OK, I hereby institute a new file format. "isotope-xyz" -- XYZI -- (or, if you prefer, "Hanson's format")
same as XYZ, but you can use an isotope number prefix to the element symbol: 13C 12C 2H etc. :) Nicolas Vervelle wrote: >I think that we should not modify standard file formats to add our own >features. >We should keep the formats as they are supposed to exists without addition. > >Bob Hanson wrote: > > >>no, of course not. This would be, ah, xyzi ! >> >>Nicolas Vervelle wrote: >> >> >> >> >>>Bob Hanson wrote: >>> >>> >>> >>> >>> >>>>Does anyone know what different file formats use to designate isotopes? >>>>I guess PDB uses "D" but what about other isotopes. >>>> >>>>I'm thinking of extending the XYZ reader to accept them like this: >>>> >>>>13C 3.4 5.6 7.8 >>>>C 2.3 4.4 4.4 >>>>12C 3.2 3.3 3.3 >>>> >>>>Then at least we can have something to work with. >>>> >>>> >>>> >>>> >>>> >>>> >>>Are you sure that the XYZ format is supposed to have isotopes number ? >>> >>>Nico >>> >>> >>>------------------------------------------------------------------------- >>>Take Surveys. Earn Cash. Influence the Future of IT >>>Join SourceForge.net's Techsay panel and you'll get the chance to share your >>>opinions on IT & business topics through brief surveys -- and earn cash >>>http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV >>>_______________________________________________ >>>Jmol-users mailing list >>>[email protected] >>>https://lists.sourceforge.net/lists/listinfo/jmol-users >>> >>> >>> >>> >>> >>------------------------------------------------------------------------- >>Take Surveys. Earn Cash. Influence the Future of IT >>Join SourceForge.net's Techsay panel and you'll get the chance to share your >>opinions on IT & business topics through brief surveys -- and earn cash >>http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV >>_______________________________________________ >>Jmol-users mailing list >>[email protected] >>https://lists.sourceforge.net/lists/listinfo/jmol-users >> >> >> >> >> >> > >------------------------------------------------------------------------- >Take Surveys. Earn Cash. Influence the Future of IT >Join SourceForge.net's Techsay panel and you'll get the chance to share your >opinions on IT & business topics through brief surveys -- and earn cash >http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV >_______________________________________________ >Jmol-users mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-users > > ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
