openff.toolkit.typing.engines.smirnoff.io.XMLParameterIOHandler
- class openff.toolkit.typing.engines.smirnoff.io.XMLParameterIOHandler[source]
Handles serialization/deserialization of SMIRNOFF ForceField objects from OFFXML format.
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
- 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
- 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
- datastr
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_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 force field 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 force field.