AngleConstraintSet

pydantic model openff.qcsubmit.constraints.AngleConstraintSet[source]

Show JSON schema

{
   "title": "AngleConstraintSet",
   "description": "A basic config class for results structures.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "angle",
         "enum": [
            "angle"
         ],
         "type": "string"
      },
      "indices": {
         "title": "Indices",
         "type": "array",
         "minItems": 3,
         "maxItems": 3,
         "items": [
            {
               "type": "integer"
            },
            {
               "type": "integer"
            },
            {
               "type": "integer"
            }
         ]
      },
      "bonded": {
         "title": "Bonded",
         "description": "If this is a bonded constraint, this will trigger a validation step to ensure all of the atoms are bonded.",
         "default": true,
         "type": "boolean"
      },
      "value": {
         "title": "Value",
         "type": "number"
      }
   },
   "required": [
      "indices",
      "value"
   ]
}

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

bonded (bool)
indices (Tuple[int, int, int])
type (Literal['angle'])
value (float)

Validators

_order_and_check_indices » indices

field value: float [Required]

dict(*args, **kwargs): Overwrite the dict method to make sure the bonded flag is removed and not passed to qcsubmit.

field type: Literal['angle'] = 'angle'

field indices: Tuple[int, int, int] [Required]

Validated by

_order_and_check_indices

field bonded: bool = True: If this is a bonded constraint, this will trigger a validation step to ensure all of the atoms are bonded.