It should be possible to implement, just I' missing time now (changing home soon). Anyway, the indexation will still require the ":n" field appended to the HM symbol.
Regards, Jean Le samedi 10 décembre 2011 à 00:31 +0100, Vincent Favre-Nicolin a écrit : > Hi Jean, > > I tried to fix bug #3453452: > https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3453452&group_id=40728 > > What happens is that there are CIF's using a DDL2 description which > include only the HM symbol, and a "IT_coordinate_system_code" which > specifies the origin choice (e.g. "P 4/n m m:2") > > I could handle that by appending ":1" or ":2" to the HM symbol, > which would work with the spacegroup implementation as alternate origin > choices are listed. But it is ugly because the ":1" extension gets stuck > with the HM symbol, and therefore remains with any format that exports > the HM symbol, so my solution (currently in svn HEAD) is not a very good > one, to say the least (it exports a wrong HM symbol in cif, pdb...) > > So would it be possible for the spacegroup class to add another > member to store the IT_coordinate_system_code, and when it is either "1" > or "2", choose the correct spacegroup (already in spacegroups.txt), > while returning the correct HM symbol, without ":1" or ":2" ? > > Vincent ------------------------------------------------------------------------------ Learn Windows Azure Live! Tuesday, Dec 13, 2011 Microsoft is holding a special Learn Windows Azure training event for developers. It will provide a great way to learn Windows Azure and what it provides. You can attend the event by watching it streamed LIVE online. Learn more at http://p.sf.net/sfu/ms-windowsazure _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
