On Mon, Jul 18, 2011 at 11:26 AM, <[email protected]> wrote:
> One last quick question related to this:
>
> Once Jmol has loaded a molecular view, is there any way of knowing whether
> the
> model is polymeric? I've looked at the modelinfo properties etc but cant
> see anything obvious (please forgive me if I missed something though).
>
> The reason I ask is because for organometallic polymers I need to tailor
> the
> molecular view, so have to reload {xxx xxx x} etc. (which can be slow, and
> obviously totally unnecessary if the model isnt polymeric in the first
> place).
>
>
AFTER loading, you can check to see if there is a unit cell. But I don't
know that that defines "polymeric." No way to know anything about a file
until you load it. However, you can inspect the contents of the file without
loading it in Jmol:
x = load("xxxxx.cif")
if (x.find("....")){.....}
etc.
So if you know something about the file format, you can perhaps look for
things before you load the file.
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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