pele.angleaxis._cpp_aa

Module source

# distutils: language = C++ # cython: language_level=3str

This provides an interface to the c++ angle axis + rigid body classes. Not everything is implemented in c++, just the parts that were bottlenecks in python.

class pele.angleaxis._cpp_aa.RBPotentialWrapper

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class RBPotentialWrapper(_cdef_RBPotentialWrapper):

c++ potential wrapper for Rigid Body potentials

    Parameters
    -----------
    topology : class derived from RBTopology
        this defines all the information about the topology of the rigid body system,
        in particular how to convert from rigid body coords to atomistic coords and back.
    atomistic_potential : pele potential
        this class will compute the energy and gradient in atomistic coordinates

class pele.angleaxis._cpp_aa.cdefTransformAACluster

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class cdefTransformAACluster(_cdef_TransformAACluster):

Routines that apply transformations to a cluster of rigid bodies

Parameters:

topologyobject

class pele.angleaxis._cpp_aa.cdefMeasureAngleAxisCluster

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class cdefMeasureAngleAxisCluster(_cdef_MeasureAngleAxisCluster):

Routines that perform measurements on a cluster of rigid bodies

Parameters:

topologyobject

class pele.angleaxis._cpp_aa.cdefRBTopology

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class cdefRBTopology(_cdef_RBTopology):

Routines that perform measurements on a cluster of rigid bodies

Parameters:

python_topologyobject

This is the pythonic topology class which contains all the information needed to construct the c++ topology class.