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_rep >	Context
typedef std::stack< Particle_rep >	Stack_Points_to_compute
typedef std::stack< Context >	Stack_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

ConformationType	Representation of the output conformation with cartesian coordinates.
CovalentStructure	Graph representing the covalent structure of a conformation.

Member Typedef Documentation

Bond_angle_rep

typedef Covalent_structure::Bond_angle_rep Bond_angle_rep

Bond_angles_iterator

typedef Covalent_structure::Bond_angles_iterator Bond_angles_iterator

Bond_rep

typedef Covalent_structure::Bond_rep Bond_rep

Bonds_iterator

typedef Covalent_structure::Bonds_iterator Bonds_iterator

Boolean_map_for_particles

typedef std::unordered_map<Particle_rep,bool> Boolean_map_for_particles

Conformation_traits

typedef SBL::Models::T_Conformation_traits<ConformationType> Conformation_traits

Context

typedef std::vector<Particle_rep> Context

Covalent_structure

typedef CovalentStructure Covalent_structure

Dihedral_angles_iterator

typedef Covalent_structure::Dihedral_angles_iterator Dihedral_angles_iterator

FT

typedef Conformation_traits::FT FT

Incident_bonds_iterator

typedef Covalent_structure::Incident_bonds_iterator Incident_bonds_iterator

Particle_rep

typedef Covalent_structure::Particle_rep Particle_rep

Particles_iterator

typedef Covalent_structure::Particles_iterator Particles_iterator

Self

typedef T_Molecular_cartesian_coordinates<ConformationType, CovalentStructure> Self

Stack_Context_to_compute_points

typedef std::stack<Context> Stack_Context_to_compute_points

Stack_Points_to_compute

typedef std::stack<Particle_rep> Stack_Points_to_compute

Torsion_angle_rep

typedef Covalent_structure::Torsion_angle_rep Torsion_angle_rep

Constructor & Destructor Documentation

T_Molecular_cartesian_coordinates()

T_Molecular_cartesian_coordinates ( void  )

inline

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.