geometries.h File Reference

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Classes
struct	coord_3D
struct	vectormag_3D
struct	coord_nD
struct	nD_index
struct	nD_ptrs
struct	coord_nDi
struct	plane
struct	boxinfo
Defines
#define	PI   3.1415926535897932384626433832795028
#define	get_vector_from_coords(a, b)   coord_to_vec(subtract_coord(b,a))
Functions
void	rotate_vector_to_Z_list (coord_3D *, int, vectormag_3D)
coord_3D	get_geometric_center (coord_3D *c, int nc)
coord_3D	get_geometric_center_dp (coord_3D **c, int nc)
plane	get_plane (coord_3D, coord_3D, coord_3D)
plane	get_plane_for_ring (int n, coord_3D **r)
double	get_signed_distance_from_point_to_plane (plane p, coord_3D pt)
vectormag_3D	normalize_vec (vectormag_3D)
vectormag_3D	scalarmult_vec (vectormag_3D, double)
vectormag_3D	add_vec (vectormag_3D, vectormag_3D)
vectormag_3D	subtract_vec (vectormag_3D, vectormag_3D)
coord_3D	scalarmult_coord (coord_3D, double)
coord_3D	add_coord (coord_3D, coord_3D)
coord_3D	subtract_coord (coord_3D, coord_3D)
vectormag_3D	get_crossprod (vectormag_3D, vectormag_3D)
double	get_dotprod (vectormag_3D, vectormag_3D)
double	get_magnitude (vectormag_3D)
vectormag_3D	zero_vec ()
coord_3D	zero_coord ()
coord_3D	vec_to_coord (vectormag_3D)
vectormag_3D	coord_to_vec (coord_3D)
void	initialize_coord_3D (coord_3D *c)
void	initialize_vectormag_3D (vectormag_3D *v)
void	initialize_plane (plane *p)
double	get_angle_between_vectors (vectormag_3D a, vectormag_3D b)
double	get_angle_ABC_points (coord_3D a, coord_3D b, coord_3D c)
double	get_dihedral_ABCD_points (coord_3D a, coord_3D b, coord_3D c, coord_3D d)
double	get_distance_AB_points (coord_3D a, coord_3D b)
void	translate_coords_dp_list (coord_3D **coords, int num_coords, coord_3D shift)
double *	create_rotation_matrix (coord_3D point, vectormag_3D direction, double theta)
void	destroy_rotation_matrix (double *matrix)
void	apply_rotation_matrix_to_coord_p (coord_3D *c, double *matrix)
void	rotate_coords_about_axis_dp_list (coord_3D **coords, int num_coords, coord_3D point, vectormag_3D direction, double theta)
coord_3D	get_cartesian_point_from_internal_coords (coord_3D a, coord_3D b, coord_3D c, double theta, double phi, double distance)
void	orient_coords2_to_coords1_dp_list (coord_3D **coords, int num_coords, const coord_3D *bond_atom_a, coord_3D *bond_atom_b, double distance, const coord_3D *angle_atom_a, double theta, coord_3D *angle_atom_b, double rho, const coord_3D *dih_atom_a, coord_3D *dih_atom_b, double tau, const coord_3D *tor_atom_a, const coord_3D *ref_angle_a, double phi, coord_3D *tor_atom_b, coord_3D *ref_atom_b, double omega)