pestifer.tasks.continuation module

Definition of the ContinuationTask class for resetting the task chain to named values of the psf, pdb, xsc, and coor files.

Usage is described in the continuation documentation.

class pestifer.tasks.continuation.ContinuationTask(specs: dict = None, **kwargs)

Bases: PsfgenTask

This task only resets the task chain to named values of the psf, pdb, xsc, and coor files

do()

Execute the psfgen task. This method initializes the task, ingests the base molecule, and runs the psfgen process. It also handles any necessary coormods and declashing of loops and glycans based on the task specifications. The results of the psfgen process are saved as a PSF/PDB fileset, and the state is updated accordingly.