Classes
struct	__fsid_t

struct	__mbstate_t

struct	_G_fpos_t

struct	_G_fpos64_t

struct	_IO_FILE

struct	ldiv_t

struct	lldiv_t

struct	__sigset_t

struct	timeval

struct	timespec

struct	fd_set

union	__atomic_wide_counter

struct	__pthread_internal_list

struct	__pthread_internal_slist

struct	__pthread_mutex_s

struct	__pthread_rwlock_arch_t

struct	__pthread_cond_s

struct	__once_flag

union	pthread_mutexattr_t

union	pthread_condattr_t

union	pthread_attr_t

union	pthread_mutex_t

union	pthread_cond_t

union	pthread_rwlock_t

union	pthread_rwlockattr_t

union	pthread_barrier_t

union	pthread_barrierattr_t

struct	_SYMMETRY_ELEMENT_

struct	POINT_GROUP

Typedefs
typedef unsigned char	__u_char

typedef unsigned short int	__u_short

typedef unsigned int	__u_int

typedef unsigned long int	__u_long

typedef signed char	__int8_t

typedef unsigned char	__uint8_t

typedef signed short int	__int16_t

typedef unsigned short int	__uint16_t

typedef signed int	__int32_t

typedef unsigned int	__uint32_t

typedef signed long int	__int64_t

typedef unsigned long int	__uint64_t

typedef __int8_t	__int_least8_t

typedef __uint8_t	__uint_least8_t

typedef __int16_t	__int_least16_t

typedef __uint16_t	__uint_least16_t

typedef __int32_t	__int_least32_t

typedef __uint32_t	__uint_least32_t

typedef __int64_t	__int_least64_t

typedef __uint64_t	__uint_least64_t

typedef long int	__quad_t

typedef unsigned long int	__u_quad_t

typedef long int	__intmax_t

typedef unsigned long int	__uintmax_t

typedef unsigned long int	__dev_t

typedef unsigned int	__uid_t

typedef unsigned int	__gid_t

typedef unsigned long int	__ino_t

typedef unsigned long int	__ino64_t

typedef unsigned int	__mode_t

typedef unsigned long int	__nlink_t

typedef long int	__off_t

typedef long int	__off64_t

typedef int	__pid_t

typedef long int	__clock_t

typedef unsigned long int	__rlim_t

typedef unsigned long int	__rlim64_t

typedef unsigned int	__id_t

typedef long int	__time_t

typedef unsigned int	__useconds_t

typedef long int	__suseconds_t

typedef long int	__suseconds64_t

typedef int	__daddr_t

typedef int	__key_t

typedef int	__clockid_t

typedef void *	__timer_t

typedef long int	__blksize_t

typedef long int	__blkcnt_t

typedef long int	__blkcnt64_t

typedef unsigned long int	__fsblkcnt_t

typedef unsigned long int	__fsblkcnt64_t

typedef unsigned long int	__fsfilcnt_t

typedef unsigned long int	__fsfilcnt64_t

typedef long int	__fsword_t

typedef long int	__ssize_t

typedef long int	__syscall_slong_t

typedef unsigned long int	__syscall_ulong_t

typedef __off64_t	__loff_t

typedef char *	__caddr_t

typedef long int	__intptr_t

typedef unsigned int	__socklen_t

typedef int	__sig_atomic_t

typedef float	float_t

typedef double	double_t

typedef long unsigned int	size_t

typedef __builtin_va_list	__gnuc_va_list

typedef struct _G_fpos_t	__fpos_t

typedef struct _G_fpos64_t	__fpos64_t

typedef struct _IO_FILE	__FILE

typedef struct _IO_FILE	FILE

typedef void	_IO_lock_t

typedef __gnuc_va_list	va_list

typedef __off_t	off_t

typedef __ssize_t	ssize_t

typedef __fpos_t	fpos_t

typedef __sigset_t	sigset_t

typedef __suseconds_t	suseconds_t

typedef long int	__fd_mask

typedef __fd_mask	fd_mask

typedef __blksize_t	blksize_t

typedef __blkcnt_t	blkcnt_t

