add new optional argument in torsiondrive_dataset
@@ -127,6 +127,9 @@ class TorsionDriveDataset(Collection):
initial_molecules: List[Molecule],
dihedrals: List[Tuple[int, int, int, int]],
grid_spacing: List[int],
+ dihedral_ranges: Optional[List[Tuple[int, int]]]=None,
+ energy_decrease_thresh: Optional[float]=None,
+ energy_upper_limit: Optional[float]=None,
attributes: Dict[str, Any]=None):
"""
Parameters
@@ -139,13 +142,20 @@ class TorsionDriveDataset(Collection):
A list of dihedrals to scan over
grid_spacing : List[int]
The grid spacing for each dihedrals
+ dihedral_ranges: Optional[List[Tuple[int, int]]]
+ The range limit of each dihedrals to scan, within [-180, 360]
+ energy_decrease_thresh: Optional[float]
+ The threshold of energy decrease to trigger activating grid points
+ energy_upper_limit: Optional[float]
+ The upper limit of energy relative to current global minimum to trigger activating grid points
attributes : Dict[str, Any], optional
Additional attributes and descriptions for the record
"""
# Build new objects
molecule_ids = self.client.add_molecules(initial_molecules)
- td_keywords = TDKeywords(dihedrals=dihedrals, grid_spacing=grid_spacing)
+ td_keywords = TDKeywords(dihedrals=dihedrals, grid_spacing=grid_spacing, dihedral_ranges=dihedral_ranges,
+ energy_decrease_thresh=energy_decrease_thresh, energy_upper_limit=energy_upper_limit)
record = TDRecord(name=name, initial_molecules=molecule_ids, td_keywords=td_keywords, attributes=attributes)
