pele.potentials._sumgaussianpot_cpp

Module source

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

class pele.potentials._sumgaussianpot_cpp.GaussianPot

Source

cdef class GaussianPot(_pele.BasePotential):

python interface to c++ GaussianPot

Gaussian-shaped potential function. For given arrays mean and cov, the energy of a configuration with coordinates $x$ and $N$ degrees of freedom is given by: $ ext{energy}( ext{mean}; ext{cov}, x) = -exp left[ -1/2 sum_{i=1}^N (x_i - ext{mean}_i)^2 / ext{cov}_i ight]$.

Parameters:

meanarray

Mean of the gaussian, needs to be of length bdim.

covarray

Diagonal of the covariance matrix of the gaussian, needs to be of length bdim.

class pele.potentials._sumgaussianpot_cpp.SumGaussianPot

Source

cdef class SumGaussianPot(_pele.BasePotential):

Sum of GaussianPot

Sum of gaussian-shaped potentials.

Parameters:

meansarray, shape (number of gaussians, number of degrees of freedom)

Array of means for gaussian potential sum.

covarray, shape (number of gaussians, number of degrees of freedom)

Array of covariance matrix diagonals for gaussian potential sum.