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Pydoc: module anglePot

anglePot

index

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