[gmx-users] Gromacs API AnalysisData Class
David van der Spoel
spoel at xray.bmc.uu.se
Sun Oct 12 12:56:53 CEST 2014
On 2014-10-12 03:50, Yunlong Liu wrote:
> I am developing some personal trajectory analysis code with Gromacs API.
> I have a question on using the AnalysisData class.
> I would like to have access to the data stored in the AnalysisData
> object after running a single pass over all the frames in the
> trajectory. I don't know how to do it and where to find the stored data.
> For example, I extract a position vector from each frame and use
> setPoint to set it into AnalysisDataHandle in the function
> analysisFrame. After my program run through all the frames, how can I
> access those position vectors stored in my AnalysisData object.
> Thank you.
Please repost your question on the gmx-developer mailing list.
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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