typedef __fsblkcnt_t	fsblkcnt_t

typedef __fsfilcnt_t	fsfilcnt_t

typedef struct __pthread_internal_list	__pthread_list_t

typedef struct __pthread_internal_slist	__pthread_slist_t

typedef unsigned int	__tss_t

typedef unsigned long int	__thrd_t

typedef unsigned long int	pthread_t

typedef unsigned int	pthread_key_t

typedef int	pthread_once_t

typedef union pthread_attr_t	pthread_attr_t

typedef volatile int	pthread_spinlock_t

typedef struct __locale_struct *	__locale_t

typedef __locale_t	locale_t

typedef struct _SYMMETRY_ELEMENT_	SYMMETRY_ELEMENT

Functions
int	__fpclassify (double __value) __attribute__((__nothrow__

int __leaf__	__attribute__ ((__const__))

int	__signbit (double __value) __attribute__((__nothrow__

int	__isinf (double __value) __attribute__((__nothrow__

int	__finite (double __value) __attribute__((__nothrow__

int	__isnan (double __value) __attribute__((__nothrow__

int	__iseqsig (double __x, double __y) __attribute__((__nothrow__

int	__issignaling (double __value) __attribute__((__nothrow__

double	acos (double __x) __attribute__((__nothrow__

double	__acos (double __x) __attribute__((__nothrow__

double	asin (double __x) __attribute__((__nothrow__

double	__asin (double __x) __attribute__((__nothrow__

double	atan (double __x) __attribute__((__nothrow__

double	__atan (double __x) __attribute__((__nothrow__

double	atan2 (double __y, double __x) __attribute__((__nothrow__

double	__atan2 (double __y, double __x) __attribute__((__nothrow__

double	cos (double __x) __attribute__((__nothrow__

double	__cos (double __x) __attribute__((__nothrow__

double	sin (double __x) __attribute__((__nothrow__

double	__sin (double __x) __attribute__((__nothrow__

double	tan (double __x) __attribute__((__nothrow__

double	__tan (double __x) __attribute__((__nothrow__

double	cosh (double __x) __attribute__((__nothrow__

double	__cosh (double __x) __attribute__((__nothrow__

double	sinh (double __x) __attribute__((__nothrow__

double	__sinh (double __x) __attribute__((__nothrow__

double	tanh (double __x) __attribute__((__nothrow__

double	__tanh (double __x) __attribute__((__nothrow__

double	acosh (double __x) __attribute__((__nothrow__

double	__acosh (double __x) __attribute__((__nothrow__

double	asinh (double __x) __attribute__((__nothrow__

double	__asinh (double __x) __attribute__((__nothrow__

double	atanh (double __x) __attribute__((__nothrow__

double	__atanh (double __x) __attribute__((__nothrow__

double	exp (double __x) __attribute__((__nothrow__

double	__exp (double __x) __attribute__((__nothrow__

double	frexp (double __x, int *__exponent) __attribute__((__nothrow__

double	__frexp (double __x, int *__exponent) __attribute__((__nothrow__

double	ldexp (double __x, int __exponent) __attribute__((__nothrow__

double	__ldexp (double __x, int __exponent) __attribute__((__nothrow__

double	log (double __x) __attribute__((__nothrow__

double	__log (double __x) __attribute__((__nothrow__

double	log10 (double __x) __attribute__((__nothrow__

double	__log10 (double __x) __attribute__((__nothrow__

double	modf (double __x, double *__iptr) __attribute__((__nothrow__

double	__modf (double __x, double *__iptr) __attribute__((__nothrow__

double __leaf__	__attribute__ ((__nonnull__(2)))

