openforcefield.typing.engines.smirnoff.io.XMLParameterIOHandler

class openforcefield.typing.engines.smirnoff.io.XMLParameterIOHandler[source]

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

Methods

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 forcefield parameter set to a file.

to_string(smirnoff_data)

Write the current forcefield parameter set to an XML string.

__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 forcefield parameter set to a file.

to_string(smirnoff_data)

Write the current forcefield parameter set to an XML string.

parse_file(source)[source]

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

Parameters
sourcestr 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
ParseError

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 ParseError is raised if the XML cannot be processed.

Parameters
datastr

A SMIRNOFF force field definition in the SMIRNOFF XML format.

to_file(file_path, smirnoff_data)[source]

Write the current forcefield parameter set to a file.

Parameters
file_pathstr

The path to the file to be written. The .offxml or .xml file extension must be present.

smirnoff_datadict

A dict structured in compliance with the SMIRNOFF data spec.

to_string(smirnoff_data)[source]

Write the current forcefield parameter set to an XML string.

Parameters
smirnoff_datadict

A dictionary structured in compliance with the SMIRNOFF spec

Returns
serialized_forcefieldstr

XML String representation of this forcefield.