maxscheurer/pycontact

functionality to write the contact data from job directly to file without GUI support

Closed this issue · 2 comments

job.writeContactDataToFile()

Hi!
I am using PyContact to analyze MD simulations of my system and considering relatively huge dataset I wanted to run a job and write the contact data directly within a pipeline to initially avoid repetitively using GUI. I have found above function (writeContactDataToFile) to write the contact data to file in the repository (analogously to function that writes the session - which works perfectly), nevertheless it seems to be not defined in the DataHandler, opposite to writeSessionToFile. Is there any workaround for this purpose?

Thank you in advance!
Best,
Bart

You can of course manually load the session back in with importSessionFromFile in DataHandler (it's just a pickle file anyways), and then process the contacts you loaded in their "native" PyContact data types.

Thanks for guidance, this solved my issue.