DistanceConstraint

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

Show JSON schema
{
   "title": "DistanceConstraint",
   "description": "A basic config class for results structures.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "distance",
         "enum": [
            "distance"
         ],
         "type": "string"
      },
      "indices": {
         "title": "Indices",
         "type": "array",
         "minItems": 2,
         "maxItems": 2,
         "items": [
            {
               "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"
      }
   },
   "required": [
      "indices"
   ]
}

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
Validators

  • _order_and_check_indices » indices

field type: Literal['distance'] = 'distance'
field indices: Tuple[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.