Dear OpenBabel developers, I am trying to convert CASTEP output (*.castep) to a .cif file. My .castep file is a crystal structure, including space-group symmetry. When I convert it to .cif with OpenBabel 2.3.1, all this information has disappeared and I cannot visualise the structure in the cif. The remaining information is not enough to rebuild the structure.
The following three points would need to be addressed: 1. Instead of Cartesian coordinates, fractional coordinates must be used in the .cif file. 2. The space-group symmetry must be added to the .cif file. 3. Ideally, only the asymmetric unit must be retained in the .cif file, ideally with the same atoms and in the same order as the original cif file (before energy-minimisation), but that information is probably lost. The directory with the .castep file in it is guaranteed also to have the corresponding .cell and .geom files present, which might be helpful. I have ample experience with scientific software development (C++ and FORTRAN) within the crystallographic field so I would be able to provide e.g. algorithms, but I have never used OpenBabel before and I have never seen the source code, so I would need help. If anyone is interested in trying to address these points, please contact me. Best wishes, -- Dr Jacco van de Streek Department of Pharmacy University of Copenhagen ------------------------------------------------------------------------------ LIMITED TIME SALE - Full Year of Microsoft Training For Just $49.99! 1,500+ hours of tutorials including VisualStudio 2012, Windows 8, SharePoint 2013, SQL 2012, MVC 4, more. BEST VALUE: New Multi-Library Power Pack includes Mobile, Cloud, Java, and UX Design. Lowest price ever! Ends 9/20/13. http://pubads.g.doubleclick.net/gampad/clk?id=58041151&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
