On 05/02/2012 19:16, Ian Kirker wrote: > So, I've been working on a fuller Turbomole format reader (I won't > promise anything, I'm pretty new to proper C++ and it's probably going > to take me a Good While to get to finishing it if I do), but there are > two things Turbomole does which I felt might be an issue: > > 1) Turbomole input/output files are just called "control" -- you have > to run each separate Turbomole calculation in a separate directory, > and there's no file extension. I'm guessing this might be a problem > somewhere, but I'm not sure where.
> 2) The "control" files can specify additional files where information > is, and this is critical for reading output, since while you do get an > output stream (which isn't directed to a file by default) the crucial > information for things like orbital rendering, SCF energies, and > vibrational modes are stored back in segments of the control file/s. > > Now, I've written (functional but not really danger-proof) code to > find and retrieve the data to handle (2), but I wanted to check > whether opening extra files was viewed as a legitimate activity for > format reading plugins to perform before I went any further, so I'd > welcome opinions on this, or a link to a document containing what > format plugins should and shouldn't do if there's one. Although I'm not familiar with it, vaspformat seems to use a specified directory to open multiple input files in the way you suggested. It might be more difficult if you wanted to read more than one set of input files, because OpenBabel can use a queuing system when converting multiple molecules. A file extension is not needed. When the format is used in OBConversion in C++ etc. it needs to be explicitly specified and on the commandline the -o option is used. Apart from exampleformat.cpp, I don't think there is any other documentation on writing formats. Chris ------------------------------------------------------------------------------ Try before you buy = See our experts in action! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-dev2 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
