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

[Kutzner, Carsten]

Thanks to both of you, I got it working!

Carsten


> On 21. Sep 2017, at 16:17, Teemu Murtola <teemu.murtola at gmail.com> wrote:
> 
> 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
> 
> 
> 
> --
> 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.
> --
> 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.
> -- 
> 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.