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

[Teemu Murtola]

You don't need to transform the value at all. EnumOption should be able to
parse directly a string value. You may want to add something to the
transform class to make expressing such a "move-only" transform less
verbosely.

Teemu

On Thu, Sep 21, 2017, 16:53 Mark Abraham <mark.j.abraham at gmail.com> wrote:

> 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
>>
>>
>>
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