Extract matrix data from the occupancy plot

[Shweta2095]

Hello,
I am currently using the software to analyze hydrogen bond data and visualize the occupancy plot. However, I was wondering if there is a way to obtain the raw data used to generate the occupancy plot in a matrix format for further analysis.
Is there already a way to achieve this in the current version or could you provide steps or guidance on how to extract this data manually?
Thank you for your time and support.

[maltesie]

Hi,

right now you can only export the analysis summary under File -> export analysis summary. But that only contains the average occupancy across your trajectory. Would you need the Matrix with Pairs as columns and time as rows?

[maltesie]

If you want to do it your self, its probably best to export the data in the function _set_results in core/network.py . results is a dictionary with the partners as keys and the time series in a numpy array as values. If you compute hbonds, the array is boolean, for water wires its integers indicating the number of water molecules and inf if no wire was detected.

[Shweta2095]

Thank you for your suggestions. I will try to export the data for my analysis.

[maltesie]

Let me know if you need any more info. I will try to find some time in the next weeks to implement this, but I cant promise anything.