Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
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T_Molecular_potential_energy_numerical_gradient< MolecularPotentialEnergy, PotentialEnergyParameters > Class Template Reference
Reference Manuals » Molecular_potential_energy

Computes numerically the gradient of a potential energy function. More...

#include <Molecular_potential_energy_gradient.hpp>

Detailed Description

template<class MolecularPotentialEnergy, class PotentialEnergyParameters>
class SBL::CSB::T_Molecular_potential_energy_numerical_gradient< MolecularPotentialEnergy, PotentialEnergyParameters >

Computes numerically the gradient of a potential energy function.

Given an epsilon value eps, it computes the value (f(x+eps)- f(x))/eps for each coordinate x, providing a naive numerical approximation of the gradient of f.