SmirnoffForceFieldSource

class openff.evaluator.forcefield.SmirnoffForceFieldSource(inner_xml=None)[source]

__init__(inner_xml=None)[source]

Constructs a new SmirnoffForceFieldSource object

Parameters: inner_xml (str, optional) – A string containing the xml representation of the force field.

Methods

`__init__`([inner_xml])	Constructs a new SmirnoffForceFieldSource object
`from_json`(file_path)	Create this object from a JSON file.
`from_object`(force_field)	Creates a new SmirnoffForceFieldSource from an existing ForceField object
`from_path`(file_path)	Creates a new SmirnoffForceFieldSource from the file path to a ForceField object.
`json`([file_path, format])	Creates a JSON representation of this class.
`parse_json`(string_contents)	Parses a typed json string into the corresponding class structure.
`to_force_field`()	Returns the SMIRNOFF force field created from this source.

to_force_field()[source]

Returns the SMIRNOFF force field created from this source.

classmethod from_object(force_field)[source]

Creates a new SmirnoffForceFieldSource from an existing ForceField object

Notes

All cosmetic attributes will be discarded.

classmethod from_path(file_path)[source]

Creates a new SmirnoffForceFieldSource from the file path to a ForceField object.

Notes

All cosmetic attributes will be discarded.

Parameters: file_path (str) – The file path to the force field object. This may also be the name of a file which can be loaded via an entry point.
Returns: The created object.
Return type: SmirnoffForceFieldSource

classmethod from_json(file_path)

Create this object from a JSON file.

json(file_path=None, format=False)

Creates a JSON representation of this class.

Parameters

file_path (str, optional) – The (optional) file path to save the JSON file to.
format (bool) – Whether to format the JSON or not.

Returns

The JSON representation of this class.

Return type

str

classmethod parse_json(string_contents)

Parses a typed json string into the corresponding class structure.