geometry.c File Reference

#include <stdlib.h>
#include "geometries.h"

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Functions
double	get_angle_two_vectors (vectormag_3D a, vectormag_3D b)
double	get_angle_ABC (coord_3D a, coord_3D b, coord_3D c)
double	get_dihedral_bonded_ABCD (coord_3D a, coord_3D b, coord_3D c, coord_3D d)
void	translate_coords_dp_list (coord **coords, int num_coords, coord shift)
void	orient_coords2_to_coords1_dp_list (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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Function Documentation

double get_angle_ABC	(	coord_3D	a,
		coord_3D	b,
		coord_3D	c
	)

Definition at line 90 of file geometry.c.

References coord_to_vec(), get_angle_between_vectors(), and subtract_coord().

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double get_angle_two_vectors	(	vectormag_3D	a,
		vectormag_3D	b
	)

Definition at line 85 of file geometry.c.

References get_dotprod(), and normalize_vec().

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double get_dihedral_bonded_ABCD	(	coord_3D	a,
		coord_3D	b,
		coord_3D	c,
		coord_3D	d
	)

This assumes that the bonding goes as: A-B-C-D. When A and D are eclipsed, the angle is zero.

Definition at line 110 of file geometry.c.

References coord_to_vec(), vectormag_3D::d, get_crossprod(), get_dotprod(), scalarmult_vec(), and subtract_coord().

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