T_Molecular_covalent_structure_torsion_angle_gradient< ConformationType, CovalentStructure > Class Template Reference

Defines the gradient associated to the torsion angle. More...

#include <Molecular_potential_energy_gradient.hpp>

Public Types
typedef T_Molecular_covalent_structure_torsion_angle_gradient< ConformationType, CovalentStructure >	Self
typedef ConformationType	Conformation
typedef SBL::Models::T_Conformation_traits< Conformation >	Conformation_traits
typedef Conformation_traits::FT	FT
typedef CovalentStructure::Torsion_angle_rep	Torsion_angle_rep
typedef T_Molecular_primitive_internal_coordinates< Conformation, CovalentStructure >	Internal_coordinates

Public Member Functions
std::array< FT, 12 >	operator() (const ConformationType &C, const CovalentStructure &S, const Torsion_angle_rep &angle) const

Detailed Description

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

Defines the gradient associated to the torsion angle.

Defines the gradient associated to the torsion angle.

Template Parameters

ConformationType	The type of the input geometric conformation, as defined in the package ConformationTraits
CovalentStructure	The type of the input covalent structure, as defined in the package Molecular_covalent_structure

Member Typedef Documentation

Conformation

typedef ConformationType Conformation

Conformation_traits

typedef SBL::Models::T_Conformation_traits<Conformation> Conformation_traits

FT

typedef Conformation_traits::FT FT

Internal_coordinates

typedef T_Molecular_primitive_internal_coordinates<Conformation, CovalentStructure> Internal_coordinates

Self

typedef T_Molecular_covalent_structure_torsion_angle_gradient<ConformationType, CovalentStructure> Self

Torsion_angle_rep

typedef CovalentStructure::Torsion_angle_rep Torsion_angle_rep

Member Function Documentation

operator()()

std::array< typename T_Molecular_covalent_structure_torsion_angle_gradient< ConformationType, CovalentStructure >::FT, 12 > operator() ( const ConformationType &  C, const CovalentStructure &  S, const Torsion_angle_rep &  angle  ) const

inline