OK, that's in for 11.5.41. For some reason the reader was set up to round that charge. I consider it a bug. Fixed also for 11.4.5.
Bob Michael Sternberg wrote: >On Jun 16, 2008, at 10:28 , Michael Sternberg wrote: > > >>I like the XYZ format for its simplicity and >>flexibility in optionally conveying auxiliary scalars and vectors. >>In Jmol, however, only integers are recognized (as formal charges), >>whereas Rasmol (and, I do believe Xmol) is fine with pretty much any >>float value. >> >> > > >PS: Hmm, I have access to a system still capable of running >Xmol-1.3.1 ;-) > > $Header: /g/src/prod/xmol/src/clients/xmol/RCS/xmol.c,v 2.0 >1993/05/11 16:43:28 jc Exp $ > >Still, I did some data archaeology and found already on the net: > > >XYZ(5MSC) man page: > > http://www.ccl.net/chemistry/resources/messages/1996/10/21.005-dir/index.html > >Sample file with fractional charges: > http://www.ccl.net/cca/software/SOURCES/FORTRAN/molden/test/reacpth.xyz > (This gets installed in the XMol distribution as: /usr/local/lib/ >xmol/examples/reacpth.xyz ) > > >G94-to-XYZ converter in C: > > http://web.archive.org/web/20000120031517/www.msc.edu/msc/docs/xmol/v1.3/g94toxyz.c > > The format in the output loop is: > fprintf(stdout, "%s\t%f %f %f %f\n", ap->type, ap->x, ap->y, ap->z, >ap->charge); > > >Regards, Michael > >------------------------------------------------------------------------- >Check out the new SourceForge.net Marketplace. >It's the best place to buy or sell services for >just about anything Open Source. >http://sourceforge.net/services/buy/index.php >_______________________________________________ >Jmol-developers mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-developers > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr 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 ------------------------------------------------------------------------- Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://sourceforge.net/services/buy/index.php _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
