[gmx-users] Gromacs API AnalysisData Class

Yunlong Liu yliu120 at jh.edu
Sun Oct 12 03:50:33 CEST 2014


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.


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