load http://wetche.cmbi.ru.nl/organic/cyclohexane/jm/chxinv.xyz for (var i = 1; i < 35; i++) { var j = i+1;compare {model=j} {model=i} ROTATE TRANSLATE 0.0 }
There are 35 models. This runs through the models, rotating and translating each model to be the best match to the previous model in the set. Originally written for aligning proteins, it turns out the COMPARE command does a pretty fair job with simple reactions as well. Bob On Mon, Feb 28, 2011 at 6:52 PM, Otis Rothenberger <osrot...@chemagic.com>wrote: > Bob, > > I can get the translated coordinates and frame adjustments from the state > script of your page, so I have no problem loading your adjusted data for > Hen's file. But I have looked at that file for years and said, "Boy I'd like > to translate the those coordinates." > > So, just as a Jmol learning exercise, how'd ya do it? I don't mean the > details - just some gentle pointers. > > Otis > > -- > Otis Rothenberger > Department of Chemistry > Illinois State University Normal, IL 61790-4160 > http://chemagic.org > > > > > > > > ------------------------------------------------------------------------------ > Free Software Download: Index, Search & Analyze Logs and other IT data in > Real-Time with Splunk. Collect, index and harness all the fast moving IT > data > generated by your applications, servers and devices whether physical, > virtual > or in the cloud. Deliver compliance at lower cost and gain new business > insights. http://p.sf.net/sfu/splunk-dev2dev > _______________________________________________ > Jmol-users mailing list > Jmol-users@lists.sourceforge.net > 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
------------------------------------------------------------------------------ Free Software Download: Index, Search & Analyze Logs and other IT data in Real-Time with Splunk. Collect, index and harness all the fast moving IT data generated by your applications, servers and devices whether physical, virtual or in the cloud. Deliver compliance at lower cost and gain new business insights. http://p.sf.net/sfu/splunk-dev2dev
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