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final fix for ruff for hydrogens.
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DomFijan committed Apr 9, 2024
1 parent 9398b39 commit 97b71e9
Showing 1 changed file with 11 additions and 11 deletions.
22 changes: 11 additions & 11 deletions ConservedWaterSearch/hydrogen_orientation.py
Original file line number Diff line number Diff line change
Expand Up @@ -25,14 +25,14 @@ def hydrogen_orientation_analysis(
HCW_angstd_cutoff: float = 17,
WCW_angstd_cutoff: float = 20,
weakly_explained: float = 0.7,
xiFCW: list[float] = [0.03],
xiHCW: list[float] = [0.05, 0.01],
xiWCW: list[float] = [0.05, 0.001],
xiFCW: tuple[float]|list[float] = (0.03,),
xiHCW: tuple[float]|list[float] = (0.05, 0.01),
xiWCW: tuple[float]|list[float] = (0.05, 0.001),
njobs: int = 1,
verbose: int = 0,
debugH: int = 0,
plotreach: bool = False,
which: list[str] = ["FCW", "HCW", "WCW"],
which: tuple[str]|list[str] = ("FCW", "HCW", "WCW"),
normalize_orientations: bool = True,
) -> list:
"""Determines if the water cluster is conserved and of what type.
Expand Down Expand Up @@ -87,21 +87,21 @@ def hydrogen_orientation_analysis(
weakly_explained (float, optional): percentage of explained
hydrogen orientations for water to be considered WCW.
Defaults to 0.7.
xiFCW (list, optional): Xi value for OPTICS clustering for FCW. Don't
touch this unless you know what you are doing. Defaults to [0.03].
xiHCW (list, optional): Xi value for OPTICS clustering for HCW. Don't
xiFCW (tuple, optional): Xi value for OPTICS clustering for FCW. Don't
touch this unless you know what you are doing. Defaults to (0.03).
xiHCW (tuple, optional): Xi value for OPTICS clustering for HCW. Don't
touch this unless you know what you are doing.
Defaults to [0.05, 0.01].
xiWCW (list, optional): Xi value for OPTICS clustering for WCW. Don't
Defaults to (0.05, 0.01).
xiWCW (tuple, optional): Xi value for OPTICS clustering for WCW. Don't
touch this unless you know what you are doing.
Defaults to [0.05, 0.001].
Defaults to (0.05, 0.001).
njobs (int, optional): how many cpu cores to use for clustering.
Defaults to 1.
verbose (int, optional): verbosity of output. Defaults to 0.
debugH (int, optional): debug level for orientations. Defaults to 0.
plotreach (bool, optional): weather to plot the reachability
plot for OPTICS when debuging. Defaults to False.
which (list, optional): list of strings denoting which water types to
which (tuple, optional): tuple of strings denoting which water types to
search for. Allowed is any combination of FCW (fully
conserved waters), HCW (half conserved waters) and WCW
(weakly conserved waters). Defaults to ["FCW", "HCW",
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