SingleTorsion
- pydantic model openff.qcsubmit.workflow_components.SingleTorsion[source]
A class used to mark torsions that will be driven for torsiondrive datasets.
Note
This is only for 1D torsiondrives.
Show JSON schema
{ "title": "SingleTorsion", "description": "A class used to mark torsions that will be driven for torsiondrive datasets.\n\nNote:\n This is only for 1D torsiondrives.", "type": "object", "properties": { "torsion1": { "title": "Torsion1", "description": "The torsion which is to be driven.", "type": "array", "minItems": 4, "maxItems": 4, "items": [ { "type": "integer" }, { "type": "integer" }, { "type": "integer" }, { "type": "integer" } ] }, "scan_range1": { "title": "Scan Range1", "description": "The scan range used in the torsion drive", "type": "array", "minItems": 2, "maxItems": 2, "items": [ { "type": "integer" }, { "type": "integer" } ] }, "scan_increment": { "title": "Scan Increment", "description": "The value in degrees between each grid point in the scan.", "default": [ 15 ], "type": "array", "items": { "type": "integer" } }, "symmetry_group1": { "title": "Symmetry Group1", "description": "The symmetry of the central atoms in the torsion used to deduplicate symmetrical torsions.", "type": "array", "minItems": 2, "maxItems": 2, "items": [ { "type": "integer" }, { "type": "integer" } ] } }, "required": [ "torsion1", "symmetry_group1" ] }
- Config
allow_mutation: bool = False
arbitrary_types_allowed: bool = True
json_encoders: dict = {<class ‘numpy.ndarray’>: <function ResultsConfig.Config.<lambda> at 0x7f2da9ea5e40>, <enum ‘Enum’>: <function ResultsConfig.Config.<lambda> at 0x7f2da9ea5da0>}
- Fields
scan_increment (List[int])
scan_range1 (Optional[Tuple[int, int]])
symmetry_group1 (Tuple[int, int])
torsion1 (Tuple[int, int, int, int])
- Validators
order_scan_range
»scan_range1
order_scan_range
»symmetry_group1
order_torsion
»torsion1
- field torsion1: Tuple[int, int, int, int] [Required]
The torsion which is to be driven.
- Validated by
order_torsion
- field scan_range1: Optional[Tuple[int, int]] = None
The scan range used in the torsion drive
- Validated by
order_scan_range
- field scan_increment: List[int] = [15]
The value in degrees between each grid point in the scan.
- field symmetry_group1: Tuple[int, int] [Required]
The symmetry of the central atoms in the torsion used to deduplicate symmetrical torsions.
- Validated by
order_scan_range
- property get_dihedrals: List[Tuple[int, int, int, int]]
Get the formatted representation of the dihedrals to scan over.