> Is the problem with a filled molecular crystal cell just that it's > difficult to see what's going on (too much info)?
That's part of it, but also users often just want "the experimentally-derived" molecular structure. So maybe I synthesize a compound, get the x-ray structure and a CIF. I don't want the full unit cell -- I probably just want the molecule to paste into a manuscript or presentation, or maybe to submit to Gaussian. So there really are two different use cases -- I'm opening a file because it has x-ray defined coordinates of my molecule VS I'm opening a crystal and want to see the whole unit cell. Thus the need for a decent heuristic. It won't always work -- I might open benzene and want the whole unit cell, or I might want the primitive coordinates for YBCO. Fortunately, we have ways of handling that already. I just want the default experience to be good. Hope that makes sense. -Geoff ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
