Constraint

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

Show JSON schema
{
   "title": "Constraint",
   "description": "A basic config class for results structures.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "basic_constraint",
         "enum": [
            "basic_constraint"
         ],
         "type": "string"
      },
      "indices": {
         "title": "Indices",
         "description": "The indices of the atoms which are to be constrained.",
         "type": "array",
         "items": {
            "type": "integer"
         }
      }
   },
   "required": [
      "indices"
   ]
}

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

  • _order_and_check_indices » indices

field type: Literal['basic_constraint'] = 'basic_constraint'
field indices: Tuple[int, ...] [Required]

The indices of the atoms which are to be constrained.

Validated by

  • _order_and_check_indices

dict(*args, **kwargs)[source]

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