On Jun 8, 2010, at 11:20 AM, Andrew Dalke wrote: >> There is automatic recognition of which of several computational >> chemistry programs a .out and .log files came from. > > My understanding of the format support, admittedly incomplete, is that one > specifies the format, and that's mapped to the proper shared library. There's > nothing which arbitrates which shared library to use. So I assume here you > mean there's a single shared library which understands different .out and > .log files?
No. There's a shared library which "sniffs" the appropriate shared library to load and passes the file on. The "outformat" will recognize: * GAMESS-US * Gaussian * MOPAC * PWSCF * GULP * Q-Chem * ADF * NWChem * MPQC * Molpro * Jaguar There's no reason the code can't support more detection patterns, but these are the easiest, since they declare at the start of the file, and many QM users use a generic extension like .out or .log. Hope that helps, -Geoff ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
