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

number

type

sign()

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

static

Returns a with sign of b.