Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
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< ConformationConformation_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).

  \tparam ConformationType The type of the input geometric conformation, as defined in the package \ref ConformationTraits-package

  \tparam CovalentStructure The type of the input covalent structure, as defined in the package \ref Molecular_covalent_structure-package

  \tparam 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

◆ FT

typedef Conformation_traits::FT FT

◆ Internal_coordinates

◆ 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