avePot1		index
avePot1.py

ensemble average a potential term
 
Used with an ensembleSimulation.EnsembleSimulation for an energy
term which is a simple ensemble average of an energy term. i.e. the
potential is 
 
      E = sum_i w_i E_i
 
where the sum is over all members of an ensemble, w_i is the weight
for ensemble member i, and E_i is the averaged energy.
 
Constructors:
 
   AvePot( otherPotentialName, args )
 
otherPotentialName could be e.g. xplorPot.XplorPot, noePot.NOEPot, etc. args are the arguments which these other terms
take. 
 
*or*
 
   AvePot( pot )
 
where pot is a previously defined potential term.
 
Methods:
 
  calcEnergy()
  calcEnergyAndDerivs()
 
  potName()
  instanceName()
 
  subPot() - return pot.Pot object which is averaged over.
 
  ensWeigth(index) - return the ensemble weight associated with the
                     specified member.
  setEnsWeights(vals) - use the specified ensemble weights instead of those
                        in the underlying EnsembleSimulation.
 
Accessors (read/write)
  scale - scale factor for the term. Overall scale is product of this value
          and subPot->scale().
  useSimEnsWeight - whether to use the ensemble wieghts set with setEnsWeights
                    or to use those of the underlying EnsembleSimulation.
 
Additionally, all of the methods of the underlying class can be accessed as if
the AvePot object was actually the sub-potential type.
 
 
 
# This file was created automatically by SWIG.
# Don't modify this file, modify the SWIG interface instead.
# This file is compatible with both classic and new-style classes.

 
Classes
       
__builtin__.object
AvePot
AvePotPtr
AvePot_LetterClass
AvePot_LetterClassPtr
Modified
ModifiedPtr
ModifiedBase
ModifiedBasePtr

 
class AvePot(__builtin__.object)
   
 

 
  Methods defined here:
__del__(self, destroy=<built-in function delete_AvePot>)

 
__deref__(*args)

 
__getattr__ lambda self, name

 
__init__(self, *args)

 
__mul__(*args)

 
__oldinit0__ = __init__(self, *args)

 
__oldinit__ = __init__(self, *args)

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
calcEnergy(*args)

 
calcEnergyAndDerivs(*args)

 
decrRefCount(*args)

 
energyMaybeDerivs0(*args)

 
energyMaybeDerivs1(*args)

 
energyMaybeDerivs2(*args)

 
energyMaybeDerivs3(*args)

 
energyMaybeDerivs4(*args)

 
ensWeight(*args)

 
help(*args)

 
incrRefCount(*args)

 
instanceData(*args)

 
instanceName(*args)

 
numRestraints(*args)

 
pointer(*args)

 
potName(*args)

 
rcPot(*args)

 
registerInstanceData(*args)

 
registerTo(*args)

 
resetPotName(*args)

 
rms(*args)

 
scale(*args)

 
setEnsWeights(*args)

 
setScale(*args)

 
setThreshold(*args)

 
setUseSimEnsWeights(*args)

 
simulation(*args)

 
subPot(self)

 
threshold(*args)

 
unRegister(*args)

 
updateDelta(*args)

 
updateValues(*args)

 
useSimEnsWeights(*args)

 
violations(*args)

 
Properties defined here:
instanceData_

 
get = AvePot_instanceData__get(...)

 
set = AvePot_instanceData__set(...)

 
modified

 
get = AvePot_modified_get(...)

 
set = AvePot_modified_set(...)

 
registeredSimulations

 
get = AvePot_registeredSimulations_get(...)

 
set = AvePot_registeredSimulations_set(...)

