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

Computes the cartesian coordinates from the internal coordinates and the covalent structure of a molecular conformation. More...

#include <Molecular_cartesian_coordinates.hpp>

Public Types

typedef T_Molecular_cartesian_coordinates< ConformationType, CovalentStructure > Self
 
typedef CovalentStructure Covalent_structure
 
typedef SBL::Models::T_Conformation_traits< ConformationType > Conformation_traits
 
typedef Conformation_traits::FT FT
 
typedef Covalent_structure::Particle_rep Particle_rep
 
typedef Covalent_structure::Bond_rep Bond_rep
 
typedef Covalent_structure::Bond_angle_rep Bond_angle_rep
 
typedef Covalent_structure::Torsion_angle_rep Torsion_angle_rep
 
typedef Covalent_structure::Particles_iterator Particles_iterator
 
typedef Covalent_structure::Bonds_iterator Bonds_iterator
 
typedef Covalent_structure::Bond_angles_iterator Bond_angles_iterator
 
typedef Covalent_structure::Dihedral_angles_iterator Dihedral_angles_iterator
 
typedef Covalent_structure::Incident_bonds_iterator Incident_bonds_iterator
 
typedef std::vector< Particle_repContext
 
typedef std::stack< Particle_repStack_Points_to_compute
 
typedef std::stack< ContextStack_Context_to_compute_points
 
typedef std::unordered_map< Particle_rep, bool > Boolean_map_for_particles
 

Constructors

 T_Molecular_cartesian_coordinates (void)
 Builds an empty covalent structure. More...
 

Functor

template<class DistanceMap , class BondAngleMap , class DihedralAngleMap >
ConformationType operator() (const CovalentStructure &S, const DistanceMap &distances, const BondAngleMap &bond_angles, const DihedralAngleMap &dihedral_angles)
 Builds a conformation with cartesian coordinates from the input internal coordinates. More...
 

Detailed Description

template<class ConformationType, class CovalentStructure>
class SBL::CSB::T_Molecular_cartesian_coordinates< ConformationType, CovalentStructure >

Computes the cartesian coordinates from the internal coordinates and the covalent structure of a molecular conformation.

Computes the cartesian coordinates from the internal coordinates and the covalent structure of a molecular conformation.

Template Parameters
ConformationTypeRepresentation of the output conformation with cartesian coordinates.
CovalentStructureGraph representing the covalent structure of a conformation.

Member Typedef Documentation

◆ Bond_angle_rep

◆ Bond_angles_iterator

◆ Bond_rep

◆ Bonds_iterator

◆ Boolean_map_for_particles

typedef std::unordered_map<Particle_rep,bool> Boolean_map_for_particles

◆ Conformation_traits

◆ Context

typedef std::vector<Particle_rep> Context

◆ Covalent_structure

typedef CovalentStructure Covalent_structure

◆ Dihedral_angles_iterator

◆ FT

typedef Conformation_traits::FT FT

◆ Incident_bonds_iterator

◆ Particle_rep

◆ Particles_iterator

◆ Self

typedef T_Molecular_cartesian_coordinates<ConformationType, CovalentStructure> Self

◆ Stack_Context_to_compute_points

◆ Stack_Points_to_compute

◆ Torsion_angle_rep

Constructor & Destructor Documentation

◆ T_Molecular_cartesian_coordinates()

Builds an empty covalent structure.

Member Function Documentation

◆ operator()()

ConformationType operator() ( const CovalentStructure &  S,
const DistanceMap &  distances,
const BondAngleMap &  bond_angles,
const DihedralAngleMap &  dihedral_angles 
)

Builds a conformation with cartesian coordinates from the input internal coordinates.