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- builtins.object
-
- Restraint
- pyPot.PyPot(builtins.object)
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- H3JNCPot
class H3JNCPot(pyPot.PyPot) |
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H3JNCPot(name, simulation=None)
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- 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
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class Restraint(builtins.object) |
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Restraint(sel1, sel2, obs, err, comment, pot)
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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)
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