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.