[gmx-developers] Trade-offs between encapsulation and low level modifications of class variables.

[David van der Spoel]

On 28/10/16 23:24, Berk Hess wrote:
> Hi,
>
> Have you seen my external pull potential functionality change
> (28013db1c1515f01c4d4acd64eb510ead4fef2db)?
> I don't know if it's something like that that you would need, or you
> would rather have a general framework to modify mdp parameters on the fly.

Thanks, that looks interesting too. It would be good to reconcile these 
approaches - the pull code is in a sense the ultimate applied force.

In fact other things may be interesting to modify too on the fly, like 
charges and force field parameters. This is possible still by hacking 
the C-structures even though it is not elegant.

Not sure whether it may be better to open a redmine than have a mail 
discussion?
>
> Cheers,
>
> Berk
>
> On 10/28/2016 08:06 PM, David van der Spoel wrote:
>> Hi,
>>
>> recently (over the last year) I have been working on the electric
>> field code as a template for other applied forces. Teemu has done tons
>> of work commenting, cleaning up and adding more patches with the
>> result that we now almost have a complete framework for reading e.g.
>> MDP and TPX files with the same code (correct me if I'm wrong), and a
>> JSON mdp file should be doable in the near future as well.
>>
>> In the process lots of encapsulation has been done of the type "bare
>> outside class interface with Impl_ for the details". Obviously this
>> has many advantages like decluttered interfaces and modularization.
>>
>> However, part of the rationale for my changes was to be able to modify
>> e.g. the electric field parameters from a program (not mdrun) and
>> re-evaluate the energy and dipole of a molecule, which would yield the
>> polarizability. The functions to do this are now not accessible
>> anymore, except by faking reading a new MDP input, and even that is
>> not possible anymore outside readir.cpp since the last few patches
>> (most of which I approved :) ).
>>
>> There may be similar cases, where one would like to change variables,
>> like steered MD, certain free energy schemes or analysis tools. I'm a
>> bit at a loss how to deal with this, would be great to have some
>> feedback on this.
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se