 
Data and other attributes defined here:
__dict__ = <dictproxy object at 0x27617c0>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {'instanceData_': <built-in function AvePot_instanceData__get>, 'modified': <built-in function AvePot_modified_get>, 'registeredSimulations': <built-in function AvePot_registeredSimulations_get>}
__swig_setmethods__ = {'instanceData_': <built-in function AvePot_instanceData__set>, 'modified': <built-in function AvePot_modified_set>, 'registeredSimulations': <built-in function AvePot_registeredSimulations_set>}
__weakref__ = <attribute '__weakref__' of 'AvePot' objects>

 
list of weak references to the object (if defined)

 
class AvePotPtr(AvePot)
   
 

 
 
Method resolution order:
AvePotPtr
AvePot
__builtin__.object
Methods defined here:
__init__(self, this)

 
Methods inherited from AvePot:
__del__(self, destroy=<built-in function delete_AvePot>)

 
__deref__(*args)

 
__getattr__ lambda self, name

 
__mul__(*args)

 
__oldinit0__ = __init__(self, *args)

 
__oldinit__ = __init__(self, *args)

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
calcEnergy(*args)

 
calcEnergyAndDerivs(*args)

 
decrRefCount(*args)

 
energyMaybeDerivs0(*args)

 
energyMaybeDerivs1(*args)

 
energyMaybeDerivs2(*args)

 
energyMaybeDerivs3(*args)

 
energyMaybeDerivs4(*args)

 
ensWeight(*args)

 
help(*args)

 
incrRefCount(*args)

 
instanceData(*args)

 
instanceName(*args)

 
numRestraints(*args)

 
pointer(*args)

 
potName(*args)

 
rcPot(*args)

 
registerInstanceData(*args)

 
registerTo(*args)

 
resetPotName(*args)

 
rms(*args)

 
scale(*args)

 
setEnsWeights(*args)

 
setScale(*args)

 
setThreshold(*args)

 
setUseSimEnsWeights(*args)

 
simulation(*args)

 
subPot(self)

 
threshold(*args)

 
unRegister(*args)

 
updateDelta(*args)

 
updateValues(*args)

 
useSimEnsWeights(*args)

 
violations(*args)

 
Properties inherited from AvePot:
instanceData_

 
get = AvePot_instanceData__get(...)

 
set = AvePot_instanceData__set(...)

 
modified

 
get = AvePot_modified_get(...)

 
set = AvePot_modified_set(...)

 
registeredSimulations

 
get = AvePot_registeredSimulations_get(...)

 
set = AvePot_registeredSimulations_set(...)

 
Data and other attributes inherited from AvePot:
__dict__ = <dictproxy object at 0x2761478>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {'instanceData_': <built-in function AvePot_instanceData__get>, 'modified': <built-in function AvePot_modified_get>, 'registeredSimulations': <built-in function AvePot_registeredSimulations_get>}
__swig_setmethods__ = {'instanceData_': <built-in function AvePot_instanceData__set>, 'modified': <built-in function AvePot_modified_set>, 'registeredSimulations': <built-in function AvePot_registeredSimulations_set>}
__weakref__ = <attribute '__weakref__' of 'AvePot' objects>

 
list of weak references to the object (if defined)

 
class AvePot_LetterClass(__builtin__.object)
   
 

 
  Methods defined here:
__del__(self, destroy=<built-in function delete_AvePot_LetterClass>)

 
__getattr__ lambda self, name

 
__init__(self, *args)

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
energyMaybeDerivs0(*args)

 
energyMaybeDerivs1(*args)

 
help(*args)

 
numRestraints(*args)

 
rcPot(*args)

 
rms(*args)

 
setThreshold(*args)

 
subPot(self)

 
threshold(*args)

 
violations(*args)

 
Data and other attributes defined here:
__dict__ = <dictproxy object at 0x2761478>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'AvePot_LetterClass' objects>

 
list of weak references to the object (if defined)

 
class AvePot_LetterClassPtr(AvePot_LetterClass)
   
 

 
 
Method resolution order:
AvePot_LetterClassPtr
AvePot_LetterClass
__builtin__.object
Methods defined here:
__init__(self, this)

 
Methods inherited from AvePot_LetterClass:
__del__(self, destroy=<built-in function delete_AvePot_LetterClass>)

 
__getattr__ lambda self, name

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
energyMaybeDerivs0(*args)

 
energyMaybeDerivs1(*args)

 
help(*args)

 
numRestraints(*args)

 
rcPot(*args)

 
rms(*args)

 
setThreshold(*args)

 
subPot(self)

 
threshold(*args)

 
violations(*args)

