From: Patrick J. C. <car...@sa...> - 2006-08-27 02:32:24
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I thought those of you who have been working on the unit cell capabilities of Jmol (and those I've bothered in the past for such capabilities!) might be interested to see some of the unit cell pages I've written. Take a look at: http://macxray.chem.upenn.edu/cells The last example is the most ambitious. These pages use Jmol 10.2. Will I need to make any changes in order to use version 11.0? The major advantage is the ability to label the unit cell axes! Keep up the great work! Patrick J. Carroll, Ph.D. Director, X-ray Facility Department of Chemistry University of Pennsylvania Philadelphia PA |
From: Bob H. <ha...@st...> - 2006-08-28 01:48:44
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Nice! No changes required, but realize that Jmol does all this by itself now. load "filename.cif" {1 1 1}; restrict within(molecule,atomno=1) #get one full unit cell; display only the first molecule set axesUnitCell; axes on #display those axes various other combinations of selecting molecules: select molecule=1 #the first molecule select water #(that water molecule) water is now automatically defined in its PDB sense and also as oxygen & connected(2, hydrogen), hydrogen & connected(oxygen & connected(2, hydrogen)) so this works in all files. etc. Patrick J. Carroll wrote: >I thought those of you who have been working on the unit cell capabilities >of Jmol (and those I've bothered in the past for such capabilities!) might >be interested to see some of the unit cell pages I've written. Take a look at: > > http://macxray.chem.upenn.edu/cells > >The last example is the most ambitious. > >These pages use Jmol 10.2. Will I need to make any changes in order to use >version 11.0? The major advantage is the ability to label the unit cell axes! > >Keep up the great work! > > >Patrick J. Carroll, Ph.D. >Director, X-ray Facility >Department of Chemistry >University of Pennsylvania >Philadelphia PA > > >------------------------------------------------------------------------- >Using Tomcat but need to do more? Need to support web services, security? >Get stuff done quickly with pre-integrated technology to make your job easier >Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo >http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 >_______________________________________________ >Jmol-users mailing list >Jmo...@li... >https://lists.sourceforge.net/lists/listinfo/jmol-users > > |