Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
Molecular_coordinates_utilities Class Reference

class with static methods for internal coordinates computations. More...

#include <Molecular_coordinates_utilities.hpp>

Public Types

typedef CGAL::Gmpfr Gmpfr
 
typedef CGAL::Point_3< CGAL::Cartesian< Gmpfr > > Point
 
typedef CGAL::Vector_3< CGAL::Cartesian< Gmpfr > > Vector
 
typedef CGAL::Point_3< CGAL::Cartesian< double > > Point_d
 
typedef CGAL::Vector_3< CGAL::Cartesian< double > > Vector_d
 

Static functions

static Gmpfr get_bond_angle (Vector b1, Vector b2)
 Computes bondle angle using two vectors. More...
 
static Gmpfr get_torsion_angle (Vector b1, Vector b2, Vector b3)
 Computes torsion around midle vector given three. More...
 
template<class NT >
static void set_coordinates_n (NT r, NT theta, NT psi, CGAL::Point_3< CGAL::Cartesian< NT >> P1, CGAL::Point_3< CGAL::Cartesian< NT >> P2, CGAL::Point_3< CGAL::Cartesian< NT >> P3, CGAL::Point_3< CGAL::Cartesian< NT >> &P5)
 Sets the coordinate of a fourth point given three others and necessary internal coordinates. More...
 
static double get_dihedral_angle (Vector_d u, Vector_d v, Vector_d w)
 Computes torsion around midle vector given three. More...
 
static double get_bond_angle (Vector_d u, Vector_d v)
 Computes bondle angle using two vectors. More...
 
static Gmpfr get_bond_angle_ordered_vectors (Vector u, Vector v)
 Computes bondle angle using two vectors. More...
 
static Gmpfr sign (Gmpfr a, Gmpfr b)
 Returns a with sign of b. More...
 

Detailed Description

class with static methods for internal coordinates computations.

class with static methods for internal coordinates computations.

Member Typedef Documentation

◆ Gmpfr

typedef CGAL::Gmpfr Gmpfr

◆ Point

typedef CGAL::Point_3<CGAL::Cartesian<Gmpfr> > Point

◆ Point_d

typedef CGAL::Point_3<CGAL::Cartesian<double> > Point_d

◆ Vector

typedef CGAL::Vector_3<CGAL::Cartesian<Gmpfr> > Vector

◆ Vector_d

typedef CGAL::Vector_3<CGAL::Cartesian<double> > Vector_d

Member Function Documentation

◆ get_bond_angle() [1/2]

Molecular_coordinates_utilities::Gmpfr get_bond_angle ( Vector  b1,
Vector  b2 
)
static

Computes bondle angle using two vectors.

◆ get_bond_angle() [2/2]

double get_bond_angle ( Vector_d  u,
Vector_d  v 
)
static

Computes bondle angle using two vectors.

◆ get_bond_angle_ordered_vectors()

Molecular_coordinates_utilities::Gmpfr get_bond_angle_ordered_vectors ( Vector  u,
Vector  v 
)
static

Computes bondle angle using two vectors.

◆ get_dihedral_angle()

double get_dihedral_angle ( Vector_d  u,
Vector_d  v,
Vector_d  w 
)
static

Computes torsion around midle vector given three.

◆ get_torsion_angle()

Molecular_coordinates_utilities::Gmpfr get_torsion_angle ( Vector  b1,
Vector  b2,
Vector  b3 
)
static

Computes torsion around midle vector given three.

◆ set_coordinates_n()

void set_coordinates_n ( NT  r,
NT  theta,
NT  psi,
CGAL::Point_3< CGAL::Cartesian< NT >>  P1,
CGAL::Point_3< CGAL::Cartesian< NT >>  P2,
CGAL::Point_3< CGAL::Cartesian< NT >>  P3,
CGAL::Point_3< CGAL::Cartesian< NT >> &  P5 
)
static

Sets the coordinate of a fourth point given three others and necessary internal coordinates.

Template Parameters
numbertype

◆ sign()

Returns a with sign of b.