From: Dr P. Murray-R. <pm...@ca...> - 2004-10-17 22:35:03
|
On Oct 17 2004, Miguel wrote: > > > I have done that. But it's not Cambridge that has the problem (CCSD), > > it's the inorganic chemistry structure database (ICSD) out of > > Karlsruhe. I pointed them to > > http://journals.iucr.org/iucr-top/cif/spec/nonvalues.html > > > > Probably something we should look at carefully ourselves. > > Based upon reading this spec it looks to me that missing atom coordinates > should be '?' (unknown) instead of '.' (inapplicable) I agree. However the semantics of these values is still slightly unclear to me. > > I will take a look at the CifReader and make it ignore atoms which have > either '?' or '.' in as an atom coordinate. That looks a good idea. I am not sure how common it is... but if the ICSD uses it it's probably worth considering P. > > > Miguel > > > > ------------------------------------------------------- This SF.net > email is sponsored by: IT Product Guide on ITManagersJournal Use IT > products in your business? Tell us what you think of them. Give us Your > Opinions, Get Free ThinkGeek Gift Certificates! Click to find out more > http://productguide.itmanagersjournal.com/guidepromo.tmpl > _______________________________________________ Jmol-developers mailing > list Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-developers |