[gmx-developers] options file handling in master

Alexey Shvetsov alexxy at omrb.pnpi.spb.ru
Fri Nov 8 18:41:47 CET 2013


David are you going to implement sfactors as xml file like it was done 
in sassena?

PS I wanna submit reimplementation of g_sans using new api after you 
WAXS stuff will be merged

David van der Spoel писал 08-11-2013 17:47:
> Hi,
> I'm trying to implement new analysis tools using Teemu's framework.
> For some reason this only supports a subset of all gromacs files, and
> uses new enumerated types to distinguish them. E.g.:
> options->addOption(FileNameOption("sfac").filetype(eftGenericData)
>                    .inputFile().required()
>                    .store(&fnSfactor_).defaultBasename("sfactor")
>                    .description("Structure factors"));
> I would like this file to have the .xml extension, however in
> options/filenameoption.cpp we only have:
> FileTypeRegistry::FileTypeRegistry()
> {
>     filetypes_.resize(eftOptionFileType_NR);
>     registerType(eftTopology,    efTPS);
>     registerType(eftTrajectory,  efTRX);
>     registerType(eftPDB,         efPDB);
>     registerType(eftIndex,       efNDX);
>     registerType(eftPlot,        efXVG);
>     registerType(eftGenericData, efDAT);
> }
> note that the eftXXX are different from efXXX in fileio/filenm.h.
> Main question therefore is:
> Why would we not allow all the old field types?
> --
> 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

Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, NRC Kurchatov Institute, Gatchina, 
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru

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