PositionConstraintSet

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

Show JSON schema
{
   "title": "PositionConstraintSet",
   "description": "A basic config class for results structures.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "xyz",
         "enum": [
            "xyz"
         ],
         "type": "string"
      },
      "indices": {
         "title": "Indices",
         "type": "array",
         "minItems": 1,
         "maxItems": 1,
         "items": [
            {
               "type": "integer"
            }
         ]
      },
      "value": {
         "title": "Value",
         "description": "The value the constraint should be set to, a value or possition.",
         "anyOf": [
            {
               "type": "string"
            },
            {
               "type": "array",
               "minItems": 3,
               "maxItems": 3,
               "items": [
                  {
                     "type": "number"
                  },
                  {
                     "type": "number"
                  },
                  {
                     "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
Validators

  • _format_position » value

  • _order_and_check_indices » indices

field indices: Tuple[int] [Required]
Validated by

  • _order_and_check_indices

field value: Union[str, Tuple[float, float, float]] [Required]

The value the constraint should be set to, a value or possition.

Validated by

  • _format_position

dict(*args, **kwargs)

Overwrite the dict method to make sure the bonded flag is removed and not passed to qcsubmit.

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