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


 

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

 
class AnglePot(pyPot.PyPot)
    AnglePot(name, angleList)
 

 
 
Method resolution order:
AnglePot
pyPot.PyPot
builtins.object

Methods defined here:
__init__(s, name, angleList)
Create a new AnglePot term, given the name and a list of atom triples.
Create a new AnglePot potential with the given instance name and
an optional simulation argument.
calcEnergy(s)
calcEnergyAndDerivList(s, derivs)
numRestraints(s)
restraints(s)
rms(s)
RMSD in degrees
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(atom1, atom2, atom3, forcec, target, comment, pot)
 

 
  Methods defined here:
__init__(s, atom1, atom2, atom3, forcec, target, comment, pot)
min1 and min2 are input in degrees
deriv(s, dlist)
Called after energy.
diff(s)
Return difference from target value in degrees.
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 AnglePot terms and return nicely formatted summary

 
Data
        DEG2RAD = 0.017453292519943295
RAD2DEG = 57.29577951308232
pi = 3.141592653589793