[Kalzium] Proposal : use GSL/GSL-- for the linear algebra stuff

[Geoffrey Hutchison]

On Jul 26, 2006, at 2:41 PM, Benoît Jacob wrote:

> after receiving many suggestions, especially in comments on  
> Carsten's blog,
> and also googling a lot, I evaluated several linear algebra  
> packages, and my
> feeling is that we should use GSL, the GNU Scientific Library:
...
> The only drawback of GSL is that it's C-only. Fortunately, there  
> are some C++
> wrappers for GSL out there. The one that looks most promising and  
> actively
> developed is GSL--:
...

I do agree that GSL is a great library, is actively and carefully  
maintained, and has *way* more than we might want. I hadn't heard  
about GSL--, but that sounds like a good approach.

> 4) Propose to OpenBabel patches turning the vector3, matrix3x3, ...  
> classes
> into wrappers around GSL-- stuff.

I think it's a great idea and I'd be open to "convenience" functions  
for math routines on top of another library. I suspect this is a  
better effort after 2.1 is released this fall and could be part of a  
3.0 effort. (I'd certainly push for more use of Boost and other core  
libraries in Open Babel 3.0 development.)

Cheers,
-Geoff