> On Sun, 2003-12-14 at 19:49, Ben Cornett wrote:
> > I'm not much of a graphic artist, so I will probably stay away from
> > creating any custom button pixmaps. 
> 
> I will be happy to look into this although it is not clear what is
> meant by 'Gnome like'.

Well, GNOME applications have a consistent set of icons for common stuff
like 'save', 'load' 'copy', etc., but also for 'zoom' and stuff like
that.

What would be needed are icons in a similar style for molecular-related
stuff. Like drawing bonds, picking atoms, and so on. Some/much of this
could be shared along ghemical, gchempaint and pymol/gtk (but no work
has been done yet; the custom icons provided by ghemical do not look
GNOMEish at all)


Michael



Re: [PyMOL] gtk+ gui

2003-12-14 Thread Michael Banck
On Sun, Dec 14, 2003 at 03:58:00AM -0500, Ben Cornett wrote:
> I've put together a preliminary Gtk2 replacement for PyMol's usual Tk
> interface.  Those interested can find screenshots, patches, and
> installation instructions at http://www.tuxbox.us

Swt. Do you plan to make it more GTK/GNOMEish? Like, transforming
the buttons on the right ('Reset', 'Zoom', 'Ray') into GNOME-like
looking icons for a toolbar?

Would it be possible to include the main rendering window into the GTK+
interface? Perhaps even adsorb the native GUI, too?

> Some things don't work, particularly items under the `File' menu.  Most
> things are done, however, so I think you could actually use this thing
> if you wanted to.

I'll try it out.


Michael



[PyMOL] pyopengl broken?

2003-10-04 Thread Michael Banck
Hi,

I've got a bug on pyopengl (http://bugs.debian.org/214026). Seems the
immeadiate fix is

--- pymol-0.90.orig/setup.py
+++ pymol-0.90/setup.py
@@ -32,7 +32,7 @@
 else:
inc_dirs=["layer0","layer1","layer2","layer3","layer4","layer5"]
libs=["GL","GLU","glut","png"]
-   pyogl_libs = []
+   pyogl_libs = ["GL","GLU","glut","png"]
lib_dirs=["/usr/X11R6/lib"]
def_macros=[("_PYMOL_MODULE",None),
 #  ("_PYMOL_NUMPY",None),

Is there a reason why these libraries are not defined in pyogl_libs?

With that fix, examples/devel/gl01.py works fine. gl02.py gl03.py still
fail though, with this error message:

 Executive: object "gl02" created.
Traceback (most recent call last):
  File "gl02.py", line 39, in __call__
glVertexPointer(3,0,self.vert)
NameError: global name 'glVertexPointer' is not defined

Digging a bit into contrib/pyopengl[1], I found that glVertexPointer
will only get exported when NUMERIC is defined. As you can see from the
patch above, _PYMOL_NUMPY is not defined and thus neither will be
NUMERIC. If I uncomment that line above, I get this error while trying
to build pymol:

building 'pymol.opengl.glu._glu_num' extension
gcc -pthread -fno-strict-aliasing -DNDEBUG -g -O3 -Wall -Wstrict-prototypes 
-fPIC -D_PYMOL_MODULE -D_PYMOL_NUMPY -D_HAVE_LIBPNG -Ilayer0 -Ilayer1 -Ilayer2 
-Ilayer3 -Ilayer4 -Ilayer5 -I/usr/include/python2.3 -c 
contrib/pyopengl/_glu_nummodule.c -o 
build/temp.linux-i686-2.3/contrib/pyopengl/_glu_nummodule.o
In file included from contrib/pyopengl/_glu_nummodule.c:8:
contrib/pyopengl/_glumodule.c:660:25: arrayobject.h: No such file or directory
In file included from contrib/pyopengl/_glu_nummodule.c:8:
contrib/pyopengl/_glumodule.c: In function `py_glu_Build2DMipmaps':
contrib/pyopengl/_glumodule.c:737: error: `PyArrayObject' undeclared (first use 
in this function)
contrib/pyopengl/_glumodule.c:737: error: (Each undeclared identifier is 
reported only once
contrib/pyopengl/_glumodule.c:737: error: for each function it appears in.)
contrib/pyopengl/_glumodule.c:737: error: `ap' undeclared (first use in this 
function)
contrib/pyopengl/_glumodule.c:754: warning: implicit declaration of function 
`PyArray_Check'
contrib/pyopengl/_glumodule.c:755: error: syntax error before ')' token
contrib/pyopengl/_glumodule.c:758: error: syntax error before ')' token
contrib/pyopengl/_glumodule.c: At top level:
contrib/pyopengl/_glumodule.c:132: warning: `GLUquadricType' defined but not 
used
error: command 'gcc' failed with exit status 1
make: *** [install] Error 1

Finally, when I add HAVE_NUMERIC_ARRAYOBJECT_H to the defines in
setup.py, pymol compiles fine[2] but gl02.py still fails:

 Executive: object "gl02" created.
Traceback (most recent call last):
  File "gl02.py", line 39, in __call__
glVertexPointer(3,0,self.vert)
_opengl_num.error: Can't convert this type of array!

