ImproperTorsion

class openff.qcsubmit.workflow_components.ImproperTorsion(*, central_atom, improper, scan_range=None, scan_increment=[15], symmetry_group)[source]

A class to keep track of improper torsions being 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_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.

central_atom

improper

scan_range

scan_increment

symmetry_group

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

Get the formatted representation of the dihedrals to scan over.

property get_scan_range: Optional[List[Tuple[int, int]]]

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.