T_Canonize_conformation< CovalentStructure, ConformationType > Class Template Reference

Given a structure , a conformation and a C-alpha, translate and rotate the structure so that this C-alpha is at the origin, its neighbor C is on the z-axis (negative), and its neighbor N is on the zx plane (x positive) More...

#include <Canonize_conformation.hpp>

Public Types
typedef SBL::Models::T_Conformation_traits< ConformationType >	Conformation_traits
typedef Conformation_traits::FT	FT
typedef CovalentStructure::Particle_rep	Particle_rep
typedef CGAL::Exact_predicates_inexact_constructions_kernel	K
typedef K::Point_3	Point_3
typedef K::Vector_3	Vector_3
typedef std::map< int, Point_3 >	Canonized_segment

Functors
Canonized_segment	operator() (const CovalentStructure &S, const ConformationType &C, Particle_rep Ca, int n, bool use_virtual_atom) const
ConformationType	operator() (const CovalentStructure &S, const ConformationType &C, Particle_rep Ca) const

Base Geometry
ConformationType	get_center_of_mass (const ConformationType &C) const

Detailed Description

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

Given a structure , a conformation and a C-alpha, translate and rotate the structure so that this C-alpha is at the origin, its neighbor C is on the z-axis (negative), and its neighbor N is on the zx plane (x positive)

Given a structure , a conformation and a C-alpha, translate and rotate the structure so that this C-alpha is at the origin, its neighbor C is on the z-axis (negative), and its neighbor N is on the zx plane (x positive).

Member Typedef Documentation

Canonized_segment

typedef std::map<int, Point_3> Canonized_segment

Conformation_traits

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

FT

typedef Conformation_traits::FT FT

K

typedef CGAL::Exact_predicates_inexact_constructions_kernel K

Particle_rep

typedef CovalentStructure::Particle_rep Particle_rep

Point_3

typedef K::Point_3 Point_3

Vector_3

typedef K::Vector_3 Vector_3

Member Function Documentation

get_center_of_mass()

ConformationType get_center_of_mass ( const ConformationType &  C ) const

inline

operator()() [1/2]

ConformationType operator() ( const CovalentStructure &  S, const ConformationType &  C, Particle_rep  Ca  ) const

inline

operator()() [2/2]

T_Canonize_conformation< CovalentStructure, ConformationType >::Canonized_segment operator() ( const CovalentStructure &  S, const ConformationType &  C, Particle_rep  Ca, int  n, bool  use_virtual_atom  ) const

inline