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[WIP] Add Siegetank support #5

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jhprinz
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@jhprinz jhprinz commented Oct 5, 2014

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@jhprinz
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jhprinz commented Oct 5, 2014

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

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

@jchodera
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jchodera commented Oct 5, 2014

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
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jhprinz commented Oct 5, 2014

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
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Closing this for now, as siegetank is stalled

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3 participants