From: Dr P. Murray-R. <pm...@ca...> - 2004-10-17 22:40:37
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On Oct 17 2004, Miguel wrote: > Peter & Miguel wrote: > >> > - translation. By default Jmol moves all the atoms into the unit > >> > cell (0,0,0)-> (1,1,1). > >> > >>Q: Do these files have cartesian coordinates or fractional coordinates? > > > > CIFs normally have fractionals > > > > > >>Q: Can you send me a small sample file off-list? > > > > attached > > Peter, > > I do not see that Jmol is moving all the atoms into the unit cell. > > This sample file contains some atoms that negative y and z fractional > coordinates. > > When I say 'set unitcell on' in Jmol I see that there are atoms outside > the box. > > Also, I took a brief look at the code and I don't see any place where this > type of translation is taking place. It is possible that we have an unusual setting for Jmol - if so I apologize. I don't have the file immeddiately so I've copied Billy. Billy can you send Miguel a page where all the atoms are packed into the cell - include the HTML and the CML (and also note the version of applet) Thanks P. > > Please advise. > > > > Miguel > > > ----- > Open Source Molecular Visualization > www.jmol.org > mi...@jm... > ----- > > > > ------------------------------------------------------- This SF.net > email is sponsored by: IT Product Guide on ITManagersJournal Use IT > products in your business? Tell us what you think of them. Give us Your > Opinions, Get Free ThinkGeek Gift Certificates! Click to find out more > http://productguide.itmanagersjournal.com/guidepromo.tmpl > _______________________________________________ Jmol-developers mailing > list Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-developers |