Powerfit¶

You can run powerfit by letting protein detetective print the commands, see worklfow notebook.

In this notebook we will run powerfit using API.

In [1]:

from pathlib import Path

from rich import print as pprint

from protein_detective.powerfit.options import PowerfitOptions

from pathlib import Path from rich import print as pprint from protein_detective.powerfit.options import PowerfitOptions

In [2]:

session_dir = Path("session1")
session_dir

session_dir = Path("session1") session_dir

Out[2]:

PosixPath('session1')

To run you must have cloned the https://github.com/haddocking/powerfit-tutorial repository in '../../powerfit-tutorial'.

In [3]:

options = PowerfitOptions(
    target=Path("../../powerfit-tutorial/ribosome-KsgA.map"),
    resolution=13,
    angle=20,
    laplace=True,
)
pprint(options)

options = PowerfitOptions( target=Path("../../powerfit-tutorial/ribosome-KsgA.map"), resolution=13, angle=20, laplace=True, ) pprint(options)

PowerfitOptions(
    target=PosixPath('../../powerfit-tutorial/ribosome-KsgA.map'),
    resolution=13,
    angle=20,
    laplace=True,
    core_weighted=False,
    no_resampling=False,
    resampling_rate=2,
    no_trimming=False,
    trimming_cutoff=None,
    gpu=False,
    nproc=1
)

In [ ]:

from protein_detective.powerfit.workflow import powerfit_runs

from protein_detective.powerfit.workflow import powerfit_runs

In [5]:

powerfit_run_id = powerfit_runs(session_dir, options)
powerfit_run_id

powerfit_run_id = powerfit_runs(session_dir, options) powerfit_run_id

Running PowerFit:   0%|          | 0/46 [00:00<?, ?structure/s]

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Out[5]:

1

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