`XMLParameterIOHandler`

class openff.toolkit.typing.engines.smirnoff.io.XMLParameterIOHandler[source]

Handles serialization/deserialization of SMIRNOFF ForceField objects from OFFXML format.

__init__(): Create a new ParameterIOHandler.

Methods

`__init__`()	Create a new ParameterIOHandler.
`parse_file`(source)	Parse a SMIRNOFF force field definition in XML format, read from a file.
`parse_string`(data)	Parse a SMIRNOFF force field definition in XML format.
`to_file`(file_path, smirnoff_data)	Write the current force field parameter set to a file.
`to_string`(smirnoff_data)	Write the current force field parameter set to an XML string.

parse_file(source)[source]

Parse a SMIRNOFF force field definition in XML format, read from a file.

Parameters:

source (str or RawIOBase) – File path of file-like object implementing a read() method specifying a SMIRNOFF force field definition in the SMIRNOFF XML format.

Raises:

SMIRNOFFParseError – If the XML cannot be processed.
FileNotFoundError – If the file could not found.

parse_string(data)[source]

Parse a SMIRNOFF force field definition in XML format.

A SMIRNOFFParseError is raised if the XML cannot be processed.

Parameters:

data (str) –

A SMIRNOFF force field definition in the SMIRNOFF XML format.

to_file(file_path, smirnoff_data)[source]

Write the current force field parameter set to a file.

Parameters:

file_path (str) – The path to the file to be written. The .offxml or .xml file extension must be present.
smirnoff_data (dict) – A dict structured in compliance with the SMIRNOFF data spec.

to_string(smirnoff_data)[source]

Write the current force field parameter set to an XML string.

Parameters:: smirnoff_data (dict) – A dictionary structured in compliance with the SMIRNOFF spec
Returns:: serialized_forcefield (str) – XML String representation of this force field.