On 19-10-2006 9:08, [EMAIL PROTECTED] wrote: > disregarding the underscore is no problem. It is just extraneous, right? > Bob,
Not so much disregard as simply transform it to a space. > also, Jmol should ignore this name and simply read the symmetry operator > information in those files. No? > If the explicit operators are present they should take precedence. I think the order should be: 1) operators 2) Hall symbol 3) H-M symbol, space group number with no effort to reconcile disagreements. > >> Unfortunately CIFs produced with Crystallographica >> http://www.crystallographica.co.uk/ appear to have optional underscores in >> the Hall symbol which cause 10.9.80 to fail silently eg: >> >> _symmetry_space_group_name_Hall '-P_2' >> >> This underscore is equivalent to a space according to the CIF spec: >> http://www.iucr.org/iucr-top/cif/.checking/symmetry_checklist.html >> and is only needed if the symbol is not enclosed in quotes. >> >> In general, if the Hall space group symbol is not recognised perhaps Jmol >> should fall back on the H-M symbol. And if explicit operators are given >> these should be preferred. >> Alan, What does vcif say about these files? Rich ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
