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- pyPot.PyPot(builtins.object)
-
- DensPot
class DensPot(pyPot.PyPot) |
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DensPot(name, selection, target=1.1, radiusType='heavyatom', radii=None, mass=None)
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- Method resolution order:
- DensPot
- pyPot.PyPot
- builtins.object
Methods defined here:
- __del__(self, destroy=0)
- __init__(s, name, selection, target=1.1, radiusType='heavyatom', radii=None, mass=None)
- target is the target density in units of amu/A^3
- calcEnergy(s)
- calcEnergyAndDerivList(s, derivs=None)
- density(s, derivs=None)
- calculate molecular density based on the surface defined by the
sa member. If derivs is specified, the gradient of the density
with respect to each atom will be calculated.
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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