> 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 am trying to write down a recipe that would allow anyone to energy-minimise a molecular crystal structure even if I am not there to help them. Automated via a script would be ideal, but if Avogadro works, then that's a start. Thanks for the hint. If anyone is interested in changing the castep-to-cif output in Babel, let me know and I am available to help you. Because the atomic coordinates in a .castep file must obey the symmetry exactly, any quick and dirty perception algorithm will do if you are only interested in the matrix representations of the space-group symmetry (deriving the space-group symbol from the matrices is going to be a real pain, and writing a general symmetry-perception algorithm isn't easy either). Best wishes, -- Dr Jacco van de Streek Department of Pharmacy University of Copenhagen ------------------------------------------------------------------------------ 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