That's where I stopped debugging stuff, can anybody help me?


thanks,

Michael

[1] btw, is this the standard pyopengl module? Why is it shipped with
pymol? If it's modified, can't the changes be sent upstream so that a
fork is not necessary? (I haven't checked at all, these thoughts just
occured to me now)

[2] when byte-compiling, I get this warning with python2.3:
/usr/lib/python2.3/site-packages/pymol/opengl/gl/glconst.py:438:
FutureWarning: hex/oct constants > sys.maxint will return positive
values in Python 2.4 and up
  GL_CLIENT_ALL_ATTRIB_BITS = 0x



Re: [PyMOL] energy minimisation in python

2003-09-18 Thread Michael Banck
On Thu, Sep 18, 2003 at 05:48:56PM +0100, Paulo Martel wrote:
> On Thu, 2003-09-18 at 14:36, Alan Wilter Sousa da Silva wrote:
> > 
> > And about Ghemical project?
> > 
> 
> Ghemical is not a Python project, it is a GNU GPL package written in C

FWIW, ghemical is written in C++.

> using the Gtk toolkit, with the GtkGlarea widget providing OpenGl
> accelerated graphics in a Gtk window. It provides much the same
> functionality as Pymol (but can already do MD and QC calculations), so
> there wouldnt be much point in trying to interface with it. 

Yes.


Michael



Re: [PyMOL] pymol problems with Mandrake 9.1

2003-09-10 Thread Michael Banck
On Tue, Sep 09, 2003 at 06:40:37AM -0700, Warren L. DeLano wrote:
>   RPM doesn't look at the file system (AFAIK), it looks in the RPM
> database for the names of (Redhat-specific) known dependency packages.

AFAIK, rpms can also declare file-dependencies. Whether this is a good
thing or not, I don't know.


Michael



[PyMOL] patch: get the data and demo stuff out of the python module directory

2003-07-19 Thread Michael Banck
Hi,

On Unix-like systems, stock pymol installs all images/data files/demo
stuff under /usr/lib/python2.x/site-packages/pymol/. I believe this is a
violation of the File Hierachy Standard (FHS) (well, at least its
spirit, I'm not sure about the letter), as only architecture-dependent
files should be under /usr/lib. 

Thus, I've cleaned up my current patch for pymol-0.88, replacing
$PYMOL_PATH with $PYMOL_DATA_PATH and $CHEMPY_DATA_PATH, under the
observation that $PYMOL_PATH is 99% only needed in order for the
examples and other stuff to find data.

Currently, I put everything under data/{pymol,chempy) under
/usr/share/pymol and test/dat/*, data/tut/*, examples/devel/cgo03.py
into /usr/share/pymol/demo. This can of course be tuned at will.

One needs to set $PYMOL_DATA_PATH and $CHEMPY_DATA_PATH of course, I'm
doing this in a small wrapper script:

#!/bin/sh
# debian wrapper script for pymol

export PYMOL_DATA_PATH=/usr/share/pymol
export CHEMPY_DATA_PATH=/usr/share/chempy

python /usr/lib/python2.2/site-packages/pymol/__init__.py


I've attached the patch, do you think that would make sense for pymol
proper as well? If not, I'll have to keep maintaining it in the debian
package.


cheers,

Michael
--- pymol-0.88.orig/examples/chempy/generate_amber.py
+++ pymol-0.88/examples/chempy/generate_amber.py
@@ -4,7 +4,7 @@
 from chempy import protein
 from chempy import protein_amber99
 
-model= io.pdb.fromFile("../../test/dat/pept.pdb")
+model= io.pdb.fromFile("$PYMOL_DATA_PATH/pept.pdb")
 
 model= protein.generate(model,forcefield=protein_amber99)
 
--- pymol-0.88.orig/examples/chempy/generate_mmff.py
+++ pymol-0.88/examples/chempy/generate_mmff.py
@@ -13,7 +13,7 @@
 #print 'c_terminal'
 #protein_mmff.check_sum(protein_mmff.c_terminal)

