Hi everyone, I've got the crystallography features nearly completed in Avogadro 2 in my spg branch on Github (https://github.com/AlbertDeFusco/avogadrolibs/tree/spg) and I just wanted to give you guys an update on what I've been up to.
Below are menu entries for the features that I have working. Each new feature in the Crystal and Build menus is available through Avogadro::Core::CrystalTools. The qtplugins just pass pointers to molecules and unitcells around. I will probably add a command line tool in the near future for many of these features. The "Set Space Group" dialog is not yet completed. I have the back-end routines, but I haven't gotten the UI finished. I'm using this CrystalMaker snapshot as a guide (http://avogadro.cc/wiki/CrystalMaker). There are some tricky things with QColumnView I haven't worked out yet. If you guys have an example I can work from that would be greatly appreciated. As in Avogadro1 many of the crystallography features require spglib. For now I have just copied the full spglib repo into the avogadrolibs/thirdparty directory and soft-linked it into avogadrolibs/avogadro/core directory so I can get it to build easily for me. Do you guys have a tutorial for using the CMake thirdparty features? I wasn't able to make much use of it at the moment. Crystal -->Wrap Atoms to Unit Cell -->Rotate to Standard Orientation -->Scale Cell Volume -->Reduce Cell (Niggli) -->Set Space Group... -->Fill Unit Cell -->Perceive Space Group -->Reduce to asymmetric cell -->Reduce to primitive lattice -->Symmetrize Crystal Build -->Build Super Cell... -->Build Slab... Albert ------------------------------------------------------ Albert DeFusco, Ph.D. Research Assistant Professor Technical Director, Center for Simulation and Modeling University of Pittsburgh Pittsburgh, PA 15260 412-648-3094 http://www.pitt.edu/~defusco http://www.sam.pitt.edu ------------------------------------------------------------------------------ Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration & more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=157005751&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
