RE: [PyMOL] help with surface parameters

2002-11-11 Thread DeLano, Warren
Scott,

 From: Scott Classen [mailto:clas...@uclink.berkeley.edu]
 
 Hello fellow PyMOLers,
   Is the surface in PyMOL a solvent accessible surface or 
 a molecular 
 surface? It looks like a solvent accessible surface to me. Is 
 there any 
 way to change the radius of the water probe that is used to 
 create the 
 surface?

PyMOL's default surface is a water contact surface (approximates a Connolly 
surface).

I noticed that there are a few surface settings, but I can't 
 figure out what effects they are having on the displayed surface. Can 
 anybody shed light on these commands? What are their default 
 settings? 

You can use the settings editor to get the default (except if you're using the 
native OSX version on a mac).

 What are the high and low values they can take?
 
 surface_best
 surface_normal
 surface_proximity
 surface_quality

These settings haven't yet been documented, but they will be in an upcoming 
version of the manual.  

   I would like to create a fairly tight molecular surface and I just 
 can't figure it out. ANy help would be appreciated.

show surface
set surface_quality=1
set solvent_radius=0.8
rebuild

WARNING: PyMOL may crash if solvent_radius is too low.  If it does, try 
incrementing it by 0.1 until it stabilizes.

Cheers,
Warren







[PyMOL] mixing pymol and powerpoint (or equivalent) in a presentation

2002-11-11 Thread wgscott

Hi Folks:

Awhile ago I suggested using hyperlinks in powerpoint to call pymol 
in order to embed this in a presentation.  The disadvantages of this 
are that it requires a lag for pymol startup time, powerpoint warns you 
about the possibility that you are opening a macrovirus with a warning 
that you can't turn off in preferences even though it claims you can 
(as if pymol, rather than a microsoft product, was the software that 
could be mistaken for a virus), etc.


I think someone already suggested running powerpoint from within pymol.

This in fact works FAR better.  Here's how to do it in OS X, although I 
imagine it would be similar in other operating systems but with 
slightly different syntax.


First, define an alias, for example,

alias pymol  /Applications/PyMOL/Darwin/pymol.com -q -e 
/Users/homedirectory/pymol/alias.pml


The -q and -e options give you a full screen that is blank.  Here I 
tell it to read a file that contains further aliases in  
/Users/homedirectory/pymol/alias.pml



Second, divide your powerpoint presentations up into subsets that flank 
the positions in which you would want to insert a pymol-based 
demonstration.  Save each of these as a powerpoint show or package 
with a .pps suffix.  Check the option to show at full screen when 
opening.  (Keep a normal ppt version for future edits, as saving in 
this format isn't readily reversible.)


Third, use the python os.system()  command to open the powerpoint show 
file.


[The os.system() command lets you run any operating system command, 
program, shell script, etc,  eg:  os.system(date) runs the unix date 
command, which can be very handy if you are like me and don't know what 
day and time it is.]


On OS X you can use the  open filename   command as the equivalent 
of double-clicking a file to open it.  I imagine there is something 
similar for windows but I don't know what it is.


Here is part of my /Users/homedirectory/pymol/alias.pml  file to give 
an idea for how this is implemented:


alias 1, os.system(open /Users/wgscott/pymol/part_1/part_1.pps);
alias 2, @/Users/wgscott/pymol/low.pml;
alias 3, mstop; mclear; hide all; os.system(open 
/Users/wgscott/pymol/part_2/part_2.pps);

alias 4, @/Users/wgscott/pymol/high.pml


So when I invoke pymol at the command line using the above alias for 
pymol, I will get a black screen, blank, with the PyMOL  prompt at the 
bottom left.


If I issue 1 at the prompt, i.e.,

PyMOL  1

Then the file /Users/wgscott/pymol/part_1/part_1.pps opens.  This will 
go faster if powerpoint has already been started.  Then powerpoint 
takes over the screen and I go through the powerpoint presentation to 
the end.  At the end, the file spontaneously shuts and I am back to the 
pymol screen.  I have to click on it (although would prefer a better 
way) and then I type in the screen 2, i.e.,


PyMOL  2

and this runs another pymol script that plays a movie for me, 
/Users/wgscott/pymol/low.pml


When I am done, I type 3,

PyMOL  3

and we are back to the second part of my powerpoint presentation.  
mstop; mclear; hide all; clears the screen and movie memory and then 
the next presentation is opened again and I can go through it.  Upon 
termination, I get a blank pymol screen back, click on it, enter 4, and 
I am into my next pymol movie, scripted in high.pml


Both powerpoint and pymol remain open but in the background, so 
transition times are kept to a minimum.


 Bill




William G. Scott

Associate Professor
Department of Chemistry and Biochemistry
and The Center for the Molecular Biology of RNA
Sinsheimer Laboratories
University of California at Santa Cruz
Santa Cruz, California 95064
USA

phone:  +1-831-459-5367 (office)
   +1-831-459-5292 (lab)
fax: +1-831-4593139  (fax)