ImproperScan
- pydantic model openff.qcsubmit.workflow_components.ImproperScan[source]
A class to hold information on Improper scans to be computed.
Show JSON schema
{ "title": "ImproperScan", "description": "A class to hold information on Improper scans to be computed.", "type": "object", "properties": { "smarts": { "title": "Smarts", "description": "The numerically tagged SMARTs pattern used to select the improper torsion.", "type": "string" }, "central_smarts": { "title": "Central Smarts", "description": "The numerically tagged SMARTSs pattern used to select the centralof the improper torsion.", "type": "string" }, "scan_range": { "title": "Scan Range", "description": "The scan range which should be used for the improper.", "type": "array", "minItems": 2, "maxItems": 2, "items": [ { "type": "integer" }, { "type": "integer" } ] }, "scan_increment": { "title": "Scan Increment", "description": "The angle in degrees between each grid point in the scan.", "default": 15, "type": "array", "items": { "type": "integer" } } }, "required": [ "smarts", "central_smarts" ] }
- 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
central_smarts (str)
scan_increment (List[int])
scan_range (Optional[Tuple[int, int]])
smarts (str)
- Validators
check_environments
»central_smarts
check_environments
»smarts
order_scan_range
»scan_range
- field smarts: str [Required]
The numerically tagged SMARTs pattern used to select the improper torsion.
- Validated by
check_environments
- field central_smarts: str [Required]
The numerically tagged SMARTSs pattern used to select the centralof the improper torsion.
- Validated by
check_environments
- field scan_range: Optional[Tuple[int, int]] = None
The scan range which should be used for the improper.
- Validated by
order_scan_range
- field scan_increment: List[int] = 15
The angle in degrees between each grid point in the scan.