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Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
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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 |
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).
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 |
typedef ConformationType Conformation |
typedef Conformation_traits::FT FT |
typedef T_Molecular_primitive_internal_coordinates<Conformation, CovalentStructure> Internal_coordinates |
typedef Unit_system_traits::Molar_energy_quantity Molar_energy_quantity |
typedef PotentialEnergyParameters Potential_energy_parameters |
typedef T_Molecular_potential_energy_torsion_angle_gradient_periodic<ConformationType, CovalentStructure, PotentialEnergyParameters> Self |
typedef CovalentStructure::Torsion_angle_rep Torsion_angle_rep |
typedef PotentialEnergyParameters::Unit_system_traits Unit_system_traits |
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