T_Molecular_potential_energy_torsion_angle_gradient_periodic< ConformationType, CovalentStructure, PotentialEnergyParameters > Class Template Reference

Defines the periodic gradient associated to the proper dihedral angle contribution. More...

#include <Molecular_potential_energy_gradient.hpp>

Public Types
typedef T_Molecular_potential_energy_torsion_angle_gradient_periodic< ConformationType, CovalentStructure, PotentialEnergyParameters >	Self
typedef ConformationType	Conformation
typedef PotentialEnergyParameters	Potential_energy_parameters
typedef T_Molecular_primitive_internal_coordinates< Conformation, CovalentStructure >	Internal_coordinates
typedef SBL::Models::T_Conformation_traits< Conformation >	Conformation_traits
typedef Conformation_traits::FT	FT
typedef CovalentStructure::Torsion_angle_rep	Torsion_angle_rep
typedef PotentialEnergyParameters::Unit_system_traits	Unit_system_traits
typedef Unit_system_traits::Molar_energy_gradient_quantity	Molar_energy_gradient_quantity
typedef Unit_system_traits::Molar_energy_quantity	Molar_energy_quantity

Public Member Functions
void	operator() (const ConformationType &C, const CovalentStructure &S, const Torsion_angle_rep &angle, std::vector< Molar_energy_gradient_quantity > &gradient) const

Detailed Description

template<class ConformationType, class CovalentStructure, class PotentialEnergyParameters>
class SBL::CSB::T_Molecular_potential_energy_torsion_angle_gradient_periodic< ConformationType, CovalentStructure, PotentialEnergyParameters >

Defines the periodic gradient associated to the proper dihedral angle contribution.

Note that if this gradient is used, 1-4 LJ special interactions have to be included (i.e interactions between first and fourth particles of a proper dihedral 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
PotentialEnergyParameters	Class defining the parameters of the associated force field as the class SBL::IO::T_Potential_energy_parameters

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

Molar_energy_gradient_quantity

typedef Unit_system_traits::Molar_energy_gradient_quantity Molar_energy_gradient_quantity

Molar_energy_quantity

typedef Unit_system_traits::Molar_energy_quantity Molar_energy_quantity

Potential_energy_parameters

typedef PotentialEnergyParameters Potential_energy_parameters

Self

typedef T_Molecular_potential_energy_torsion_angle_gradient_periodic<ConformationType, CovalentStructure, PotentialEnergyParameters> Self

Torsion_angle_rep

typedef CovalentStructure::Torsion_angle_rep Torsion_angle_rep

Unit_system_traits

typedef PotentialEnergyParameters::Unit_system_traits Unit_system_traits

Member Function Documentation

operator()()

void operator() ( const ConformationType &  C, const CovalentStructure &  S, const Torsion_angle_rep &  angle, std::vector< Molar_energy_gradient_quantity > &  gradient  ) const

inline