diff --git a/src/chilife/MolSys.py b/src/chilife/MolSys.py index d5b06db..d70ae9c 100644 --- a/src/chilife/MolSys.py +++ b/src/chilife/MolSys.py @@ -1002,7 +1002,9 @@ def __init__( # Atoms creation is required to be last self.atoms = AtomSelection(self, self.mask, self._bond_mask) - self.topology = Topology(self, bonds, bond_types) if bonds is not None else None + self.topology = ( + Topology(self, self._bonds, self._bond_types) if bonds is not None else None + ) @classmethod def from_pdb(cls, file_name, sort_atoms=False, **kwargs): diff --git a/src/chilife/__init__.py b/src/chilife/__init__.py index a004304..63fe186 100644 --- a/src/chilife/__init__.py +++ b/src/chilife/__init__.py @@ -1,9 +1,24 @@ import logging + logging.getLogger("MDAnalysis").setLevel(logging.ERROR) -from .chilife import (distance_distribution, confidence_interval, create_library, create_dlibrary, add_rotlib_dir, - remove_rotlib_dir, add_library, remove_library, add_dihedral_def, add_to_defaults, - remove_from_defaults, list_available_rotlibs, rotlib_info, repack, add_to_toml) +from .chilife import ( + distance_distribution, + confidence_interval, + create_library, + create_dlibrary, + add_rotlib_dir, + remove_rotlib_dir, + add_library, + remove_library, + add_dihedral_def, + add_to_defaults, + remove_from_defaults, + list_available_rotlibs, + rotlib_info, + repack, + add_to_toml, +) from .globals import * from .io import * from .alignment_methods import parse_backbone, global_mx, local_mx @@ -29,4 +44,4 @@ # SpinLabel = SpinLabel.SpinLabel # dSpinLabel = dSpinLabel.dSpinLabel -__version__ = '1.2.0' +__version__ = "1.2.1"