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

Defines the CMap term associated to a pair of proper dihedral angles.
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#include <Molecular_potential_energy.hpp>

Public Types

typedef T_Molecular_potential_energy_cmap_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::Unit_system_traits::Molar_energy_quantity Molar_energy_quantity
 

Public Member Functions

Molar_energy_quantity operator() (const ConformationType &C, const CovalentStructure &S, const std::pair< Torsion_angle_rep, Torsion_angle_rep > &angles) const
 

Detailed Description

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

Defines the CMap term associated to a pair of proper dihedral angles.

The cmap term is defined for all distinct pairs of dihedral angles, even if in practice, it is offenly computed only for backbones dihedrals.

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
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

◆ Self

typedef T_Molecular_potential_energy_cmap_term<ConformationType, CovalentStructure, PotentialEnergyParameters> Self

◆ Torsion_angle_rep

typedef CovalentStructure::Torsion_angle_rep Torsion_angle_rep

Member Function Documentation

◆ operator()()

T_Molecular_potential_energy_cmap_term< ConformationType, CovalentStructure, PotentialEnergyParameters >::Molar_energy_quantity operator() ( const ConformationType &  C,
const CovalentStructure &  S,
const std::pair< Torsion_angle_rep, Torsion_angle_rep > &  angles 
) const
inline