Re: [Jmol-users] Use of Jmol 10.2 to display unit cells

[Bob H. <ha...@st...>]

OK, here's what I would do:

Not knowing enough about what x, 1/2-y, 1/2+z really means, I would load 
a modified CIF file that only gives that particular operator and see 
what it looks like. My guess is that you can just see this yourself, 
because you are a crystallographer.

Having identified what molecule we are talking about, I would do

load "file.cif" {1 1 1}
select *;  label %N

Now I see the molecule number associated with all the atoms. Say I see 
that that is molecule 3. Then I would use:

  restrict molecule=3

to display only that molecule.

I haven't come up with a simple way of indicating "the atoms generated 
from the original atoms via the symmetry operation X"

Bob

Patrick J. Carroll wrote:

>Bob,
>         I know how to build a unit cell with Jmol 11.0 using load 
>"file.cif" {1 1 1} and how to display just the first molecule, but how do 
>I, e.g., select the molecule that's produced by the symmetry operation  X, 
>1/2-Y, 1/2+Z  so I display the two molecules related by the c-glide plane 
>as I did in:
>
>                 http://macxray.chem.upenn.edu/cells/3159glideFrame.html
>
>?
>
>
>Pat
>
>
>
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