Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
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_3Canonized_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

◆ 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