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- builtins.object
-
- Restraint
- pyPot.PyPot(builtins.object)
-
- HMXPot
class HMXPot(pyPot.PyPot) |
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HMXPot(name, selection, dummyAtoms, resids, data, repel=2.1)
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- Method resolution order:
- HMXPot
- pyPot.PyPot
- builtins.object
Methods defined here:
- __del__(self, destroy=0)
- __init__(s, name, selection, dummyAtoms, resids, data, repel=2.1)
- calcEnergy(s)
- calcEnergyAndDerivList(s, derivs=None)
- correlation(s)
- numRestraints(s)
- offset(s)
- restraints(s)
- scaleFactor(s)
- selection(s)
- showRestraints(s)
- simulation(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'
- rms(self, *args, **kwargs) -> 'float_type'
- 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'
- violations(self, *args, **kwargs) -> 'float_type'
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(pot, segid, resname, resid, obs)
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Methods defined here:
- __init__(s, pot, segid, resname, resid, obs)
- Initialize self. See help(type(self)) for accurate signature.
- diff(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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