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- Method resolution order:
- DensPot
- pyPot.PyPot
- __builtin__.object
Methods defined here:
- __del__(self, destroy=0)
- __init__(s, name, selection, target=1.1000000000000001, 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__(*args)
- __getattr__ lambda self, name
- __mul__(*args)
- __oldinit__ = __init__(self, *args)
- __repr__(self)
- __setattr__ lambda self, name, value
- calcEnergyAndDerivs(*args)
- decrRefCount(*args)
- help(*args)
- incrRefCount(*args)
- instanceData(*args)
- instanceName(*args)
- numRestraints(*args)
- pointer(*args)
- potName(*args)
- pythonPot(*args)
- registerInstanceData(*args)
- registerTo(*args)
- resetPotName(*args)
- rms(*args)
- scale(*args)
- setScale(*args)
- setThreshold(*args)
- threshold(*args)
- unRegister(*args)
- updateDelta(*args)
- updateValues(*args)
- violations(*args)
Properties inherited from pyPot.PyPot:
- instanceData_
- get = PyPot_instanceData__get(...)
- set = PyPot_instanceData__set(...)
- modified
- get = PyPot_modified_get(...)
- set = PyPot_modified_set(...)
- registeredSimulations
- get = PyPot_registeredSimulations_get(...)
- set = PyPot_registeredSimulations_set(...)
Data and other attributes inherited from pyPot.PyPot:
- __dict__ = <dictproxy object at 0x241d980>
dictionary for instance variables (if defined)
- __swig_getmethods__ = {'instanceData_': <built-in function PyPot_instanceData__get>, 'modified': <built-in function PyPot_modified_get>, 'registeredSimulations': <built-in function PyPot_registeredSimulations_get>}
- __swig_setmethods__ = {'instanceData_': <built-in function PyPot_instanceData__set>, 'modified': <built-in function PyPot_modified_set>, 'registeredSimulations': <built-in function PyPot_registeredSimulations_set>}
- __weakref__ = <attribute '__weakref__' of 'PyPot' objects>
list of weak references to the object (if defined)
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