double	expm1 (double __x) __attribute__((__nothrow__

double	__expm1 (double __x) __attribute__((__nothrow__

double	log1p (double __x) __attribute__((__nothrow__

double	__log1p (double __x) __attribute__((__nothrow__

double	logb (double __x) __attribute__((__nothrow__

double	__logb (double __x) __attribute__((__nothrow__

double	exp2 (double __x) __attribute__((__nothrow__

double	__exp2 (double __x) __attribute__((__nothrow__

double	log2 (double __x) __attribute__((__nothrow__

double	__log2 (double __x) __attribute__((__nothrow__

double	pow (double __x, double __y) __attribute__((__nothrow__

double	__pow (double __x, double __y) __attribute__((__nothrow__

double	sqrt (double __x) __attribute__((__nothrow__

double	__sqrt (double __x) __attribute__((__nothrow__

double	hypot (double __x, double __y) __attribute__((__nothrow__

double	__hypot (double __x, double __y) __attribute__((__nothrow__

double	cbrt (double __x) __attribute__((__nothrow__

double	__cbrt (double __x) __attribute__((__nothrow__

double	ceil (double __x) __attribute__((__nothrow__

double	__ceil (double __x) __attribute__((__nothrow__

double	fabs (double __x) __attribute__((__nothrow__

double	__fabs (double __x) __attribute__((__nothrow__

double	floor (double __x) __attribute__((__nothrow__

double	__floor (double __x) __attribute__((__nothrow__

double	fmod (double __x, double __y) __attribute__((__nothrow__

double	__fmod (double __x, double __y) __attribute__((__nothrow__

int	isinf (double __value) __attribute__((__nothrow__

int	finite (double __value) __attribute__((__nothrow__

double	drem (double __x, double __y) __attribute__((__nothrow__

double	__drem (double __x, double __y) __attribute__((__nothrow__

double	significand (double __x) __attribute__((__nothrow__

double	__significand (double __x) __attribute__((__nothrow__

double	copysign (double __x, double __y) __attribute__((__nothrow__

double	__copysign (double __x, double __y) __attribute__((__nothrow__

double	nan (const char *__tagb) __attribute__((__nothrow__

double	__nan (const char *__tagb) __attribute__((__nothrow__

int	isnan (double __value) __attribute__((__nothrow__

double	j0 (extern double lgamma_r(double)

int	remove (const char *__filename) __attribute__((__nothrow__

int	rename (const char __old, const char __new) __attribute__((__nothrow__

int	renameat (int __oldfd, const char __old, int __newfd, const char __new) __attribute__((__nothrow__

int	fclose (FILE *__stream)

FILE *	tmpfile (void)

size_t	__ctype_get_mb_cur_max (void)

static __inline __uint32_t	__bswap_32 (__uint32_t __bsx)

static __extension__ __inline __uint64_t	__bswap_64 (__uint64_t __bsx)

static __inline __uint16_t	__uint16_identity (__uint16_t __x)

static __inline __uint32_t	__uint32_identity (__uint32_t __x)

static __inline __uint64_t	__uint64_identity (__uint64_t __x)

int	select (int __nfds, fd_set __restrict __readfds, fd_set __restrict __writefds, fd_set __restrict __exceptfds, struct timeval __restrict __timeout)

int	pselect (int __nfds, fd_set __restrict __readfds, fd_set __restrict __writefds, fd_set __restrict __exceptfds, const struct timespec __restrict __timeout, const __sigset_t *__restrict __sigmask)

long int	random (void)

int	random_r (struct random_data __restrict __buf, int32_t __restrict __result) __attribute__((__nothrow__

int __leaf__	__attribute__ ((__nonnull__(1, 2)))

int	srandom_r (unsigned int __seed, struct random_data *__buf) __attribute__((__nothrow__

int	initstate_r (unsigned int __seed, char __restrict __statebuf, size_t __statelen, struct random_data __restrict __buf) __attribute__((__nothrow__

int __leaf__	__attribute__ ((__nonnull__(2, 4)))

int	setstate_r (char __restrict __statebuf, struct random_data __restrict __buf) __attribute__((__nothrow__

int	rand (void)

