Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
T_Molecular_covalent_structure_bond_length_gradient< ConformationType, CovalentStructure > Class Template Reference

Defines the gradient associated to the bond length. More...

#include <Molecular_potential_energy_gradient.hpp>

Public Types

typedef T_Molecular_covalent_structure_bond_length_gradient< ConformationType, CovalentStructure > Self
typedef ConformationType Conformation
typedef SBL::Models::T_Conformation_traits< ConformationConformation_traits
typedef Conformation_traits::FT FT
typedef CovalentStructure::Particle_rep Particle_rep
typedef T_Molecular_primitive_internal_coordinates< Conformation, CovalentStructure > Internal_coordinates

Public Member Functions

std::array< FT, 6 > operator() (const ConformationType &C, const CovalentStructure &S, Particle_rep p, Particle_rep q) const

Detailed Description

template<class ConformationType, class CovalentStructure>
class SBL::CSB::T_Molecular_covalent_structure_bond_length_gradient< ConformationType, CovalentStructure >

Defines the gradient associated to the bond length.

Defines the gradient associated to the bond length.

Template Parameters
ConformationTypeThe type of the input geometric conformation, as defined in the package ConformationTraits
CovalentStructureThe type of the input covalent structure, as defined in the package Molecular_covalent_structure

Member Typedef Documentation

◆ Conformation

typedef ConformationType Conformation

◆ Conformation_traits

◆ FT

typedef Conformation_traits::FT FT

◆ Internal_coordinates

◆ Particle_rep

typedef CovalentStructure::Particle_rep Particle_rep

◆ Self

typedef T_Molecular_covalent_structure_bond_length_gradient<ConformationType, CovalentStructure> Self

Member Function Documentation

◆ operator()()

std::array< typename T_Molecular_covalent_structure_bond_length_gradient< ConformationType, CovalentStructure >::FT, 6 > operator() ( const ConformationType &  C,
const CovalentStructure &  S,
Particle_rep  p,
Particle_rep  q 
) const