vermouth.processors.processor module

Provides an abstract base class for processors.

class vermouth.processors.processor.Processor

Bases: object

An abstract base class for processors. Subclasses must implement a run_molecule method.

run_molecule(molecule)

Process a single molecule. Must be implemented by subclasses.

Parameters:

molecule (vermouth.molecule.Molecule) – The molecule to process.

Returns:

Either the provided molecule, or a brand new one.

Return type:

vermouth.molecule.Molecule

run_system(system)

Process system.

Parameters:

system (vermouth.system.System) – The system to process. Is modified in-place.