Okay, thanks!
Karin
At 01:19 PM 8/7/2004 +0200, you wrote:
Karen wrote: > a crystal contains many atoms and if the crystal has high symmetry, many > of the atoms sit on positions that are related.
OK ... I follow that.
> So, if I put in the positions of atoms, I only have to tell > the software the position of 1 atom and that > it sits on, let's say a 16d position. The software will then generate 16 > symmetrically equivalent positions from this 1 atom. Now in many cases all > 16 atoms in this 16d position are the same kind - no problem there.
OK
> In some cases, you want to see what happens if you put > 8 atoms A and 8 atoms B on those 16 positions and let > them mix randomly. The software gives you a > chance to define the site occupancy for atom A in a > 16d position as 50% and > the site occupancy of atom B in a 16d position as 50% - and there is your > mix.
OK ... understood
> It would be nice now, if an input like this would create a structure > image with this random mix of 2 kinds of atoms on those positions. It only > accepts the atom you enter first though and fills all 16 positions with > that.
Alright, I now gather that you are using Jmol v9 ... correct?
If I understand what you are saying, then this functionality does not yet exist in the prerelease Jmol v10 code.
> I guess one could not use the automatic generation of equivalent > positions and instead define each atom individually and try to reach a > random mix that way, but it would be more convenient, if the structure > representation would translate the structure information directly. Any way > to do this?
Having the software randomly choose between the atoms seems simple. And it seems to me that it should be straightforward to implement at some point.
However, it will have to wait a bit.
We are in the process of trying to release Jmol v10. It is a complete rewrite of Jmol and offers some significant performance and functionality improvements.
However, v10 has taken a step backwards in some areas of crystallography. In particular, some of the crystal construction and space group functionality is not in the v10 code. The v10 code is currently in code freeze and we are only doing bug fixes.
Because of the release of v10, I suspect it will be at least several months before we can add this functionality for you.
Stay tuned :-)
Miguel
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