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

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

#include <Molecular_potential_energy_gradient.hpp>

Public Types

typedef T_Molecular_potential_energy_numerical_gradient< MolecularPotentialEnergy, PotentialEnergyParameters > Self
 
typedef MolecularPotentialEnergy::Conformation Conformation
 
typedef MolecularPotentialEnergy::FT FT
 
typedef MolecularPotentialEnergy::Covalent_structure Covalent_structure
 
typedef PotentialEnergyParameters::Unit_system_traits::Molar_energy_quantity Molar_energy_quantity
 
typedef PotentialEnergyParameters::Unit_system_traits::Molar_energy_gradient_quantity Molar_energy_gradient_quantity
 

Public Member Functions

void operator() (const Conformation &C, const Covalent_structure &S, std::vector< Molar_energy_gradient_quantity > &gradient, const FT &epsilon=0.00001) const
 

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.

Member Typedef Documentation

◆ Conformation

typedef MolecularPotentialEnergy::Conformation Conformation

◆ Covalent_structure

typedef MolecularPotentialEnergy::Covalent_structure Covalent_structure

◆ FT

typedef MolecularPotentialEnergy::FT FT

◆ Molar_energy_gradient_quantity

typedef PotentialEnergyParameters::Unit_system_traits::Molar_energy_gradient_quantity Molar_energy_gradient_quantity

◆ Molar_energy_quantity

typedef PotentialEnergyParameters::Unit_system_traits::Molar_energy_quantity Molar_energy_quantity

◆ Self

typedef T_Molecular_potential_energy_numerical_gradient<MolecularPotentialEnergy, PotentialEnergyParameters> Self

Member Function Documentation

◆ operator()()

void operator() ( const Conformation C,
const Covalent_structure S,
std::vector< Molar_energy_gradient_quantity > &  gradient,
const FT epsilon = 0.00001 
) const
inline