Molecular_coordinates_utilities Class Reference

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

#include <Molecular_coordinates_utilities.hpp>

Static functions
static Gmpfr	get_bond_angle (Vector b1, Vector b2)
	Computes bondle angle using two vectors.
static Gmpfr	get_torsion_angle (Vector b1, Vector b2, Vector b3)
	Computes torsion around midle vector given three.
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.
static double	get_dihedral_angle (Vector_d u, Vector_d v, Vector_d w)
	Computes torsion around midle vector given three.
static double	get_bond_angle (Vector_d u, Vector_d v)
	Computes bondle angle using two vectors.
static Gmpfr	get_bond_angle_ordered_vectors (Vector u, Vector v)
	Computes bondle angle using two vectors.
static Gmpfr	sign (Gmpfr a, Gmpfr b)
	Returns a with sign of b.

Detailed Description

class with static methods for internal coordinates computations.

class with static methods for internal coordinates computations.

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()

template<class NT>

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.