Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
T_Molecular_potential_energy_gradient< Contribution, Contributions > Class Template Reference

Sum of the contributions of an energy gradient term to the potential energy gradient function. More...

#include <Molecular_potential_energy_gradient.hpp>

Public Types

typedef T_Molecular_potential_energy_gradient< Contribution, Contributions... > Self
 
typedef Contribution::Conformation Conformation
 
typedef Contribution::FT FT
 
typedef Contribution::Covalent_structure Covalent_structure
 
typedef Contribution::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
 

Detailed Description

template<class Contribution, typename... Contributions>
class SBL::CSB::T_Molecular_potential_energy_gradient< Contribution, Contributions >

Sum of the contributions of an energy gradient term to the potential energy gradient function.

Sum of the contributions of an energy gradient term to the potential energy gradient function.

Member Typedef Documentation

◆ Conformation

typedef Contribution::Conformation Conformation

◆ Covalent_structure

typedef Contribution::Covalent_structure Covalent_structure

◆ FT

typedef Contribution::FT FT

◆ Molar_energy_gradient_quantity

typedef Contribution::Molar_energy_gradient_quantity Molar_energy_gradient_quantity

◆ Self

typedef T_Molecular_potential_energy_gradient<Contribution, Contributions...> Self

Member Function Documentation

◆ operator()()

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