avePot
index
/home/schwitrs/xplor/python/avePot.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.
 
 
 

 
Classes
       
avePot1.AvePot(builtins.object)
AvePot

 
realAvePot = class AvePot(avePot1.AvePot)
    realAvePot(*args)
 
wrapper around avePot1.AvePot:
  construct from either an already created Pot:
    pot = XplorPot("BOND")
    AvePot(pot)
  or internally call the averaged pot's constructor
    AvePot(XplorPot,"BOND")
  where the first argument is the class constructor and the remaining
  are parameters for that constructor.
 
  __getattr__ is defined such that first the avePot1.AvePot attributes are
  used, and then those of the subPot are attempted.
 
 
Method resolution order:
AvePot
avePot1.AvePot
builtins.object

Methods defined here:
__getattr__(self, name)
__init__(self, *args)

Methods inherited from avePot1.AvePot:
__deref__(self, *args, **kwargs) -> 'AvePot *'
__oldinit0__ = __init__(self, *args)
__oldinit__ = __init__(self, *args, **kwargs)
__ref__(self, *args, **kwargs) -> 'AvePot &'
__repr__ = _swig_repr(self)
addEnsWeights(self, *args, **kwargs) -> 'void'
calcEnergy(self, *args, **kwargs) -> 'float_type'
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
calcWDerivs(self, *args, **kwargs) -> 'bool const'
clearEnsWeights(self, *args, **kwargs) -> 'void'
decrRefCnt(self, *args, **kwargs) -> 'void'
energyMaybeDerivs0(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivs1(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivs2(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivs3(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivs4(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivsPost(self, *args, **kwargs) -> 'float_type'
energyMaybeDerivsPre(self, *args, **kwargs) -> 'float_type'
ensWeight(self, *args, **kwargs) -> 'float_type'
ensWeights(self, *args, **kwargs) -> 'CDSList< float_type >'
ensWeightsInfo(self, *args, **kwargs) -> 'String'
getEnsWeights(self, *args, **kwargs) -> 'CDSList< VarEnsWeights > &'
incrRefCnt(self, *args, **kwargs) -> 'void'
instanceData(self, *args, **kwargs) -> 'PyObject *'
instanceName(self, *args, **kwargs) -> 'char const *'
numRestraints(self, *args, **kwargs) -> 'int'
potName(self, *args, **kwargs) -> 'char const *'
pyXplorHelp(self, *args, **kwargs) -> 'String'
rcPot(self, *args, **kwargs) -> 'rc_Pot'
refCnt(self, *args, **kwargs) -> 'int'
registerInstanceData(self, *args, **kwargs) -> 'void'
registerTo(self, *args, **kwargs) -> 'void'
resetInstanceName(self, *args, **kwargs) -> 'void'
resetPotName(self, *args, **kwargs) -> 'void'
rms(self, *args, **kwargs) -> 'float_type'
scale(self, *args, **kwargs) -> 'float_type const'
setCalcWDerivs(self, *args, **kwargs) -> 'void'
setEnsWeights(self, *args, **kwargs) -> 'void'
setScale(self, *args, **kwargs) -> 'void'
setThreshold(self, *args, **kwargs) -> 'void'
setUseSimEnsWeights(self, *args, **kwargs) -> 'void'
simulation(self, *args) -> 'EnsembleSimulation const *'
subPot(self)
threshold(self, *args, **kwargs) -> 'float_type'
unRegister(self, *args, **kwargs) -> 'void'
updateDelta(self, *args, **kwargs) -> 'void'
updateEnsWeights(self, *args, **kwargs) -> 'void'
updateValues(self, *args, **kwargs) -> 'void'
useSimEnsWeights(self, *args, **kwargs) -> 'bool const'
violations(self, *args, **kwargs) -> 'float_type'

Static methods inherited from avePot1.AvePot:
__swig_destroy__ = delete_AvePot(...)

Data descriptors inherited from avePot1.AvePot:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)
instanceDataCleanup

 
instanceDataCreate

 
instanceData_

 
modified

 
registeredSimulations

 
thisown

 
The membership flag

 
Functions
       
AvePot(*args)
help()

 
Data
        env = environ({'ARCH': 'Linux_x86_64', 'MWWM': 'allwm'...ib/Linux_x86_64::/usr/local/lib:/usr/local/lib'})