DoubleTorsion
- class openff.qcsubmit.workflow_components.DoubleTorsion(*, torsion1, scan_range1=None, scan_increment=[15, 15], symmetry_group1, torsion2, scan_range2=None, symmetry_group2)[source]
A class used to mark coupled torsions which should be scanned.
- Parameters
- Return type
None
- __init__(**data)
Create a new model by parsing and validating input data from keyword arguments.
Raises ValidationError if the input data cannot be parsed to form a valid model.
- Parameters
data (Any) –
- Return type
None
Methods
__init__
(**data)Create a new model by parsing and validating input data from keyword arguments.
construct
([_fields_set])Creates a new model setting __dict__ and __fields_set__ from trusted or pre-validated data.
copy
(*[, include, exclude, update, deep])Duplicate a model, optionally choose which fields to include, exclude and change.
dict
(*[, include, exclude, by_alias, ...])Generate a dictionary representation of the model, optionally specifying which fields to include or exclude.
from_orm
(obj)json
(*[, include, exclude, by_alias, ...])Generate a JSON representation of the model, include and exclude arguments as per dict().
parse_file
(path, *[, content_type, ...])parse_obj
(obj)parse_raw
(b, *[, content_type, encoding, ...])schema
([by_alias, ref_template])schema_json
(*[, by_alias, ref_template])update_forward_refs
(**localns)Try to update ForwardRefs on fields based on this Model, globalns and localns.
validate
(value)Attributes
Get the 4 integer tuple of the two central bonds.
Create an atom map which will tag the correct dihedral atoms.
Get the formatted representation of the dihedrals to scan over.
Get the formatted representation of the dihedral scan ranges.
torsion2
scan_range2
scan_increment
symmetry_group2
- property central_bond: Tuple[Tuple[int, int], Tuple[int, int]]
Get the 4 integer tuple of the two central bonds.
- property get_dihedrals: List[Tuple[int, int, int, int]]
Get the formatted representation of the dihedrals to scan over.