OpenFF QCSubmit documentation

Scan2D

pydantic model openff.qcsubmit.workflow_components.Scan2D

A class to hold information on 2D scans to be computed.

Show JSON schema

{
   "title": "Scan2D",
   "description": "A class to hold information on 2D 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",
         "default": [
            15,
            15
         ],
         "type": "array",
         "items": {
            "type": "integer"
         }
      },
      "smarts2": {
         "title": "Smarts2",
         "description": "The second numerically tagged SMARTs pattern used to select a torsion.",
         "type": "string"
      },
      "scan_range2": {
         "title": "Scan Range2",
         "description": "The scan range which should be given to the second torsion drive.",
         "type": "array",
         "minItems": 2,
         "maxItems": 2,
         "items": [
            {
               "type": "integer"
            },
            {
               "type": "integer"
            }
         ]
      }
   },
   "required": [
      "smarts1",
      "smarts2"
   ]
}

Config

• allow_mutation: bool = False

• arbitrary_types_allowed: bool = True

• json_encoders: dict = {<class ‘numpy.ndarray’>: <function ResultsConfig.Config.<lambda> at 0x7f458c1c89d0>, <enum ‘Enum’>: <function ResultsConfig.Config.<lambda> at 0x7f458c1c8a60>}

Fields

• scan_increment (List[int])

• scan_range2 (Optional[Tuple[int, int]])

• smarts2 (str)

Validators

• check_environments » smarts1

• check_environments » smarts2

• order_scan_range » scan_range1

• order_scan_range » scan_range2

field smarts2: str [Required]

The second numerically tagged SMARTs pattern used to select a torsion.

Validated by

• check_environments

field scan_range2: Optional[Tuple[int, int]] = None

The scan range which should be given to the second torsion drive.

Validated by

• order_scan_range

field scan_increment: List[int] = [15, 15]