OpenFF Toolkit 0.10.6+0.g37d6806b.dirty documentation

openff.toolkit.typing.engines.smirnoff.io.XMLParameterIOHandler

class openff.toolkit.typing.engines.smirnoff.io.XMLParameterIOHandler

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)

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

Parameters

source (str or io.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)

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)

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)

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.