On Sun, Nov 1, 2009 at 10:22 AM, Konstantin Tokarev <[email protected]> wrote: > OpenBabel is able to read Raman activities from Gaussian output, but, as far > as I understood, it stores read activities to the same type of object as used > to store IR intensities (OBVibrationData) > > It would be useful to have ability to distinct, what type of intensities is > stored in that object. In this case program, linked with OB, will be able, > for example, to show user what type of spectrum was read
That sounds like a useful idea -- I might take a look at doing this later (NSF proposal due tomorrow! :-) ). I can think of a couple of different ways that this could be done, the two that make sense to me are: 1) Create a third vector that stores an enum value that indicates if the vibration is IR, Raman, Both, None, or Unknown. This way codes that don't specify whether a mode is IR or Raman active can still populate the vector with Unknown values. 2) Add six new vectors, 3 for IR frequencies, intensities, and displacements and another 3 for Raman frequencies, intensities, and displacements. Then you could just get the Raman frequencies with OBVibrationData::GetRamanFrequencies(), etc. This would be quite redundant, though. Or, a mix of the two options should work, and I like this the best: Create the enum vector, and add convenience functions such as GetRamanFrequencies() that will create a new vector with only the raman active modes and return them. Does anyone have any other input for how this could be handled? Dave ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
