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.