On 01/31/2014 02:20 AM, Geoffrey Hutchison wrote: >> Probably "fixed-width" format, at least that's how I read it.
Thanks a lot for the format line! It will allow me to write a more robust and faster parser for my program. > In that case.. Yes. Here's the format (in code): >> snprintf(buffer, BUFF_SIZE, "%s%5d %-4s %-3s %c%4d >> %8.3f%8.3f%8.3f %11.8f%8.3f %2s \n", >> het?"HETATM":"ATOM ", >> i, >> type_name, >> the_res, >> the_chain, >> res_num, >> atom->GetX(), >> atom->GetY(), >> atom->GetZ(), >> atom->GetPartialCharge(), >> etab.GetVdwRad(atom->GetAtomicNum()), >> element_name); > > > Hope that helps, > -Geoff > -- Best regards, Francois Berenger. ------------------------------------------------------------------------------ WatchGuard Dimension instantly turns raw network data into actionable security intelligence. It gives you real-time visual feedback on key security issues and trends. Skip the complicated setup - simply import a virtual appliance and go from zero to informed in seconds. http://pubads.g.doubleclick.net/gampad/clk?id=123612991&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
