 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.

## ◆ Gmpfr

 typedef CGAL::Gmpfr Gmpfr

## ◆ Point

 typedef CGAL::Point_3 > Point

## ◆ Point_d

 typedef CGAL::Point_3 > Point_d

## ◆ Vector

 typedef CGAL::Vector_3 > Vector

## ◆ Vector_d

 typedef CGAL::Vector_3 > Vector_d

## ◆ 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
 number type

## ◆ sign()

 Molecular_coordinates_utilities::Gmpfr sign ( Gmpfr a, Gmpfr b )
static

Returns a with sign of b.