Can you e-mail me the space-groups.txt revision. For various reasons, I’m having whitespace issues when copying from the bug tracker. Thanks.
> OK, I'm quite oblivious to how Avogadro2 works. I thought the files are > loaded > using OpenBabel. For a variety of reasons, Avogadro2 uses Open Babel as a process, rather than directly in C++. So reading files is at one step removed: * Open Babel reads CIF (or whatever) and writes CML * Avogadro opens CML directly The main problem is that Open Babel wasn’t really designed for interactive editing of molecules where the types, hybridization are rapidly changing. There’s a bunch of code in Avogadro v1 that basically reset the perceived types with every edit. That led to some tricky threading/mutex issues where multiple parts of Avogadro want to change the molecule at the same time. As far as crystals, Avogadro v1 also had a *lot* of duplicated code. Some things were done in Open Babel and some in Avogadro and some in both places (e.g., wrapping fractional coordinates into the unit cell). Now there’s a bit clearer division of work. -Geoff ------------------------------------------------------------------------------ Slashdot TV. Video for Nerds. Stuff that matters. http://tv.slashdot.org/ _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
