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(filename, smirnoff_data) Write the current forcefield parameter set to a file, autodetecting the type from the extension.
to_string(smirnoff_data) Write the current forcefield parameter set to an XML string.
to_xml(smirnoff_data) Render the forcefield parameter set to XML.
__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(filename, smirnoff_data) Write the current forcefield parameter set to a file, autodetecting the type from the extension.
to_string(smirnoff_data) Write the current forcefield parameter set to an XML string.
to_xml(smirnoff_data) Render the forcefield parameter set to XML.
parse_file(source)[source]

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

A ParseError is raised if the XML cannot be processed.

Parameters:
source : str or file-like obj

File path of file-like obj specifying a SMIRNOFF force field definition in the SMIRNOFF XML format.

.. notes ::
  • New SMIRNOFF sections are handled independently, as if they were specified in the same file.
  • If a SMIRNOFF section that has already been read appears again, its definitions are appended to the end of the previously-read definitions if the sections are configured with compatible attributes; otherwise, an IncompatibleTagException is raised.
parse_string(data)[source]

Parse a SMIRNOFF force field definition in XML format.

A ParseError is raised if the XML cannot be processed.

Parameters:
data : str

A SMIRNOFF force field definition in the SMIRNOFF XML format.

to_file(filename, smirnoff_data)[source]

Write the current forcefield parameter set to a file, autodetecting the type from the extension.

Parameters:
filename : str

The name of the file to be written. The .offxml 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 forcefield 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 forcefield.

to_xml(smirnoff_data)[source]

Render the forcefield parameter set to XML.

Returns:
smirnoff_data : dict

A dictionary structures in comliance with the SMIRNOFF data spec.