int	drand48_r (struct drand48_data __restrict __buffer, double __restrict __result) __attribute__((__nothrow__

int	erand48_r (unsigned short int __xsubi[3], struct drand48_data __restrict __buffer, double __restrict __result) __attribute__((__nothrow__

int	lrand48_r (struct drand48_data __restrict __buffer, long int __restrict __result) __attribute__((__nothrow__

int	nrand48_r (unsigned short int __xsubi[3], struct drand48_data __restrict __buffer, long int __restrict __result) __attribute__((__nothrow__

int	mrand48_r (struct drand48_data __restrict __buffer, long int __restrict __result) __attribute__((__nothrow__

int	jrand48_r (unsigned short int __xsubi[3], struct drand48_data __restrict __buffer, long int __restrict __result) __attribute__((__nothrow__

int	srand48_r (long int __seedval, struct drand48_data *__buffer) __attribute__((__nothrow__

int	seed48_r (unsigned short int __seed16v[3], struct drand48_data *__buffer) __attribute__((__nothrow__

int	lcong48_r (unsigned short int __param[7], struct drand48_data *__buffer) __attribute__((__nothrow__

__uint32_t	arc4random (void)

int	strcoll_l (const char __s1, const char __s2, locale_t __l) __attribute__((__nothrow__

int __leaf__	__attribute__ ((__pure__))

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[3])

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	symmetries_finite_init_ (const int natoms, const int types, const double positions, const int verbosity, int *point_group)

void	symmetries_finite_get_group_name_ (const int point_group, char name, unsigned long l1)

void	symmetries_finite_get_group_elements_ (const int point_group, char elements, unsigned long l1)

void	symmetries_finite_end_ ()

Variables
int	__leaf__

FILE *	stdin

FILE *	stdout

FILE *	stderr

	div_t

	ATOM

static double	ToleranceSame = 1e-3

static double	TolerancePrimary = 5e-2

static double	ToleranceFinal = 1e-4

static double	MaxOptStep = 5e-1

static double	MinOptStep = 1e-7

static double	GradientStep = 1e-7

static double	OptChangeThreshold = 1e-10

static double	CenterOfSomething [3]

static double *	DistanceFromCenter

static int	verbose = 0

static int	MaxOptCycles = 200

static int	OptChangeHits = 5

static int	MaxAxisOrder = 20

static int	AtomsCount = 0

static ATOM *	Atoms

static int	PlanesCount = 0

static SYMMETRY_ELEMENT **	Planes

static SYMMETRY_ELEMENT *	MolecularPlane

static int	InversionCentersCount = 0

static SYMMETRY_ELEMENT **	InversionCenters

static int	NormalAxesCount = 0

static SYMMETRY_ELEMENT **	NormalAxes

static int	ImproperAxesCount = 0

static SYMMETRY_ELEMENT **	ImproperAxes

static int *	NormalAxesCounts

static int *	ImproperAxesCounts

static int	BadOptimization = 0

static char *	SymmetryCode

static long	StatTotal = 0

static long	StatEarly = 0

static long	StatPairs = 0

static long	StatDups = 0

static long	StatOrder = 0

static long	StatOpt = 0

static long	StatAccept = 0

POINT_GROUP	PointGroups []

char *	PointGroupRejectionReason

Typedef Documentation

◆ __u_char

typedef unsigned char __u_char

Definition at line 65 of file symmetries_finite.c.

◆ __u_short

typedef unsigned short int __u_short

Definition at line 66 of file symmetries_finite.c.

◆ __u_int

typedef unsigned int __u_int

Definition at line 67 of file symmetries_finite.c.

◆ __u_long

typedef unsigned long int __u_long

Definition at line 68 of file symmetries_finite.c.

◆ __int8_t

typedef signed char __int8_t

Definition at line 71 of file symmetries_finite.c.

◆ __uint8_t

typedef unsigned char __uint8_t

Definition at line 72 of file symmetries_finite.c.

◆ __int16_t

typedef signed short int __int16_t

Definition at line 73 of file symmetries_finite.c.

