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(filename)	Parameters:
parse_string(data)	Parse a SMIRNOFF force field definition in a seriaized format
to_file(filename)	Write the current forcefield parameter set to a file.
to_string(smirnoff_data)	Render the forcefield parameter set to a string

__init__()[source]¶

Create a new ParameterIOHandler.

Methods

__init__()	Create a new ParameterIOHandler.
parse_file(filename)	Parameters:
parse_string(data)	Parse a SMIRNOFF force field definition in a seriaized format
to_file(filename)	Write the current forcefield parameter set to a file.
to_string(smirnoff_data)	Render the forcefield parameter set to a string

parse_file(filename)[source]¶

Parameters:	filename

parse_string(data)[source]¶

Parse a SMIRNOFF force field definition in a seriaized format

Parameters:	data

to_file(filename)[source]¶

Write the current forcefield parameter set to a file.

Parameters:	filename : str The filename to write to. smirnoff_data : dict A dictionary structured in compliance with the SMIRNOFF spec

to_string(smirnoff_data)[source]¶

Render the forcefield parameter set to a string

Parameters:	smirnoff_data : dict A dictionary structured in compliance with the SMIRNOFF spec
Returns:	str