pele.potentials._pele

Module source

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

basic potential interface stuff

class pele.potentials._pele.BasePotential

Source

cdef class BasePotential(object):

this class defines the python interface for c++ potentials

Notes

for direct access to the underlying c++ potential use self.thisptr

BasePotential.getHessianInPlace()

Source

def getHessianInPlace(self, np.ndarray[double, ndim=1] x, np.ndarray[double, ndim=1] hess):

In Place gradient and hessian calls

class pele.potentials._pele.PairwisePotentialInterface

Source

cdef class PairwisePotentialInterface(BasePotential):

this class defines the python interface for c++ pair potentials

Notes

for direct access to the underlying c++ potential use self.thisptr