◆ __uint16_t

typedef unsigned short int __uint16_t

Definition at line 74 of file symmetries_finite.c.

◆ __int32_t

typedef signed int __int32_t

Definition at line 75 of file symmetries_finite.c.

◆ __uint32_t

typedef unsigned int __uint32_t

Definition at line 76 of file symmetries_finite.c.

◆ __int64_t

typedef signed long int __int64_t

Definition at line 78 of file symmetries_finite.c.

◆ __uint64_t

typedef unsigned long int __uint64_t

Definition at line 79 of file symmetries_finite.c.

◆ __int_least8_t

typedef __int8_t __int_least8_t

Definition at line 86 of file symmetries_finite.c.

◆ __uint_least8_t

typedef __uint8_t __uint_least8_t

Definition at line 87 of file symmetries_finite.c.

◆ __int_least16_t

typedef __int16_t __int_least16_t

Definition at line 88 of file symmetries_finite.c.

◆ __uint_least16_t

typedef __uint16_t __uint_least16_t

Definition at line 89 of file symmetries_finite.c.

◆ __int_least32_t

typedef __int32_t __int_least32_t

Definition at line 90 of file symmetries_finite.c.

◆ __uint_least32_t

typedef __uint32_t __uint_least32_t

Definition at line 91 of file symmetries_finite.c.

◆ __int_least64_t

typedef __int64_t __int_least64_t

Definition at line 92 of file symmetries_finite.c.

◆ __uint_least64_t

typedef __uint64_t __uint_least64_t

Definition at line 93 of file symmetries_finite.c.

◆ __quad_t

typedef long int __quad_t

Definition at line 97 of file symmetries_finite.c.

◆ __u_quad_t

typedef unsigned long int __u_quad_t

Definition at line 98 of file symmetries_finite.c.

◆ __intmax_t

typedef long int __intmax_t

Definition at line 106 of file symmetries_finite.c.

◆ __uintmax_t

typedef unsigned long int __uintmax_t

Definition at line 107 of file symmetries_finite.c.

◆ __dev_t

typedef unsigned long int __dev_t

Definition at line 115 of file symmetries_finite.c.

◆ __uid_t

typedef unsigned int __uid_t

Definition at line 116 of file symmetries_finite.c.

◆ __gid_t

typedef unsigned int __gid_t

Definition at line 117 of file symmetries_finite.c.

◆ __ino_t

typedef unsigned long int __ino_t

Definition at line 118 of file symmetries_finite.c.

◆ __ino64_t

typedef unsigned long int __ino64_t

Definition at line 119 of file symmetries_finite.c.

◆ __mode_t

typedef unsigned int __mode_t

Definition at line 120 of file symmetries_finite.c.

◆ __nlink_t

typedef unsigned long int __nlink_t

Definition at line 121 of file symmetries_finite.c.

◆ __off_t

typedef long int __off_t

Definition at line 122 of file symmetries_finite.c.

◆ __off64_t

typedef long int __off64_t

Definition at line 123 of file symmetries_finite.c.

◆ __pid_t

typedef int __pid_t

Definition at line 124 of file symmetries_finite.c.

◆ __clock_t

typedef long int __clock_t

Definition at line 126 of file symmetries_finite.c.

◆ __rlim_t

typedef unsigned long int __rlim_t

Definition at line 127 of file symmetries_finite.c.

◆ __rlim64_t

typedef unsigned long int __rlim64_t

Definition at line 128 of file symmetries_finite.c.

◆ __id_t

typedef unsigned int __id_t

Definition at line 129 of file symmetries_finite.c.

◆ __time_t

typedef long int __time_t

Definition at line 130 of file symmetries_finite.c.

◆ __useconds_t

typedef unsigned int __useconds_t

Definition at line 131 of file symmetries_finite.c.

◆ __suseconds_t

typedef long int __suseconds_t

Definition at line 132 of file symmetries_finite.c.

