[gmx-developers] New analysis library?

[Marc Baaden]

>>> David said:
 >> I am considering to modularize the gromacs analysis tools,[..]
 >> Anyone think this is a silly/useless idea? Other criticism?

I think it is an excellent idea.

Nevertheless, one could maybe go one step further than to modularize
the whole program. For instance - just as an example - if all functions/
subroutines that are applicable to a set of coordinates were available
as library function (eg calc. distance, angle, COM, dipole, &c., &c.),
it would make it quite easy to write a custom analysis framework.

To give a more concrete example, I have played around with a kind of
interactive analysis framework, using bison+yacc to create a simple
language and then call analysis functions in a loop over a trajectory
with them.
You can then
include simple functions like addition, multiplication and whatever,
and calculate specific equations of your distances, angles, etc.
Unfortunately I didn't have time to really pursue this, but a modular
library would make it exteremely easy.

 >> I would also like to sollicit your help: it would actually be quite
 >> simple: move all the code in a certain program to a function, and pass
 >> all the right parameters to it.

Having just changed my job, I am a bit busy, but I might still find time
to help. If I were to give a little hand, how could we do that (eg sharing
the work without doing things doubly) ?

Cheers,
Marc

-- 
 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden at smplinux.de      -      http://www.marc-baaden.de
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