> So the .cif output from .castep files in OpenBabel is very close to useful, > but some more changes are needed. I can provide examples, but the first > decision that needs to be taken is where the space-group information is > coming from: is it taken from the .cell file (i.e. a different file than that > indicated by the user), is it derived from the .castep file (that would > require a symmetry perception algorithm) or is the user responsible for > switching on the option that the space-group symmetry is written to the > .castep file (this can only be done by increasing the verbosity, so it would > lead to lots of other debug output being written out as well). > > Using a symmetry perception would be the most general way, but would require > quite a bit of coding if this is not already available somewhere.
Are you trying to automate this? Avogadro v1.1 uses Open Babel for import/export and includes space group symmetry perception. So in theory, you should be able to read a .castep file in Avogadro, use the "Perceive Spacegroup" command and then write a CIF. There's also a "Reduce Cell" command to create a primitive unit cell. I don't have any .castep files to verify this, but certainly I've done this from other solid-state simulation tools. Hope that helps, -Geoff ------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60135031&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