◆ __suseconds64_t

typedef long int __suseconds64_t

Definition at line 133 of file symmetries_finite.c.

◆ __daddr_t

typedef int __daddr_t

Definition at line 135 of file symmetries_finite.c.

◆ __key_t

typedef int __key_t

Definition at line 136 of file symmetries_finite.c.

◆ __clockid_t

typedef int __clockid_t

Definition at line 139 of file symmetries_finite.c.

◆ __timer_t

typedef void* __timer_t

Definition at line 142 of file symmetries_finite.c.

◆ __blksize_t

typedef long int __blksize_t

Definition at line 145 of file symmetries_finite.c.

◆ __blkcnt_t

typedef long int __blkcnt_t

Definition at line 150 of file symmetries_finite.c.

◆ __blkcnt64_t

typedef long int __blkcnt64_t

Definition at line 151 of file symmetries_finite.c.

◆ __fsblkcnt_t

typedef unsigned long int __fsblkcnt_t

Definition at line 154 of file symmetries_finite.c.

◆ __fsblkcnt64_t

typedef unsigned long int __fsblkcnt64_t

Definition at line 155 of file symmetries_finite.c.

◆ __fsfilcnt_t

typedef unsigned long int __fsfilcnt_t

Definition at line 158 of file symmetries_finite.c.

◆ __fsfilcnt64_t

typedef unsigned long int __fsfilcnt64_t

Definition at line 159 of file symmetries_finite.c.

◆ __fsword_t

typedef long int __fsword_t

Definition at line 162 of file symmetries_finite.c.

◆ __ssize_t

typedef long int __ssize_t

Definition at line 164 of file symmetries_finite.c.

◆ __syscall_slong_t

typedef long int __syscall_slong_t

Definition at line 167 of file symmetries_finite.c.

◆ __syscall_ulong_t

typedef unsigned long int __syscall_ulong_t

Definition at line 169 of file symmetries_finite.c.

◆ __loff_t

typedef __off64_t __loff_t

Definition at line 173 of file symmetries_finite.c.

◆ __caddr_t

typedef char* __caddr_t

Definition at line 174 of file symmetries_finite.c.

◆ __intptr_t

typedef long int __intptr_t

Definition at line 177 of file symmetries_finite.c.

◆ __socklen_t

typedef unsigned int __socklen_t

Definition at line 180 of file symmetries_finite.c.

◆ __sig_atomic_t

typedef int __sig_atomic_t

Definition at line 185 of file symmetries_finite.c.

◆ float_t

typedef float float_t

Definition at line 208 of file symmetries_finite.c.

◆ double_t

typedef double double_t

Definition at line 209 of file symmetries_finite.c.

◆ size_t

typedef long unsigned int size_t

Definition at line 1109 of file symmetries_finite.c.

◆ __gnuc_va_list

typedef __builtin_va_list __gnuc_va_list

Definition at line 1115 of file symmetries_finite.c.

◆ __fpos_t

typedef struct _G_fpos_t __fpos_t

◆ __fpos64_t

typedef struct _G_fpos64_t __fpos64_t

◆ __FILE

typedef struct _IO_FILE __FILE

Definition at line 1159 of file symmetries_finite.c.

◆ FILE

typedef struct _IO_FILE FILE

Definition at line 1168 of file symmetries_finite.c.

◆ _IO_lock_t

typedef void _IO_lock_t

Definition at line 1180 of file symmetries_finite.c.

◆ va_list

typedef __gnuc_va_list va_list

Definition at line 1239 of file symmetries_finite.c.

◆ off_t

typedef __off_t off_t

Definition at line 1241 of file symmetries_finite.c.

◆ ssize_t

typedef __ssize_t ssize_t

Definition at line 1243 of file symmetries_finite.c.

◆ fpos_t

typedef __fpos_t fpos_t

Definition at line 1250 of file symmetries_finite.c.

◆ sigset_t

typedef __sigset_t sigset_t

Definition at line 1994 of file symmetries_finite.c.

