DoubleTorsion
- pydantic model openff.qcsubmit.workflow_components.DoubleTorsion[source]
A class used to mark coupled torsions which should be scanned.
Show JSON schema
{ "title": "DoubleTorsion", "description": "A class used to mark coupled torsions which should be scanned.", "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", "default": [ 15, 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" } ] }, "torsion2": { "title": "Torsion2", "description": "The torsion tuple of the second dihedral to be drive at the same time as the first.", "type": "array", "minItems": 4, "maxItems": 4, "items": [ { "type": "integer" }, { "type": "integer" }, { "type": "integer" }, { "type": "integer" } ] }, "scan_range2": { "title": "Scan Range2", "description": "The separate scan range that should be used for the second dihedral.", "type": "array", "minItems": 2, "maxItems": 2, "items": [ { "type": "integer" }, { "type": "integer" } ] }, "symmetry_group2": { "title": "Symmetry Group2", "description": "The symmetry group of the second torsion, used to deduplicate torsions.", "type": "array", "minItems": 2, "maxItems": 2, "items": [ { "type": "integer" }, { "type": "integer" } ] } }, "required": [ "torsion1", "symmetry_group1", "torsion2", "symmetry_group2" ] }
- 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]])
scan_range2 (Optional[Tuple[int, int]])
symmetry_group1 (Tuple[int, int])
symmetry_group2 (Tuple[int, int])
torsion1 (Tuple[int, int, int, int])
torsion2 (Tuple[int, int, int, int])
- Validators
order_scan_range
»scan_range1
order_scan_range
»scan_range2
order_scan_range
»symmetry_group1
order_scan_range
»symmetry_group2
order_torsion
»torsion1
order_torsion
»torsion2
- field torsion2: Tuple[int, int, int, int] [Required]
The torsion tuple of the second dihedral to be drive at the same time as the first.
- Validated by
order_torsion
- field scan_range2: Optional[Tuple[int, int]] = None
The separate scan range that should be used for the second dihedral.
- Validated by
order_scan_range
- field scan_increment: List[int] = [15, 15]
- field symmetry_group2: Tuple[int, int] [Required]
The symmetry group of the second torsion, used to deduplicate torsions.
- Validated by
order_scan_range
- property central_bond: Tuple[Tuple[int, int], Tuple[int, int]]
Get the 4 integer tuple of the two central bonds.
- property get_dihedrals: List[Tuple[int, int, int, int]]
Get the formatted representation of the dihedrals to scan over.
- property get_scan_range: Optional[List[Tuple[int, int]]]
Get the formatted representation of the dihedral scan ranges.
- field torsion1: Tuple[int, int, int, int] [Required]
The torsion which is to be driven.
- Validated by
order_torsion