vermouth.processors.stash_attributes module

Provides a processor that stores attributes

class vermouth.processors.stash_attributes.StashAttributes(attributes=(), stash_name='stash')[source]

Bases: Processor

Processor for storing current attributes of a node in a new “stash” attribute

attributes: tuple[str]

Attributes to be stashed for later use.

stash_name: str

Name of top level node dictionary in which to store existing attributes

run_molecule(molecule)[source]
run_system(system)[source]
vermouth.processors.stash_attributes.stash_attributes(molecule, attributes, stash_name='stash')[source]

For each node in molecule, add the attributes to a stash dictionary

Parameters:

  • molecule (Molecule) – The molecule to transform.

  • attributes (tuple[str]) – Attributes to store in the nodes that may otherwise be modified

  • stash_name (str) – Name of top level node dictionary to store attributes to