- class matlantis_features.features.md.md.MDFeatureResult(traj_path: Optional[str] = None, checkpoint_path: Optional[str] = None, temp_dir: Optional[TemporaryDirectory] = None)#
-
Bases:
object
A dataclass for result of MDFeature.
Methods
__init__
([traj_path, checkpoint_path, temp_dir])from_traj_obj
(traj_file_name)Get MDFeatureResult from trajectory file.
get_traj_obj
(ctxt_save_dir)Get ASE’s trajectory reader object of the MD result.
save
([traj_file_name, checkpoint_file_name])Save the MD trajectory and checkpoint files to a different location.
- __init__(traj_path: Optional[str] = None, checkpoint_path: Optional[str] = None, temp_dir: Optional[TemporaryDirectory] = None) None #
- classmethod from_traj_obj(traj_file_name: str) MDFeatureResult #
-
Get MDFeatureResult from trajectory file.
- Parameters
-
traj_file_name (str) – Path to the trajectory file.
- Returns
-
MDFeatureResult.
- Return type
- get_traj_obj(ctxt_save_dir: Path) TrajectoryReader #
-
Get ASE’s trajectory reader object of the MD result.
- Parameters
-
ctxt_save_dir (Path) – Context’s temporary directory location.
Ignored if this obj contains trajectory path in absolute path. - Returns
-
TrajectoryReader object for this MD result.
- Return type
-
TrajectoryReader
- save(traj_file_name: Optional[str] = None, checkpoint_file_name: Optional[str] = None) None #
-
Save the MD trajectory and checkpoint files to a different location.
- Parameters
-
-
traj_file_name (str or None, optional) – The new location of MD trajectory file. Defaults to None.
-
checkpoint_file_name (str or None, optional) – The new location of MD checkpoint file. Defaults to None.
-
Attributes
- checkpoint_path: Optional[str] = None#
- temp_dir: Optional[TemporaryDirectory] = None#
- traj_path: Optional[str] = None#
Resource Library
matlantis_features.features.md.md.MDFeatureResult