Re: [AMBER-Developers] Current state of CVS tree. (GNU Compilers)

From: case <>
Date: Thu, 4 Mar 2010 17:58:37 -0500

On Thu, Mar 04, 2010, Ross Walker wrote:
> Although it is a little disconcerting that ptraj which was once a nice clean
> C only code has now been polluted with lots of Fortran. Is there a good
> reason for this and why any new functionality was not added in C?

We are pretty committed now (mainly in NAB) to supporting mixed C/Fortran
compilation, so things should work for ptraj as well. The upside is that
we have only one version of blas, lapack and arpack, and in each case, the
"official" version of these is Fortran. Also, we can continue to maintain and
update things like pubfft without being tied to the continuing need for
conversion to C via f2c.

The downside would be for users who want ptraj but don't have a compatible
fortran compiler, or if there are enough corner cases where the new
mixed-language model causes problems that are not easily fixed. If needed,
it is easy to go back to the former model.

[I will leave aside any comments about how ptraj "was once nice clean C code";
I think you may be underestimating the fragility of all the f2c stuff that
is in version 10, not to mention other limitations of its programming model.]


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Received on Thu Mar 04 2010 - 15:00:04 PST
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