Package schrodinger :: Package application :: Package desmond :: Module covalent_fep_prep :: Class SetupFEPJob
[hide private]
[frames] | no frames]

Class SetupFEPJob

object --+
         |
        SetupFEPJob

Instance Methods [hide private]
 
__init__(self, jobname, cd_params, total_proc, run_mapper_stage)
x.__init__(...) initializes x; see help(type(x)) for signature
 
write_files(self)
 
generate_subjob_msj(self, fname, buffer_width, MSJ_TEMPLATE)
 
generate_master_msj(self, run_mapper_stage=None)
 
modify_multisim_stage(self, raw)
 
modify_graph_stage(self, raw, run_mapper_stage)
 
set_opls_21(self, fname, raw)
 
set_lambda_hopping(self, fname, total_proc, raw)

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

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self, jobname, cd_params, total_proc, run_mapper_stage)
(Constructor)

 

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

Overrides: object.__init__