openforcefield.typing.engines.smirnoff.io.ParameterIOHandler¶
-
class
openforcefield.typing.engines.smirnoff.io.
ParameterIOHandler
[source]¶ Base class for handling serialization/deserialization of SMIRNOFF ForceField objects
Methods
parse_file
(file_path)- Parameters
parse_string
(data)Parse a SMIRNOFF force field definition in a seriaized format
to_file
(file_path, smirnoff_data)Write the current forcefield parameter set to a file.
to_string
(smirnoff_data)Render the forcefield parameter set to a string
Methods
__init__
()Create a new ParameterIOHandler.
parse_file
(file_path)- Parameters
parse_string
(data)Parse a SMIRNOFF force field definition in a seriaized format
to_file
(file_path, smirnoff_data)Write the current forcefield parameter set to a file.
to_string
(smirnoff_data)Render the forcefield parameter set to a string
-
parse_string
(data)[source]¶ Parse a SMIRNOFF force field definition in a seriaized format
- Parameters
- data