> On Fri, 20 Feb 2004 12:28:47 -0500, RichBall wrote >> On Fri, 20 Feb 2004 18:22:29 +0100 (CET), Miguel Howard wrote >> > >> > Q: The XXX numbers that designate the atom in the asymmetric unit >> ... do they start numbering with 0 or start with 1? >> > >> > Q: Same questions for the ZZ symmetry numbers ... do they start with >> 0 or start with 1? >> > >> Both start with 1 (and if they are not present they default to 1 -- >> fortran convention). > > Actually, there is no default for the atom number -- it has to be there > (oops :-))
Good! Then how about this: It seems to me that we would need some powerful selection commands to easily select things for coloring, etc. we could use the zero values as a wildcard So, 00055500 (or 55500) would represent the entire unitcell. And, we could use 0 in the YYY numbers to represent wildcards in the X/Y/Z planes. So, 00050500 could represent the entire 'sheet' of unitcells along the Y dimension. This 'crystal' operator would participate in regular atom expressions, so could be combined with other things. select crystal(55500) and niobium Q: Does that work? Q: Is this functionality actually needed? Q: what should the operator be called? Q: are there alternate nomenclatures in the running? Miguel ------------------------------------------------------- SF.Net is sponsored by: Speed Start Your Linux Apps Now. Build and deploy apps & Web services for Linux with a free DVD software kit from IBM. Click Now! http://ads.osdn.com/?ad_id=1356&alloc_id=3438&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
