Re: [AMBER-Developers] mdgx API--how should I handle struct declarations in mdgx.h?

From: David A Case <>
Date: Sat, 27 Apr 2013 16:00:53 -0400

On Fri, Apr 26, 2013, wrote:
> One option, perhaps, would
> be to have make "cat >>" all of the ???DS.h header files (where all my
> DataStructs are stored) and then cat the declarations of the functions I
> wish to expose into mdgx.h, creating that file at run time rather than
> have it reside in the AmberTools/src/mdgx/ directory as something that is
> purely manually edited.

This sounds like a good approach to me, especially if there is really a nearly
1-to-1 relation between the info in the ???DS.h headers and the info you wish
to expose to the API.

But remember that once to actually publish the API, you loose a lot of the
current flexibility you have to just change the structs whenever you want:
eventually there needs to be some mechanism to alert downstream users about
such changes. But that's a bridge that can probably be crossed later.


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Received on Sat Apr 27 2013 - 13:30:02 PDT
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