Hi, As some of you know, in the long-awaited v1.1 release, there's significantly improved solid-state and CIF support. This is, in no small part, due to work by David Lonie and his crystallography extension.
To further improve, I'm thinking of a heuristic when reading CIF (and other) crystallography files to separate between "molecular crystals" and solid-state crystals. * For molecular crystals the user often (but not always) wants the primitive unit cell -- just an isolated molecule. To fill out the entire cell, it's OK to have a separate command. * For solid-state crystals, the user usually wants to see the entire unit cell, including all symmetry-defined positions. Now this type of heuristic seems to be in use by other programs like Mercury (from the CCDC) and CrystalMaker, IIRC. I'm proposing that when Avogadro reads a file (through File -> Open) it decides if it's likely a molecular crystal if: * There's a unit cell (i.e., it's a crystal) * It has at least one carbon, AND at least one hydrogen in the primitive cell * OR it has at least five carbons (e.g., benzene, pyridine, etc. with no hydrogens defined) in the primitive cell I'm open to suggestions -- I'd like to include as many molecular crystals without picking up carbonates or carbides. Thoughts? -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
