Bob, Thank you for the quick fix! I downloaded and tested 11.5.41. Scalars with a decimal(!) are recognized as partial charges, and "select" and "color" can operate on them. Great!
Regards, Michael On Jun 16, 2008, at 13:15 , Bob Hanson wrote: > 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 ------------------------------------------------------------------------- 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
