From: Robert H. <ha...@st...> - 2011-09-14 10:00:19
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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 <ang...@ua...> > > 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, > > > ------------------------------------------------------------------------------ > BlackBerry® DevCon Americas, Oct. 18-20, San Francisco, CA > Learn about the latest advances in developing for the > BlackBerry® mobile platform with sessions, labs & more. > See new tools and technologies. Register for BlackBerry® DevCon today! > http://p.sf.net/sfu/rim-devcon-copy1 > _______________________________________________ > Jmol-users mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users > -- 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 |