2009/11/1 David Lonie <[email protected]>: > 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?
I think you are making it more complicated then it should be. Every vibrational mode has an IR intensity and a Raman intensity, a set of displacement vectors, and a frequency. The OpenBabel data structure should reflect this. (BTW, identification of the Raman active modes requires a symmetry analysis - selection of the non-zero intensities would be a poor approximation) - Noel ------------------------------------------------------------------------------ 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
