On Mon, Nov 7, 2011 at 12:05 PM, Geoffrey Hutchison <geo...@pitt.edu> wrote: > 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.
I see what you're saying. Perhaps we could screen for elements besides C,H,N,O,S -- If all atoms are common organic elements, it is probably just a molecular packing and we can stick with the primitive structure, but if there are, say, transition metals, present then the full cell is probably of interest. I should also point out that I don't work with molecular crystals very much, so my use-cases are imaginary ;-) Dave ------------------------------------------------------------------------------ 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
