[WIP] Add Siegetank support

choderalab / fahmunge

Tools for Munging Folding@Home datasets

MIT License

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[WIP] Add Siegetank support #5

Closed jhprinz closed 9 years ago

jhprinz commented 10 years ago

So, I will add a simple siegetank support for project munging. This will

use a list of user/target tokens to download and sync the streams to a predefined all-atoms folder (I think this part is different from FAH, since this is done automatically by FAH)
retrieve .pdb file from the tag of the target
merge the single files to one big files (equivalent to fahmunge.automation.merge_fah_trajectories) : this already exists in fah.py
strip water and store in munged folder

Suggestions?

kyleabeauchamp commented 10 years ago

Maybe add an option for specifying a local version of the PDB file?

jchodera commented 10 years ago

Maybe add an option for specifying a local version of the PDB file?

We should upload PDB files for all our SiegeTank projects, or this is going to become a nightmare.

jhprinz commented 10 years ago

So far I think that the .pdb are added as a tag at least in our scripts. Should be place these somewhere in the folder structure see #6 Once we have a set of scripts that allow easy adding streams in our folderstructure we can include adding a pdb automatically

kyleabeauchamp commented 9 years ago

Closing this for now, as siegetank is stalled