-model= io.pdb.fromFile("../../test/dat/pept.pdb")
+model= io.pdb.fromFile("$PYMOL_DATA_PATH/pept.pdb")
 
 model= protein.generate(model,forcefield=protein_mmff,bondfield=bond_mmff)
 
--- pymol-0.88.orig/examples/devel/povray01.py
+++ pymol-0.88/examples/devel/povray01.py
@@ -4,7 +4,7 @@
 if not ('pept' in cmd.get_names()):
cmd.delete('all')
util.ray_shadows('heavy')
-   cmd.do('load $PYMOL_PATH/test/dat/pept.pdb')
+   cmd.do('load $PYMOL_DATA_PATH/pept.pdb')
cmd.do('set surface_quality=1')
cmd.do('show surface;hide lines;')
cmd.zoom('all',10)
--- pymol-0.88.orig/modules/chempy/__init__.py
+++ pymol-0.88/modules/chempy/__init__.py
@@ -205,7 +205,7 @@
 elif os.environ.has_key('FREEMOL_MODULES'):
path = os.environ['FREEMOL_MODULES'] + '/chempy/'
 else:
-   path = ''
+   path = '$CHEMPY_DATA_PATH/'
 
 # double check these values...
 #hvd values obtained from http://www.webelements.com/ and recorded to their
--- pymol-0.88.orig/modules/chempy/cex.py
+++ pymol-0.88/modules/chempy/cex.py
@@ -1,4 +1,3 @@
-#! /usr/bin/env python
 #A* ---
 #B* This file contains source code for the PyMOL computer program
 #C* copyright 1998-2000 by Warren Lyford Delano of DeLano Scientific. 
--- pymol-0.88.orig/modules/chempy/fragments/__init__.py
+++ pymol-0.88/modules/chempy/fragments/__init__.py
@@ -2,7 +2,7 @@
 import chempy
 from chempy import io
 
-path = chempy.path + 'fragments/'
+path = '$CHEMPY_DATA_PATH/fragments/'
 
 def get(name):
return io.pkl.fromFile(path+name+'.pkl')
--- pymol-0.88.orig/modules/chempy/tinker/__init__.py
+++ pymol-0.88/modules/chempy/tinker/__init__.py
@@ -151,3 +151,4 @@
if os.path.exists(test_path):
   params_path = test_path
 
+params_path = '$CHEMPY_DATA_PATH/tinker'
--- pymol-0.88.orig/modules/pymol/commanding.py
+++ pymol-0.88/modules/pymol/commanding.py
@@ -111,7 +111,7 @@
   r = None
   mode = int(mode)
   if mode == 1: # just show PNG
- png_path = os.path.expandvars("$PYMOL_PATH/data/pymol/splash.png")
+ png_path = os.path.expandvars("$PYMOL_DATA_PATH/splash.png")
  if os.path.exists(png_path):
 cmd.do("_ cmd.load_png('%s',0,quiet=1)"%png_path)
 r = 1
--- pymol-0.88.orig/modules/pymol/fitting.py
+++ pymol-0.88/modules/pymol/fitting.py
@@ -59,7 +59,7 @@
   r = None
   source = selector.process(source)
   target = selector.process(target)
-  mfile = os.path.expandvars("$PYMOL_PATH/data/pymol/matrices/"+matrix)
+  mfile = os.path.expandvars("$PYMOL_DATA_PATH/matrices/"+matrix)
   if object==None: object=''
   try:
  lock()
--- pymol-0.88.orig/modules/pymol/wizard/demo.py
+++ pymol-0.88/modules/pymol/wizard/demo.py
@@ -80,10 +80,10 @@
  try:
 cmd.set("suspend_updates",1,quiet=1)
 cmd.disable()
-cmd.do("cd $PYMOL_PATH")
+cmd.do("cd $PYMOL_DATA_PATH")
 cmd.delete("pept")
 cmd.delete("pept_dist")
-cmd.load("test/dat/pept.pdb")
+cmd.load("demo/pept.pdb")
 cmd.show("sticks","(pept and not i;5:7)")
 cmd.show("surface","(pept and i;5

Re: [PyMOL] RE: PyMOL v0.88 Released

2003-06-05 Thread Michael Banck
On Thu, Jun 05, 2003 at 02:35:24PM +0100, Andy Calder wrote:
> Well I'm fairly new to the fink / X11 way of using PyMOL on a Mac but
> I self updated fink to  version: 0.13.0 (Distribution version:
> 0.5.2.cvs) Without a hitch and did an update-all but fink reports
> pymol remains at 0.86-3.

