On Wednesday 20 of August 2014 21:06:56 Defusco III, Albert A wrote: > Good afternoon everyone, > > I am working on getting porting the crystallography extension and space > group support into Avogadro 2. What is missing from Avogadro 2 is a look-up > of rotation matrices and origin shift vectors for a given space group. Do > you believe it is possible to extend Sgplib so that I can get these > quantities when specifying just the space group (either Hall symbol/number > or international symbol/number)? >
This data is available in OpenBabel, which Avogadro already uses. Although the bug I posted against its database is not yet marked closed... > > Here's what I've done so far > > 1. I have added support for rotation matrices and origin shift vectors in > Avogado2's UnitCell class and added a fillUnitCell method to > crystaltools.cpp. A filled unit cell can then be given the the Spglib > routines for further action. (The rotation matrices and origin shift > vectors are only available if read from a cml file where they have been > specified in <transform3> child nodes of <symmetry>.) > > 2. Once a filled unit cell is generated all AvoSpglib/Spglib routines are > nearly unchanged when ported into Avogadro2. > OK, I'm quite oblivious to how Avogadro2 works. I thought the files are loaded using OpenBabel. That's how Avogadro1 works. In that case, the unit cell data is read by OpenBabel and is available in other formats besides cml (I use CIF). This is then used in Avogadro's CrystallographyExtension::fillUnitCell(). Is there a reason to do it differently in Avogadro2? Regards Jure ------------------------------------------------------------------------------ Slashdot TV. Video for Nerds. Stuff that matters. http://tv.slashdot.org/ _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
