Scan1D
- pydantic model openff.qcsubmit.workflow_components.Scan1D[source]
A class to hold information on 1D scans to be computed.
Show JSON schema
{ "title": "Scan1D", "description": "A class to hold information on 1D scans to be computed.", "type": "object", "properties": { "smarts1": { "title": "Smarts1", "description": "The numerically tagged SMARTs pattern used to select the torsion.", "type": "string" }, "scan_range1": { "title": "Scan Range1", "description": "The scan range that should be given to this torsion drive.", "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": [ "smarts1" ] }
- 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]])
smarts1 (str)
- Validators
check_environments
»smarts1
order_scan_range
»scan_range1
- field smarts1: str [Required]
The numerically tagged SMARTs pattern used to select the torsion.
- Validated by
check_environments
- field scan_range1: Optional[Tuple[int, int]] = None
The scan range that should be given to this torsion drive.
- Validated by
order_scan_range
- field scan_increment: List[int] = 15
The angle in degrees between each grid point in the scan.