Just like with Debian, I guess the new release needs to be
integrated/packaged into/for fink before you can upgrade to it. I've
never used fink though, so I could be mistaken.


Michael



Re: [PyMOL] PyMOL v0.88 Released

2003-06-03 Thread Michael Banck
On Tue, Jun 03, 2003 at 04:52:34PM -0700, Warren L. DeLano wrote:
> My advice is not to try to figure out all this stuff by yourself, but
> rather to try the new demos and then ask questions via the mailing list.
> Or, simply wait until I get some time later this month or next to update
> the documentation.

Are you talking about the internal documentation, or the external,
non-free-as-of-lately manual? Just wondering, I totally understand and
accept your decision about the pymol manual.


Michael



Re: [PyMOL] April PyMOL News: Kick-off, OpenGL Cards, Unix

2003-04-20 Thread Michael Banck
Hi,

On Sat, Apr 19, 2003 at 12:11:12PM -0800, Warren L. DeLano wrote:
> Mac, Linux, and Windows will remain the primary PyMOL platforms, but I
> welcome your feedback on the following question:  How important is it
> that PyMOL run well (be tested and released for use) under traditional
> Unix operating systems?  Such as:
> 
>1) IRIX (6.5.x)
>2) Solaris (7, 8, or 9)
>3) Tru64 Unix (for the Alpha) 
>4) and any other Unix platforms (AIX?)
> 
> While PyMOL sponsorship will likely provide enough funding to cover
> inexpensive Mac and PC hardware, Unix workstations are simply not
> affordable for us, given our limited means.  It is not just the cost of
> the hardware (which can sometimes be found cheap), but those darn
> compiler licenses and hardware support expenses which really get us!

AFAIK gcc is available for most if not all those Unices, too, isn't it?

Well, a quick google search seems to say yes.

And as long as you program POSIX/cross-platform, there should not be a
big problem. Perhaps using auto{conf,make} might help a bit, dunno.

Pymol at least *compiles* under a vast amount of processor
architectures, if only under Linux:

http://buildd.debian.org/build.php?arch=&pkg=pymol

Nothing wrong with testing your code on as much platforms as possible of
course :)

cheers,

Michael



Re: [PyMOL] improving interoperability between python molecule toolkits

2002-12-12 Thread Michael Banck
Hi again,

Ok, so the license is available at

http://www.bio.cam.ac.uk/nmr/ccp/project/about_ccpn/licensing/licensing.html


Unfortunately, this looks quite incompatible to the GPL:

 (2) Conditions for DISTRIBUTION of SOFTWARE to MEMBERS

 (2.1) An individual or ORGANISATION must be a MEMBER  of
CCPN in order to receive any SOFTWARE from CCPN, and must
adheretotheMEMBERSHIP,DISTRIBUTIONand
RE-DISTRIBUTION  rules.  Under   these  conditions,   any
previously DISTRIBUTED SOFTWARE  may be used  in for  the
lifetime of  the  SOFTWARE  even if  MEMBERSHIP  of  CCPN
lapses.

 (4) Conditions for MEMBERSHIP of CCPN

 MEMBERSHIP for an  individual or  ORGANISATION shall  be
based on  registration  and  payment  of  annual  fee  as
required and  detailed  below.  The  annual  fee  may  be
reviewed from time to time. The current scale of fees are
as follows:
 a. individuals and not for profit ORGANISATIONs
   - nil
 b. ORGANISATIONs with annual  turnover less than  20
pounds Sterling
   - nil
 c. ORGANISATIONs  with  annual turnover  between  20
pounds Sterling and 1 million pounds Sterling
   - 1000 pounds Sterling
 d. ORGANISATIONs with  annual turnover  larger than  one
million pounds Sterling
   - 7000 pounds Sterling

This makes the software not freely distributable, IMHO

Furthermore, it violates one of the definitions of Open-Source Software,
namely 'No Discrimination Against Persons or Groups', see
http://www.opensource.org/docs/definition.php.

Please correct me if I'm wrong.

thanks,

Michael



Re: [PyMOL] improving interoperability between python molecule toolkits

2002-12-12 Thread Michael Banck
On Thu, Dec 12, 2002 at 10:33:47AM +, Jules Jacobsen wrote:
> I completely agree here, an integrated total platform would be immensely
> useful.
> I think that the problem is not necessarily all that far from a solution-
> currently there is a collaborative computing project for NMR (CCPN)
> 
> http://www.bio.cam.ac.uk/nmr/ccp/
 
Looks interesting, but I couldn't find a License. What's the License for
CCPN, please?

thanks,

Michael