Hi Patrick, thanx for your nice email. Sorry for not replying earlier. I am very busy it the moment writing articles.
On Thursday 25 September 2003 16:15, Patrick J. Carroll wrote: > My wish for Jmol would also include another type input file - the CIF. > This is a "Crystallographic Information File" which is the most popular way > of archiving X-ray crystallographic structures - most chemical journals > require submission of the CIF with any publication that includes an X-ray > structure. I've added a CIF/mmCIF reader which reads unit cell and atomic coordinate, nothing else yet... It also doesn't apply the space group symmetry operations. This is yet to be implemented in CDK. I've tested it on the CIF example in the IUCR CIF guide, and on a mmCIF from the PDB database (1CRN). This IO filter will be available in v8 to be released early this week. > With the CIF as input, Jmol would have available to it the > estimated errors in the atom coordinates, so when the Jmol application is > used to measure a bond distance or angle, it could display the estimated > error (which is very important in crystallographic publications) as a > number like "1.542(3) A", where the "(3)" indicates the estimated error is > .003 A. This could be done using atom coloring. Would that be sufficient? > I have noticed one "bug" in the Jmol application - I'm not able to change > any of the "atom properties" available on the "Edit" menu. One of the > things I would like to do is draw the hydrogen atoms smaller than they are > done now. This could be done by adjusting the van der Waals radius in "atom > properties". Yes, that function was lost in version v6 or v7, and I have not been able to restore it yet... it's filed as a bug on SF (I think ;). I am sorry for the inconvenience. You can still save the table, and then edit it by hand using a text editor. The file is save in $HOME/.jmol/. I'll come back on the other two points. Egon -- PhD Molecular Representation in Chemometrics Laboratory of Analytical Chemistry http://www-cac.sci.kun.nl/people/egonw.html ------------------------------------------------------- This SF.net email is sponsored by: SF.net Giveback Program. SourceForge.net hosts over 70,000 Open Source Projects. See the people who have HELPED US provide better services: Click here: http://sourceforge.net/supporters.php _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
