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

__init__(self)[source]¶

Create a new ParameterIOHandler.

Methods

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

parse_file(self, file_path)[source]¶

Parameters

file_path

parse_string(self, data)[source]¶

Parse a SMIRNOFF force field definition in a seriaized format

Parameters

data

to_file(self, file_path, smirnoff_data)[source]¶

Write the current forcefield parameter set to a file.

Parameters

file_pathstr

The path to the file to write to.

smirnoff_datadict

A dictionary structured in compliance with the SMIRNOFF spec

to_string(self, smirnoff_data)[source]¶

Render the forcefield parameter set to a string

Parameters

smirnoff_datadict

A dictionary structured in compliance with the SMIRNOFF spec

Returns

str