h3JNCPot
index
/home/schwitrs/xplor/python/h3JNCPot.py


 
#create Pot derived from PyPot

 
Classes
       
builtins.object
Restraint
pyPot.PyPot(builtins.object)
H3JNCPot

 
class H3JNCPot(pyPot.PyPot)
    H3JNCPot(name, simulation=None)
 

 
 
Method resolution order:
H3JNCPot
pyPot.PyPot
builtins.object

Methods defined here:
__init__(s, name, simulation=None)
Create a new H3JNC potential with the given instance name and
an optional simulation argument.
calcEnergy(s)
calcEnergyAndDerivList(s, derivs)
numRestraints(s)
readRestraint(s, line)
readRestraints(s, restraintString)
Read in restraint table
restraints(s)
rms(s)
showRestraints(s)
violations(s)

Methods inherited from pyPot.PyPot:
__deref__(self, *args, **kwargs) -> 'PyPot *'
__oldinit__ = __init__(self, *args, **kwargs)
__ref__(self, *args, **kwargs) -> 'PyPot &'
__repr__ = _swig_repr(self)
calcEnergyAndDerivs(self, *args, **kwargs) -> 'float_type'
decrRefCnt(self, *args, **kwargs) -> 'void'
incrRefCnt(self, *args, **kwargs) -> 'void'
instanceData(self, *args, **kwargs) -> 'PyObject *'
instanceName(self, *args, **kwargs) -> 'char const *'
potName(self, *args, **kwargs) -> 'char const *'
pyXplorHelp(self, *args, **kwargs) -> 'String'
pythonPot(self, *args, **kwargs) -> 'PyObject *'
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'
scale(self, *args, **kwargs) -> 'float_type const'
setScale(self, *args, **kwargs) -> 'void'
setThreshold(self, *args, **kwargs) -> 'void'
threshold(self, *args, **kwargs) -> 'float_type const'
unRegister(self, *args, **kwargs) -> 'void'
updateDelta(self, *args, **kwargs) -> 'void'
updateValues(self, *args, **kwargs) -> 'void'

Static methods inherited from pyPot.PyPot:
__swig_destroy__ = delete_PyPot(...)

Data descriptors inherited from pyPot.PyPot:
__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

 
class Restraint(builtins.object)
    Restraint(sel1, sel2, obs, err, comment, pot)
 

 
  Methods defined here:
__init__(s, sel1, sel2, obs, err, comment, pot)
Initialize self.  See help(type(self)) for accurate signature.
calc(s)
deriv(s, dlist)
Called after energy.
diff(s)
energy(s)
name(s)
violated(s)

Data descriptors defined here:
__dict__

 
dictionary for instance variables (if defined)
__weakref__

 
list of weak references to the object (if defined)

 
Functions
       
analyze(potList)
perform analysis of H3JNCPOt terms and return nicely formatted summary