symmetries_finite.c File Reference

#include <config.h>
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <string_f.h>

Include dependency graph for symmetries_finite.c:

Classes
struct	ATOM
struct	_SYMMETRY_ELEMENT_
struct	POINT_GROUP

Macros
#define	DIMENSION   3
#define	MAXPARAM   7
#define	PointGroupsCount   (sizeof(PointGroups) / sizeof(POINT_GROUP))

Typedefs
typedef struct _SYMMETRY_ELEMENT_	SYMMETRY_ELEMENT

Functions
int	true (void)
double	pow2 (double x)
int	establish_pairs (SYMMETRY_ELEMENT *elem)
int	check_transform_order (SYMMETRY_ELEMENT *elem)
int	same_transform (SYMMETRY_ELEMENT *a, SYMMETRY_ELEMENT *b)
SYMMETRY_ELEMENT *	alloc_symmetry_element (void)
void	destroy_symmetry_element (SYMMETRY_ELEMENT *elem)
int	check_transform_quality (SYMMETRY_ELEMENT *elem)
double	eval_optimization_target_function (SYMMETRY_ELEMENT *elem, int *finish)
void	get_params (SYMMETRY_ELEMENT *elem, double values[])
void	set_params (SYMMETRY_ELEMENT *elem, double values[])
void	optimize_transformation_params (SYMMETRY_ELEMENT *elem)
int	refine_symmetry_element (SYMMETRY_ELEMENT *elem, int build_table)
void	mirror_atom (SYMMETRY_ELEMENT *plane, ATOM *from, ATOM *to)
SYMMETRY_ELEMENT *	init_mirror_plane (int i, int j)
SYMMETRY_ELEMENT *	init_ultimate_plane (void)
void	invert_atom (SYMMETRY_ELEMENT *center, ATOM *from, ATOM *to)
SYMMETRY_ELEMENT *	init_inversion_center (void)
void	rotate_atom (SYMMETRY_ELEMENT *axis, ATOM *from, ATOM *to)
SYMMETRY_ELEMENT *	init_ultimate_axis (void)
SYMMETRY_ELEMENT *	init_c2_axis (int i, int j, double support[DIMENSION])
SYMMETRY_ELEMENT *	init_axis_parameters (double a[3], double b[3], double c[3])
SYMMETRY_ELEMENT *	init_higher_axis (int ia, int ib, int ic)
void	rotate_reflect_atom (SYMMETRY_ELEMENT *axis, ATOM *from, ATOM *to)
SYMMETRY_ELEMENT *	init_improper_axis (int ia, int ib, int ic)
void	find_center_of_something (void)
void	find_planes (void)
void	destroy_planes (void)
void	find_inversion_centers (void)
void	destroy_inversion_centers (void)
void	find_infinity_axis (void)
void	find_c2_axes (void)
void	destroy_normal_axes ()
void	destroy_improper_axes ()
void	find_higher_axes (void)
void	find_improper_axes (void)
void	report_planes (void)
void	report_inversion_centers (void)
void	report_axes (void)
void	report_improper_axes (void)
void	report_and_reset_counters (void)
void	find_symmetry_elements (void)
int	compare_axes (const void *a, const void *b)
void	sort_symmetry_elements (void)
void	report_symmetry_elements_verbose (void)
void	summarize_symmetry_elements (void)
void	report_symmetry_elements_brief ()
void	identify_point_group (int *point_group)
void	FC_FUNC_ (symmetries_finite_init, SYMMETRIES_FINITE_INIT) const
void	FC_FUNC_ (symmetries_finite_get_group_name, SYMMETRIES_FINITE_GET_GROUP_NAME) const
void	FC_FUNC_ (symmetries_finite_get_group_elements, SYMMETRIES_FINITE_GET_GROUP_ELEMENTS) const
void	FC_FUNC_ (symmetries_finite_end, SYMMETRIES_FINITE_END)()

Variables
POINT_GROUP	PointGroups []
char *	PointGroupRejectionReason = NULL

Macro Definition Documentation

DIMENSION

#define DIMENSION   3

MAXPARAM

#define MAXPARAM   7

PointGroupsCount

#define PointGroupsCount   (sizeof(PointGroups) / sizeof(POINT_GROUP))

Typedef Documentation

SYMMETRY_ELEMENT

typedef struct _SYMMETRY_ELEMENT_ SYMMETRY_ELEMENT

Function Documentation

true()

int true

(

void

)

pow2()

double pow2

(

double

x

)

establish_pairs()

int establish_pairs

(

SYMMETRY_ELEMENT *

elem

)

check_transform_order()

int check_transform_order

(

SYMMETRY_ELEMENT *

elem

)

same_transform()

int same_transform	(	SYMMETRY_ELEMENT *	a,
		SYMMETRY_ELEMENT *	b
	)

alloc_symmetry_element()

