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- pyPot.PyPot(builtins.object)
-
- MaxHeightPot
class MaxHeightPot(pyPot.PyPot) |
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MaxHeightPot(name, selection, gamma=0.5, direction=(0, 0, 1), isProgress=False, target=None)
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- Method resolution order:
- MaxHeightPot
- pyPot.PyPot
- builtins.object
Methods defined here:
- __del__(self, destroy=0)
- __init__(s, name, selection, gamma=0.5, direction=(0, 0, 1), isProgress=False, target=None)
- Gamma is a distance in Angstrom - for smoothing the soft-max
functions. The direction argument specifies which direction
the maximum is computed for (z-direction by default). This
function sets the targetHeight member to the initial value of
height() unless the target value is given.
If isProgress is set to True, targetHeight is updated in every
call to calcEnergy() to the current value if it is less than
the current value.
- calcEnergy(s)
- calcEnergyAndDerivList(s, derivs=None)
- direction(s)
- Return the direction along which the maximum is computed.
- gamma(s)
- hardHeight(s)
- Return the hard max value.
- height(s)
- Return the soft max value.
- radii(s)
- Return sequence of atomic radii.
- selection(s)
- setDirection(s, vec3)
- Set the direction along which the maximum is computed.
- setGamma(s, val)
- setRadii(s, vec)
- Specify atomic radii. The vec argument must have len(selection())
elements.
- setSoftMaxType(s, val)
- simulation(s)
- softMaxType(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 *'
- numRestraints(self, *args, **kwargs) -> 'int'
- 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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