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Fix rthr default value #22

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Merged
pprcht merged 2 commits into from
Dec 23, 2025
Merged

Fix rthr default value #22

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eb42f91
fix rthr default value
marcelmbn Dec 20, 2025
ea3b2da
add default value consistently; correct argument position; correct mi…
marcelmbn Dec 22, 2025
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2 changes: 1 addition & 1 deletion src/irmsd/interfaces/ase_io.py
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Original file line number Diff line number Diff line change
Expand Up @@ -503,7 +503,7 @@ def get_irmsd_ase(

def sorter_irmsd_ase(
atoms_list: Sequence["ase.Atoms"],
rthr: float,
rthr: float = 0.125, # aligned with '--rthr' in src/irmsd/cli.py
iinversion: int = 0,
allcanon: bool = True,
printlvl: int = 0,
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4 changes: 2 additions & 2 deletions src/irmsd/interfaces/mol_interface.py
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
from __future__ import annotations

from typing import Sequence, Tuple
from typing import Sequence, Tuple, List

import numpy as np

Expand Down Expand Up @@ -230,7 +230,7 @@ def get_irmsd_molecule(

def sorter_irmsd_molecule(
molecule_list: Sequence[Molecule],
rthr: float,
rthr: float = 0.125, # aligned with '--rthr' in src/irmsd/cli.py
iinversion: int = 0,
allcanon: bool = True,
printlvl: int = 0,
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2 changes: 1 addition & 1 deletion src/irmsd/interfaces/rdkit_io.py
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Expand Up @@ -463,7 +463,7 @@ def get_irmsd_rdkit(

def sorter_irmsd_rdkit(
molecules: "Mol" | Sequence["Mol"],
rthr: float,
rthr: float = 0.125, # aligned with '--rthr' in src/irmsd/cli.py
iinversion: int = 0,
allcanon: bool = True,
printlvl: int = 0,
Expand Down
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