[Pw_forum] On making a *.axsf file with XCrySDen

[Axel Kohlmeyer]

On Sun, 12 Oct 2008, Paul M. Grant wrote:

hi paul,

not sure whether this is helpful, but i managed to do something
similar to what you describe with VMD (granted VMD is still missing
a lot of features for crystals etc. so it may not work as well for you).

the problem is that usually volumetric data sets are not associated
with the individual time step of an animation. the VMD script works
because it is loading a sequence of cube files with a 1:1 correlation
of coordinate and volumetric data and then makes the correlation by
replacing the volumetric data sets through a callback hook to the 
animation loop frame number variable (standard tcl method). see:

http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part5.html#chap7_sect6

for more complicated scenarios (e.g. i have dome some nice movies of 
the fluctuations of spin densities of electron pairs in the cavities 
of an electride-like compound) one has to write more complicated tcl 
scripts.

i would assume that there may be similar scripts possible with xcrysden, 
provided the script API is flexible enough... (never tried it).

cheers,
   axel.


PG> How does one make an animated axsf file using XCrySDen directly?  For
PG> example, suppose I want save in an axsf file the animation of an isosurface
PG> of charge density moving through a given unit cell.  I can save the
PG> "situation" as an .xcrysden script file for play back, but on loading it
PG> doesn't raise the Modify -> Animation Controls option.  Only an .axsf file
PG> apparently does this.  Do I have to go through the script file inserting
PG> "ANIMSTEPS" by hand?
PG> 
PG> I note that the XCrySDen forum archives has had no entries since April.Is
PG> PW_Forum now the appropriate target for XCrySDen issues?
PG> 
PG> Paul M. Grant, PhD
PG> Principal, W2AGZ Technologies
PG> Visiting Scholar, Applied Physics, Stanford (2005-2008)
PG> EPRI Science Fellow (Retired)
PG> IBM Research Staff Member Emeritus
PG> w2agz at pacbell.net
PG> http://www.w2agz.com <http://www.w2agz.com/> 
PG>  
PG>  
PG> 
PG> 
PG> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.