ParameterIOHandler
- class openff.toolkit.typing.engines.smirnoff.io.ParameterIOHandler[source]
Base class for handling serialization/deserialization of SMIRNOFF ForceField objects
- __init__()[source]
Create a new ParameterIOHandler.
Methods
__init__
()Create a new ParameterIOHandler.
parse_file
(file_path)- param file_path:
parse_string
(data)Parse a SMIRNOFF force field definition in a seriaized format
to_file
(file_path, smirnoff_data)Write the current force field parameter set to a file.
to_string
(smirnoff_data)Render the force field parameter set to a string
- parse_file(file_path)[source]
- Parameters:
file_path –
- parse_string(data)[source]
Parse a SMIRNOFF force field definition in a seriaized format
- Parameters:
data –
- to_file(file_path, smirnoff_data)[source]
Write the current force field parameter set to a file.
- Parameters:
file_path – The path to the file to write to.
smirnoff_data – A dictionary structured in compliance with the SMIRNOFF spec
- to_string(smirnoff_data)[source]
Render the force field parameter set to a string
- Parameters:
smirnoff_data – A dictionary structured in compliance with the SMIRNOFF spec
- Returns:
str