Class FEPSimulationReport

object --+
         |
        FEPSimulationReport

Instance Methods

__init__(self, basename, fep_type, cfg=None, charge_correction=None)
x.__init__(...) initializes x; see help(type(x)) for signature

export(self)

get_cms(self)

get_cpu_gpu_info(self)

get_sim_time_ns(self)

get_job_type(self)

get_ensemble(self)

get_temperature(self)

read_cms(self, basename)

get_nwaters(self)

get_entry_title(self)

get_ff(self)

read_cfg(self, basename)

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

Inherited from object: __class__

Method Details

x.__init__(...) initializes x; see help(type(x)) for signature