Le samedi 10 décembre 2011 à 14:12 +0100, Vincent Favre-Nicolin a écrit : > Hi, > > OK, I've added some code in order to strip the origin extension(:1 or > :2) from the HM symbol when writing using the cif, mmcif and pdb formats.
The real solution is of course to remove the extension from the HM symbol when loading the space group. And we should always check the transform list when available. In that case, we just don't need the origin, the transform list says all we need. > The only issue is for pdb files - since they do not include the > origin choice, the Hall symbol or the list of transforms, they will use > the default origin. Looks that the pdb files use the cartesian coordinates. We might find the space group just from theses and the cell parameters. I have some code for that in gcrystal. Of course, as we compare floating point values for that, we might have rounding errors, especially with very large cells. > Jean, bon courage pour le déménagement ! Thanks. Jean > @+ > 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
