Class Fep

A Class to help with Demsond's FEP-specifc workup

Instance Methods

[hide private]

__init__(self, stage_workup=False, root=None)
For a thorough workup set "stage_workup" to a specific stage number.

workupFreeEnergy(self, free_cfg)

workupFFIOProps(self, ffio_cfg)
Testing for Ev:83177.

Method Details

[hide private]

init(self, stage_workup=False, root=None)
(Constructor)

For a thorough workup set "stage_workup" to a specific stage number. This performs workup on the indicated stage number's output files, including all lambda's.

workupFFIOProps(self, ffio_cfg)

Testing for Ev:83177. All total free energy calculations need to have i_ffio_grp* properties

Class Fep

__init__(self, stage_workup=False, root=None) (Constructor)

workupFFIOProps(self, ffio_cfg)

init(self, stage_workup=False, root=None)
(Constructor)