On Tuesday 12 September 2006 07:46, Bob Hanson wrote: > <molecule id="ci6455_I" xmlns="http://www.xml-cml.org/schema/cml2/core"; > xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"; > xsi:schemaLocation="http://www.xml-cml.org/schema/cml2/core cmlAll.xsd">> > > note the two >>
That's obviously wrong too :) > <scalar dictRef="cif:_cell_angle_gamma">90.00 > </scalar> <snip> > Problems here: > > 1) I can't find cif:_cell_angle_alpha in the xsd. Is this genuine? Yes, used to be generally used (the file comes from Peter). But incorrect nevertheless... the _ in '_cell' is not allowed. > 2) Jmol isn't set up to read the operator matrices like this. (Although > it can reconstruct the Jones Faithful notation from them if it did.) CML > should support Jones Faithful -- people should not be required to > convert this simple-to-parse information into matrix format. Besides, > it's more precise in its more mathematically correct fractional form: > "x-5/6". Indeed. The used convention is really outdated. Egon -- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- 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-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
