vermouth.processors.sort_molecule_atoms module

Provides a processor that sorts atoms within molecules.

class vermouth.processors.sort_molecule_atoms.SortMoleculeAtoms[source]

Bases: vermouth.processors.processor.Processor

Sort the atoms within a molecule by chain, resid, and resname.

This is usefull, for instance, when atoms have been added (e.g. missing atoms identified by vermouth.processors.repair_graph.RepairGraph). The atom keys are left identical, only the order of the nodes is changed.