 
Data and other attributes inherited from AvePot_LetterClass:
__dict__ = <dictproxy object at 0x2761280>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'AvePot_LetterClass' objects>

 
list of weak references to the object (if defined)

 
class Modified(__builtin__.object)
   
 

 
  Methods defined here:
__call__(*args)

 
__del__(self, destroy=<built-in function delete_Modified>)

 
__getattr__ lambda self, name

 
__init__(self, *args)

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
clear(*args)

 
set(*args)

 
update(*args)

 
value(*args)

 
Data and other attributes defined here:
MOD_SELF = 1
MOD_SIMULATION = 2
__dict__ = <dictproxy object at 0x27616a8>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'Modified' objects>

 
list of weak references to the object (if defined)

 
class ModifiedBase(__builtin__.object)
   
 

 
  Methods defined here:
__del__(self, destroy=<built-in function delete_ModifiedBase>)

 
__getattr__ lambda self, name

 
__init__(self)

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
registerTo(*args)

 
unRegister(*args)

 
updateValues(*args)

 
Properties defined here:
modified

 
get = ModifiedBase_modified_get(...)

 
set = ModifiedBase_modified_set(...)

 
registeredSimulations

 
get = ModifiedBase_registeredSimulations_get(...)

 
set = ModifiedBase_registeredSimulations_set(...)

 
Data and other attributes defined here:
__dict__ = <dictproxy object at 0x27616a8>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {'modified': <built-in function ModifiedBase_modified_get>, 'registeredSimulations': <built-in function ModifiedBase_registeredSimulations_get>}
__swig_setmethods__ = {'modified': <built-in function ModifiedBase_modified_set>, 'registeredSimulations': <built-in function ModifiedBase_registeredSimulations_set>}
__weakref__ = <attribute '__weakref__' of 'ModifiedBase' objects>

 
list of weak references to the object (if defined)

 
class ModifiedBasePtr(ModifiedBase)
   
 

 
 
Method resolution order:
ModifiedBasePtr
ModifiedBase
__builtin__.object
Methods defined here:
__init__(self, this)

 
Methods inherited from ModifiedBase:
__del__(self, destroy=<built-in function delete_ModifiedBase>)

 
__getattr__ lambda self, name

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
registerTo(*args)

 
unRegister(*args)

 
updateValues(*args)

 
Properties inherited from ModifiedBase:
modified

 
get = ModifiedBase_modified_get(...)

 
set = ModifiedBase_modified_set(...)

 
registeredSimulations

 
get = ModifiedBase_registeredSimulations_get(...)

 
set = ModifiedBase_registeredSimulations_set(...)

 
Data and other attributes inherited from ModifiedBase:
__dict__ = <dictproxy object at 0x2761168>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {'modified': <built-in function ModifiedBase_modified_get>, 'registeredSimulations': <built-in function ModifiedBase_registeredSimulations_get>}
__swig_setmethods__ = {'modified': <built-in function ModifiedBase_modified_set>, 'registeredSimulations': <built-in function ModifiedBase_registeredSimulations_set>}
__weakref__ = <attribute '__weakref__' of 'ModifiedBase' objects>

 
list of weak references to the object (if defined)

 
class ModifiedPtr(Modified)
   
 

 
 
Method resolution order:
ModifiedPtr
Modified
__builtin__.object
Methods defined here:
__init__(self, this)

 
Methods inherited from Modified:
__call__(*args)

 
__del__(self, destroy=<built-in function delete_Modified>)

 
__getattr__ lambda self, name

 
__repr__(self)

 
__setattr__ lambda self, name, value

 
clear(*args)

 
set(*args)

 
update(*args)

 
value(*args)

 
Data and other attributes inherited from Modified:
MOD_SELF = 1
MOD_SIMULATION = 2
__dict__ = <dictproxy object at 0x27614e8>

 
dictionary for instance variables (if defined)
__swig_getmethods__ = {}
__swig_setmethods__ = {}
__weakref__ = <attribute '__weakref__' of 'Modified' objects>

 
list of weak references to the object (if defined)

 
Functions
       
help(...)

 

 
Data
        __package__ = None
pyXplorHelp = Type help() for interactive help, or help(object) for help about object.