vecPairOrientPot
index


 
#each restraint defines two vectors using two AtomSels each
#
#           / (theta-theta0-thetaErr)^2 for theta>theta0+thetaErr
# energy = |  0                         for abs(theta-theta0) < thetaErr
#           \ (theta-theta0+thetaErr)^2 for theta<theta0-thetaErr
#
# where theta = acos( dot(unitVec(v1),unitVec(v2)) )
#

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

 
class Restraint(builtins.object)
    Restraint(pot, atomSel11, atomSel12, atomSel21, atomSel22, obs, err)
 

 
  Methods defined here:
__init__(s, pot, atomSel11, atomSel12, atomSel21, atomSel22, obs, err)
Initialize self.  See help(type(self)) for accurate signature.
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)

 
class VecPairOrientPot(pyPot.PyPot)
    VecPairOrientPot(name, restraintString=None, simulation=None)
 

 
 
Method resolution order:
VecPairOrientPot
pyPot.PyPot
builtins.object

Methods defined here:
__del__(self, destroy=0)
__init__(s, name, restraintString=None, simulation=None)
calcEnergy(s)
calcEnergyAndDerivList(s, derivs=None)
numRestraints(s)
readOneRestraint(term, string)
read one Xplor-NIH style restraint from the string argument,
and add it to term's restraints.
readRestraints(s, restraintString)
Read in restraint table
restraints(s)
rms(s)
showRestraints(s)
simulation(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

 
Functions
       
analyze(potList)
perform analysis of VecPairOrientPot terms and return nicely 
formatted summary.
ave(posVals)
Return average of sequence of Vec3 values