Yes. Everything you can do with LOAD you can now do with inline data. Just
use the jmolScript function and carry out the following script (shown here
with XYZ data):
LOAD DATA "model"
3
testing
H 1.0 0.490 1.558
H 1.0 0.494 0.040
O 1.0 1.006 0.828
end "model" FILTER "whatever"
Or, for example, to add a single atom to a crystal model:
set appendNew false
LOAD DATA "append"
1
one single atom added at the proper place, in xtal coordinates
Na 0.5 0 0.5
end "append" {1 1 1} spacegroup "" unitcell ""
Bob
2011/9/14 Herráez Sánchez Ángel <[email protected]>
>
> Hi all
>
> I have a web application where a text string (MOLfile data format) in a
> textbox is loaded into Jmol using jmolLoadInlineScript().
> Since the data is 2D, I have trouble with 3-substituted carbons, which are
> taken by Jmol to be sp2 and so no H is added to them. (I need the Hs for
> subsequent 3D minimization)
>
> We discussed this before and the cure is to use 'load myFile.mol filter
> "2D" ' to instruct Jmol to make a proper H addition.
> However, I am not loading the model from a file, so...
> Is there a way to apply the 2D filter in loadInline?
>
> Thanks,
>
>
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--
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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