utils : Miscellanea boiler plate

idpflex.utils.namedtuplefy(func)[source]

Decorator to transform the return dictionary of a function into a namedtuple

Parameters

  • func (Function) – Function to be decorated

  • name (str) – Class name for the namedtuple. If None, the name of the function will be used

Returns

Return type

Function

idpflex.utils.temporary_file(**kwargs)[source]

Creates a temporary file

Parameters

kwargs (dict) – optional arguments to tempfile.mkstemp

Yields

str – Absolute path name to file

idpflex.utils.write_frame(a_universe, iframe, file_name)[source]

Write a single trajectory frame to file.

Format is guessed from the file’s extension.

Parameters

  • a_universe (Universe) – Universe describing the simulation

  • iframe (int) – Trajectory frame index (indexes begin with zero)

  • file_name (str) – Name of the file to create