Hi! First off, I strongly suggest trying the development “master” from Git, which has a number of improvements to CIF support.
> 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. I’m fairly confident that #1 and #2 are addressed. I’m about 80% confident #3 is already addressed, but if not it’s fairly easy to address the code. > 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. We can *definitely* help you. First off, get the Git repository: https://github.com/openbabel/openbabel Try compiling that. I don’t see the space group support in src/formats/casstepformat.cpp but with an example file and a few minutes with C++ that can be solved. Thanks and best regards, -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=60133471&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
