T_Molecular_covalent_structure_optimal< ParticleInfo > Class Template Reference

Optimized representation of the covalent structure of a molecular conformation. More...

#include <Molecular_covalent_structure_optimal.hpp>

Traversal
Bond_angles_iterator	bond_angles_begin (bool is_embedded=true) const
	Iterate over the bond angles (u, v, w) so that u and v are the largest indices lower than w such that (u, v) and (v, w) are bonds.
Bond_angles_iterator	bond_angles_end (bool is_embedded=true) const
	Iterate over the bond angles (u, v, w) so that u and v are the largest indices lower than w such that (u, v) and (v, w) are bonds.
Dihedral_angles_iterator	dihedral_angles_begin (bool is_embedded=true) const
	Iterate over the torsion angles (u, v, w, t) so that u, v and w are the largest indices lower than t such that (u, v), (v, w) and (w, t) are bonds.
Dihedral_angles_iterator	dihedral_angles_end (bool is_embedded=true) const
	Iterate over the torsion angles (u, v, w, t) so that u, v and w are the largest indices lower than t such that (u, v), (v, w) and (w, t) are bonds.
Improper_angles_iterator	improper_angles_begin (bool is_embedded=true) const
	Iterate over the torsion angles (u, v, w, t) so that (u, v), (u, w) and (u, t) are bonds.
Improper_angles_iterator	improper_angles_end (bool is_embedded=true) const
	Iterate over the torsion angles (u, v, w, t) so that (u, v), (u, w) and (u, t) are bonds.

Detailed Description

template<class ParticleInfo = std::string>
class SBL::CSB::T_Molecular_covalent_structure_optimal< ParticleInfo >

Optimized representation of the covalent structure of a molecular conformation.

ASK Augustin

Template Parameters

ParticleInfo

Information to attached to the particle (default is a simple string). It should be comparable (less operator) and streamable.

Member Function Documentation

bond_angles_begin()

template<class ParticleInfo>

T_Molecular_covalent_structure_optimal< ParticleInfo >::Bond_angles_iterator bond_angles_begin ( bool is_embedded = true ) const

inline

Iterate over the bond angles (u, v, w) so that u and v are the largest indices lower than w such that (u, v) and (v, w) are bonds.

bond_angles_end()

template<class ParticleInfo>

T_Molecular_covalent_structure_optimal< ParticleInfo >::Bond_angles_iterator bond_angles_end ( bool is_embedded = true ) const

inline

Iterate over the bond angles (u, v, w) so that u and v are the largest indices lower than w such that (u, v) and (v, w) are bonds.

dihedral_angles_begin()

template<class ParticleInfo>

T_Molecular_covalent_structure_optimal< ParticleInfo >::Dihedral_angles_iterator dihedral_angles_begin ( bool is_embedded = true ) const

inline

Iterate over the torsion angles (u, v, w, t) so that u, v and w are the largest indices lower than t such that (u, v), (v, w) and (w, t) are bonds.

dihedral_angles_end()

template<class ParticleInfo>

T_Molecular_covalent_structure_optimal< ParticleInfo >::Dihedral_angles_iterator dihedral_angles_end ( bool is_embedded = true ) const

inline

Iterate over the torsion angles (u, v, w, t) so that u, v and w are the largest indices lower than t such that (u, v), (v, w) and (w, t) are bonds.

improper_angles_begin()

template<class ParticleInfo>

T_Molecular_covalent_structure_optimal< ParticleInfo >::Improper_angles_iterator improper_angles_begin ( bool is_embedded = true ) const

inline

Iterate over the torsion angles (u, v, w, t) so that (u, v), (u, w) and (u, t) are bonds.

improper_angles_end()

template<class ParticleInfo>

T_Molecular_covalent_structure_optimal< ParticleInfo >::Improper_angles_iterator improper_angles_end ( bool is_embedded = true ) const

inline

Iterate over the torsion angles (u, v, w, t) so that (u, v), (u, w) and (u, t) are bonds.