Re: [Jmol-users] loading multiple unit cells and CIF files

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

I'll definitely need those files, Steve, so I can check them myself.

Bob


On Fri, Jan 30, 2009 at 8:33 AM, Stephen Hillier
<S.H...@ma...> wrote:
> Angel,
>
> thank you this is useful for me to understand how to load mutiple unit cells, but as you will see from my last post I think there is something else that has confused me as well, because different CIF files for the same mineral from reliable sources all appear to produce quite different results, and the one example that I have fund that does appears to work correctly also does not have the strangely placed atoms around the edge of the block of unit cells.
>
>
> steve
>
>
>
>>>> "Angel Herraez" <ang...@ua...> 30-Jan-09 1:56 pm >>>
> Steve, It sees to me that  instead of
> "RELOAD {444 666 1}"
> what you want may be the next menu entry,
> "RELOAD {444 666 1}; display 555;"
> Is it so?
>
> And this is what these menu entries do, respectively:
>
> save orientation; load "" {444 666 1} ; restore orientation; center;
>
> and
>
> save orientation; load "" {444 666 1} ; restore orientation;
> unitcell on; display cell=555; center visible; zoom 200;
>
> So, for 3x3x3 cells out of 5x5x5, you may try
>
> load "myFile.cif" {333 777 1} ;
> unitcell on;
> display
> cell=444,cell=445,cell=446,cell=454,cell=455,cell=456,cell=464,cell=46
> 5,cell=466,cell=544,cell=545,cell=546,cell=554,cell=555,cell=556,cell=
> 564,cell=565,cell=566,cell=644,cell=645,cell=646,cell=654,cell=655,cel
> l=656,cell=664,cell=665,cell=666;
> center visible; zoom 200;
>
> Or, if the file is already loaded, change the first line for:
>
> save orientation; load "" {333 777 1} ; restore orientation;
> etc.
>
>
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-- 
Robert M. Hanson
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