mirror of
https://github.com/OpenFreeEnergy/openfe.git
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588f552ca9
* isort for docs and utils * isort for top-level openfe, analysis, setup * isort setup/ * isort storage/ * isort protocols * isort openn_afe * isort openmm_rfe * isort all protocols * apply isort to openfe/tests * apply isort to openfecli * apply isort to devtools/ * add TODO for setup init
61 lines
1.5 KiB
Python
61 lines
1.5 KiB
Python
"""A script to fix up rbfe_results.tar.gz
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Useful if Settings are ever changed in a backwards-incompatible way
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Will expect "rbfe_results.tar.gz" in this directory, will overwrite this file
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"""
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import glob
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import json
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import os.path
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import tarfile
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from gufe.tokenization import JSON_HANDLER
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from openfe.protocols import openmm_rfe
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def untar(fn):
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"""extract tarfile called *fn*"""
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with tarfile.open(fn) as f:
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f.extractall()
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def retar(loc, name):
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"""create tar.gz called *name* of directory *loc*"""
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with tarfile.open(name, mode="w:gz") as f:
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f.add(loc, arcname=os.path.basename(loc))
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def replace_settings(fn, new_settings):
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"""replace settings instances in *fn* with *new_settings*"""
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with open(fn, "r") as f:
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data = json.load(f)
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for k in data["protocol_result"]["data"]:
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data["protocol_result"]["data"][k][0]["inputs"]["settings"] = new_settings
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for k in data["unit_results"]:
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data["unit_results"][k]["inputs"]["settings"] = new_settings
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with open(fn, "w") as f:
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json.dump(data, f, cls=JSON_HANDLER.encoder)
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def fix_rbfe_results():
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untar("rbfe_results.tar.gz")
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# generate valid settings as defaults
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new_settings = openmm_rfe.RelativeHybridTopologyProtocol.default_settings()
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# walk over all result jsons
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for fn in glob.glob("./results/*json"):
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# replace instances of settings within with valid settings
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replace_settings(fn, new_settings)
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retar("results", "rbfe_results.tar.gz")
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if __name__ == "__main__":
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fix_rbfe_results()
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