> 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.
Yes, that's the order Jmol uses. In addition, if an H-M symbol is the only symbol given, even if there are operators, it tries to assign a Hall name. (3) is better than that! No time to detail now, but it's a sequence of tests involving knowing the intl table number, knowing the cell dimensions, identifying principal axes, etc. >> >>> 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 > ------------------------------------------------------------------------- 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
