[gmx-developers] trajectoryanalysis : remove default options

Teemu Murtola teemu.murtola at gmail.com
Tue Nov 10 19:03:44 CET 2015


-rmpbc (and -pbc) can be controlled with flags set in
TrajectoryAnalysisSettings. For the selection options, you will need to
change the framework code (e.g., such that if the tool does not provide any
selection options, then those common options are also omitted). Since all
existing tools use selections, this hasn't been a consideration earlier.

Teemu

On Tue, Nov 10, 2015, 13:40 David van der Spoel <spoel at xray.bmc.uu.se>
wrote:

> Hi,
>
> (how) can I get rid of the following default options in my tool?
>
>   -[no]rmpbc                 (yes)
>   -sf     <file>
>   -selrpos <enum>            (atom)
>
> Cheers,
> --
> 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
> --
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