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