SYMMETRY_ELEMENT * alloc_symmetry_element

(

void

)

destroy_symmetry_element()

void destroy_symmetry_element

(

SYMMETRY_ELEMENT *

elem

)

check_transform_quality()

int check_transform_quality

(

SYMMETRY_ELEMENT *

elem

)

eval_optimization_target_function()

double eval_optimization_target_function	(	SYMMETRY_ELEMENT *	elem,
		int *	finish
	)

get_params()

void get_params	(	SYMMETRY_ELEMENT *	elem,
		double	values[]
	)

set_params()

void set_params	(	SYMMETRY_ELEMENT *	elem,
		double	values[]
	)

optimize_transformation_params()

void optimize_transformation_params

(

SYMMETRY_ELEMENT *

elem

)

refine_symmetry_element()

int refine_symmetry_element	(	SYMMETRY_ELEMENT *	elem,
		int	build_table
	)

mirror_atom()

void mirror_atom	(	SYMMETRY_ELEMENT *	plane,
		ATOM *	from,
		ATOM *	to
	)

init_mirror_plane()

SYMMETRY_ELEMENT * init_mirror_plane	(	int	i,
		int	j
	)

init_ultimate_plane()

SYMMETRY_ELEMENT * init_ultimate_plane

(

void

)

invert_atom()

void invert_atom	(	SYMMETRY_ELEMENT *	center,
		ATOM *	from,
		ATOM *	to
	)

init_inversion_center()

SYMMETRY_ELEMENT * init_inversion_center

(

void

)

rotate_atom()

void rotate_atom	(	SYMMETRY_ELEMENT *	axis,
		ATOM *	from,
		ATOM *	to
	)

init_ultimate_axis()

SYMMETRY_ELEMENT * init_ultimate_axis

(

void

)

init_c2_axis()

SYMMETRY_ELEMENT * init_c2_axis	(	int	i,
		int	j,
		double	support[DIMENSION]
	)

init_axis_parameters()

SYMMETRY_ELEMENT * init_axis_parameters	(	double	a[3],
		double	b[3],
		double	c[3]
	)

init_higher_axis()

SYMMETRY_ELEMENT * init_higher_axis	(	int	ia,
		int	ib,
		int	ic
	)

rotate_reflect_atom()

void rotate_reflect_atom	(	SYMMETRY_ELEMENT *	axis,
		ATOM *	from,
		ATOM *	to
	)

init_improper_axis()

SYMMETRY_ELEMENT * init_improper_axis	(	int	ia,
		int	ib,
		int	ic
	)

find_center_of_something()

void find_center_of_something

(

void

)

find_planes()

void find_planes

(

void

)

destroy_planes()

void destroy_planes

(

void

)

find_inversion_centers()

void find_inversion_centers

(

void

)

destroy_inversion_centers()

void destroy_inversion_centers

(

void

)

find_infinity_axis()

void find_infinity_axis

(

void

)

find_c2_axes()

void find_c2_axes

(

void

)

destroy_normal_axes()

void destroy_normal_axes

(

)

destroy_improper_axes()

void destroy_improper_axes

(

)

find_higher_axes()

void find_higher_axes

(

void

)

find_improper_axes()

void find_improper_axes

(

void

)

report_planes()

void report_planes

(

void

)

report_inversion_centers()

void report_inversion_centers

(

void

)

report_axes()

void report_axes

(

void

)

report_improper_axes()

void report_improper_axes

(

void

)

report_and_reset_counters()

void report_and_reset_counters

(

void

)

find_symmetry_elements()

void find_symmetry_elements

(

void

)

compare_axes()

int compare_axes	(	const void *	a,
		const void *	b
	)

sort_symmetry_elements()

void sort_symmetry_elements

(

void

)

report_symmetry_elements_verbose()

void report_symmetry_elements_verbose

(

void

)

summarize_symmetry_elements()

void summarize_symmetry_elements

(

void

)

report_symmetry_elements_brief()

void report_symmetry_elements_brief

(

)

identify_point_group()

void identify_point_group

(

int *

point_group

)

FC_FUNC_() [1/4]

void FC_FUNC_	(	symmetries_finite_init	,
		SYMMETRIES_FINITE_INIT
	)		const

FC_FUNC_() [2/4]

void FC_FUNC_	(	symmetries_finite_get_group_name	,
		SYMMETRIES_FINITE_GET_GROUP_NAME
	)		const

FC_FUNC_() [3/4]

void FC_FUNC_	(	symmetries_finite_get_group_elements	,
		SYMMETRIES_FINITE_GET_GROUP_ELEMENTS
	)		const

FC_FUNC_() [4/4]

void FC_FUNC_	(	symmetries_finite_end	,
		SYMMETRIES_FINITE_END
	)

Variable Documentation

PointGroups

POINT_GROUP PointGroups[]

PointGroupRejectionReason

char* PointGroupRejectionReason = NULL