geometry.h File Reference

#include <math.h>

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Defines
#define	get_vector(a, b)   subtract(b,a)
Typedefs
typedef coord_3D	vector
typedef coord_3D	coord
Functions
double	get_angle (coord a, coord b, coord c)
double	get_dihedral (coord a, coord b, coord c, coord d)
double	norm (vector a)
vector	scale (vector v, double c)
vector	cross (vector a, vector b)
vector	normalize (vector v)
double	dot (vector a, vector b)
double	dist (coord x, coord y)
vector	subtract (vector a, vector b)
vector	add (vector a, vector b)
void	translate_coords (coord **coords, int num_coords, coord shift)
double *	create_rotation_matrix (coord point, vector direction, double theta)
void	destroy_rotation_matrix (double *matrix)
void	apply_rotation_matrix (coord *c, double *matrix)
void	rotate_coords (coord **coords, int num_coords, coord point, vector direction, double theta)
coord	find_attachment_point (coord a, coord b, coord c, double theta, double phi, double distance)
void	fix_coords (coord **coords, int num_coords, const coord *bond_atom_a, coord *bond_atom_b, double distance, const coord *angle_atom_a, double theta, coord *angle_atom_b, double rho, const coord *dih_atom_a, coord *dih_atom_b, double tau, const coord *tor_atom_a, const coord *ref_angle_a, double phi, coord *tor_atom_b, coord *ref_atom_b, double omega)

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Define Documentation

#define get_vector	(		a,
			b
	)		subtract(b,a)

Definition at line 47 of file geometry.h.

Referenced by orient_coords2_to_coords1_dp_list().

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Typedef Documentation

typedef coord_3D coord

Definition at line 8 of file geometry.h.

typedef coord_3D vector

Definition at line 6 of file geometry.h.

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Function Documentation

vector add	(	vector	a,
		vector	b
	)

void apply_rotation_matrix	(	coord *	c,
		double *	matrix
	)

double* create_rotation_matrix	(	coord	point,
		vector	direction,
		double	theta
	)

vector cross	(	vector	a,
		vector	b
	)

Referenced by orient_coords2_to_coords1_dp_list().

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double dist	(	coord	x,
		coord	y
	)

double dot	(	vector	a,
		vector	b
	)

coord find_attachment_point	(	coord	a,
		coord	b,
		coord	c,
		double	theta,
		double	phi,
		double	distance
	)

Referenced by orient_coords2_to_coords1_dp_list().

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void fix_coords	(	coord **	coords,
		int	num_coords,
		const coord *	bond_atom_a,
		coord *	bond_atom_b,
		double	distance,
		const coord *	angle_atom_a,
		double	theta,
		coord *	angle_atom_b,
		double	rho,
		const coord *	dih_atom_a,
		coord *	dih_atom_b,
		double	tau,
		const coord *	tor_atom_a,
		const coord *	ref_angle_a,
		double	phi,
		coord *	tor_atom_b,
		coord *	ref_atom_b,
		double	omega
	)

double get_angle	(	coord	a,
		coord	b,
		coord	c
	)

Referenced by orient_coords2_to_coords1_dp_list().

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double get_dihedral	(	coord	a,
		coord	b,
		coord	c,
		coord	d
	)

Referenced by orient_coords2_to_coords1_dp_list().

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double norm

(

vector

a

)

vector normalize

(

vector

v

)

void rotate_coords	(	coord **	coords,
		int	num_coords,
		coord	point,
		vector	direction,
		double	theta
	)

Referenced by orient_coords2_to_coords1_dp_list().

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vector scale	(	vector	v,
		double	c
	)

vector subtract	(	vector	a,
		vector	b
	)

Referenced by orient_coords2_to_coords1_dp_list().

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void translate_coords	(	coord **	coords,
		int	num_coords,
		coord	shift
	)

Referenced by orient_coords2_to_coords1_dp_list().

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