[gmx-developers] IMdpOptionProvider: How to read enum-style options from the .mdp ?

[Mark Abraham]

Hi,

I had a go at that as part of
https://gerrit.gromacs.org/c/6485/2/src/gromacs/mdtypes/legacymdp.cpp.
Teemu had some initial feedback for me (thanks), but I haven't followed up
yet. (We've refactored some of the related stuff since then.)

Basically, I used some adapter functions stringToEnum() and vice-versa.
You're using an enum class it seems, but the same kind of approach should
still work.

Mark

On Thu, Sep 21, 2017 at 2:50 PM Kutzner, Carsten <ckutzne at gwdg.de> wrote:

> Dear developers,
>
> I want to read in an additional option from the .mdp file that is entered
> as a string and
> is one of several choices. How should/can such enum-style options be
> implemented within
> the IMdpOptionProvider framework? An example would be a temperature
> coupling
> option with possible values
>
> mytcoupl = no  ; or andersen, or v-rescale, ...
>
> I have defined
> enum TempCouplType { tc_none, tc_andersen, tc_vrescale };
> const char *const TempCouplDesc[] = { "no", "andersen", "v-rescale" }
>
> The following three methods need to be implemented:
> 1) buildMdpOutput()
> 2) initMdpOptions()
> 3) initMdpTransform()
>
> in (1) I use
> TempCouplType myTcoupl = 1; // e.g.
> builder->addValue<string>("tcoupl", TempCouplDesc[myTcoupl] ); // outputs
> "tcoupl = andersen" in mdout.mdp
>
> in (2)
>
> section.addOption(EnumOption<TempCouplType>("mytcoupl").enumValue(TempCouplDesc).store(&myTcoupl));
>
> for (3) at the moment I use the following, which allows me to put
> _integers_ in the .mdp,
> but not _strings_ as I would like to:
>
> IKeyValueTreeTransformRules *rules;
>
> rules->addRule().from<string>("mytcoupl").to<int>("/special-section/tcoupl").transformWith(&fromStdString<int>);
>
> Thanks for any hint!
>   Carsten
>
>
>
> --
> Gromacs Developers mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers
> or send a mail to gmx-developers-request at gromacs.org.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20170921/a5af010e/attachment.html>