SingleTorsion

class openff.qcsubmit.workflow_components.SingleTorsion(*, torsion1, scan_range1=None, scan_increment=[15], symmetry_group1)[source]

A class used to mark torsions that will be driven for torsiondrive datasets.

Note

This is only for 1D torsiondrives.

Parameters:
__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

central_bond

Get the sorted index of the central bond.

get_atom_map

Create an atom map which will tag the correct dihedral atoms.

get_dihedrals

Get the formatted representation of the dihedrals to scan over.

get_scan_range

Get the formatted representation of the dihedral scan ranges.

torsion1

scan_range1

scan_increment

symmetry_group1

property central_bond: Tuple[int, int]

Get the sorted index of the central bond.

property get_dihedrals: List[Tuple[int, int, int, int]]

Get the formatted representation of the dihedrals to scan over.

property get_scan_range: List[Tuple[int, int]] | None

Get the formatted representation of the dihedral scan ranges.

property get_atom_map: Dict[int, int]

Create an atom map which will tag the correct dihedral atoms.