DihedralConstraintSet
- pydantic model openff.qcsubmit.constraints.DihedralConstraintSet[source]
Show JSON schema
{ "title": "DihedralConstraintSet", "description": "A basic config class for results structures.", "type": "object", "properties": { "type": { "title": "Type", "default": "dihedral", "enum": [ "dihedral" ], "type": "string" }, "indices": { "title": "Indices", "type": "array", "minItems": 4, "maxItems": 4, "items": [ { "type": "integer" }, { "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
- 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 bonded: bool = True
If this is a bonded constraint, this will trigger a validation step to ensure all of the atoms are bonded.