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 (str) – The path to the file to write to.

  • smirnoff_data (dict) – 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 (dict) – A dictionary structured in compliance with the SMIRNOFF spec

Returns

str