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

Defines the term associated to the torsion angle contribution in a linear structure. More...

#include <Molecular_potential_energy_linear_structure.hpp>

Public Types

typedef T_Molecular_potential_energy_torsion_angle_in_linear_structure_term< ConformationType, CovalentStructure, PotentialEnergyParameters > Self
 
typedef ConformationType Conformation
 
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 Potential_energy_parameters
 
typedef PotentialEnergyParameters::Unit_system_traits::Molar_energy_quantity Molar_energy_quantity
 

Public Member Functions

Molar_energy_quantity operator() (const ConformationType &C, const CovalentStructure &S, const Torsion_angle_rep &angle) const
 

Detailed Description

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

Defines the term associated to the torsion angle contribution in a linear structure.

It uses knowledge on the secondary structure to infer this term.

Template Parameters
ConformationTypeType of the input geometric conformation as defined in the package ConformationTraits
CovalentStructureType of the input covalent structure as defined in the package Molecular_covalent_structure
PotentialEnergyParametersClass 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_quantity

typedef PotentialEnergyParameters::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_in_linear_structure_term<ConformationType, CovalentStructure, PotentialEnergyParameters> Self

◆ Torsion_angle_rep

typedef CovalentStructure::Torsion_angle_rep Torsion_angle_rep

Member Function Documentation

◆ operator()()

T_Molecular_potential_energy_torsion_angle_in_linear_structure_term< ConformationType, CovalentStructure, PotentialEnergyParameters >::Molar_energy_quantity operator() ( const ConformationType &  C,
const CovalentStructure &  S,
const Torsion_angle_rep angle 
) const
inline