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 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.