OK, the latest upload includes:
translateSelected {x y z}
This command moves atoms RELATIVE to the other atoms.
So, Pat, if you like, you can use
select symop=1 #always the original points
translateSelected {0 0 -1/1}
thus moving that molecule back into the unit cell. Or, if you prefer,
select symop=2
translateSelected {0 0 1/1}
which would move the other molecule in.
Have fun.
Bob
P.J. Carroll wrote:
>I have a CIF of a metal complex in which the metal is on a
>crystallographic center of symmetry. Thus the CIF only contains
>co-ordinates of half a molecule and the symmetry position -x, -y, -z
>should produce the second half. When I do a load "" {1 1 1}, this
>second half is not produced. It finally is with a load "" {2 2 2}.
>
>To see what I'm talking about, take a look at:
>
> http://macxray.chem.upenn.edu/cells/938cell.html
>
>I assume it has something to do with the co-ordinates of all the
>atoms in that second half being negative (which, then, when
>translated +1, +1, +1 should end up in the center of the original
>unit cell).
>
>
>
>Pat
>
>
>
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