From: Michael B. <mb...@gm...> - 2002-02-17 22:47:00
|
Hi, I had an email discussion with chemtool (2D chemical structure drawing program) upstream who said (translated from german): "Well I'm anxious if, when crystallographic formats reappear, a proper symmetry routine will be there or if it's the old SUBROUTINE BURZ from Burzlaff, thats everywhere around by now (I think there should be a library with crystallographic functions - should be found via www.ccp14.ac.uk)" He's doing crystallographic stuff in his day job, IIRC. I don't know anything about this I fear. And this is the other (which makes a lot of sense to me): "Another idea for Openbabel - For what I do, I'd really appreciate it if one could call the command-line tool through a pipe, i.e. if at least the output file could be "-" for stdout. I wouldn't have to go via temporary files then - But my C++ ignorance is so vast that I don't know how to point ofs to cout :-(" Chemtool is written in C (I pointed him to cwrap.cpp, but this does not look very universal, doesn't it?) cheers, Michael |