◆ suseconds_t

typedef __suseconds_t suseconds_t

Definition at line 2038 of file symmetries_finite.c.

◆ __fd_mask

typedef long int __fd_mask

Definition at line 2044 of file symmetries_finite.c.

◆ fd_mask

typedef __fd_mask fd_mask

Definition at line 2064 of file symmetries_finite.c.

◆ blksize_t

typedef __blksize_t blksize_t

Definition at line 2086 of file symmetries_finite.c.

◆ blkcnt_t

typedef __blkcnt_t blkcnt_t

Definition at line 2093 of file symmetries_finite.c.

◆ fsblkcnt_t

typedef __fsblkcnt_t fsblkcnt_t

Definition at line 2097 of file symmetries_finite.c.

◆ fsfilcnt_t

typedef __fsfilcnt_t fsfilcnt_t

Definition at line 2101 of file symmetries_finite.c.

◆ __pthread_list_t

typedef struct __pthread_internal_list __pthread_list_t

◆ __pthread_slist_t

typedef struct __pthread_internal_slist __pthread_slist_t

◆ __tss_t

typedef unsigned int __tss_t

Definition at line 2204 of file symmetries_finite.c.

◆ __thrd_t

typedef unsigned long int __thrd_t

Definition at line 2205 of file symmetries_finite.c.

◆ pthread_t

typedef unsigned long int pthread_t

Definition at line 2215 of file symmetries_finite.c.

◆ pthread_key_t

typedef unsigned int pthread_key_t

Definition at line 2237 of file symmetries_finite.c.

◆ pthread_once_t

typedef int pthread_once_t

Definition at line 2241 of file symmetries_finite.c.

◆ pthread_attr_t

typedef union pthread_attr_t pthread_attr_t

Definition at line 2250 of file symmetries_finite.c.

◆ pthread_spinlock_t

typedef volatile int pthread_spinlock_t

Definition at line 2291 of file symmetries_finite.c.

◆ __locale_t

typedef struct __locale_struct* __locale_t

Definition at line 2847 of file symmetries_finite.c.

◆ locale_t

typedef __locale_t locale_t

Definition at line 2850 of file symmetries_finite.c.

◆ SYMMETRY_ELEMENT

typedef struct _SYMMETRY_ELEMENT_ SYMMETRY_ELEMENT

Function Documentation

◆ __fpclassify()

int __fpclassify ( double __value )

◆ attribute() [1/5]

int __leaf__ __attribute__ ( (__const__) )

◆ __signbit()

int __signbit ( double __value )

◆ __isinf()

int __isinf ( double __value )

◆ __finite()

int __finite ( double __value )

◆ __isnan()

int __isnan ( double __value )

◆ __iseqsig()

int __iseqsig	(	double	__x,
		double	__y
	)

◆ __issignaling()

int __issignaling ( double __value )

◆ acos()

double acos ( double __x )

◆ __acos()

double __acos ( double __x )

◆ asin()

double asin ( double __x )

◆ __asin()

double __asin ( double __x )

◆ atan()

double atan ( double __x )

◆ __atan()

double __atan ( double __x )

◆ atan2()

double atan2	(	double	__y,
		double	__x
	)

◆ __atan2()

double __atan2	(	double	__y,
		double	__x
	)

◆ cos()

double cos ( double __x )

◆ __cos()

double __cos ( double __x )

◆ sin()

double sin ( double __x )

◆ __sin()

double __sin ( double __x )

◆ tan()

double tan ( double __x )

◆ __tan()

double __tan ( double __x )

◆ cosh()

double cosh ( double __x )

◆ __cosh()

double __cosh ( double __x )

◆ sinh()

double sinh ( double __x )

◆ __sinh()

double __sinh ( double __x )

◆ tanh()

double tanh ( double __x )

◆ __tanh()

double __tanh ( double __x )

◆ acosh()

double acosh ( double __x )

◆ __acosh()

double __acosh ( double __x )

◆ asinh()

double asinh ( double __x )

◆ __asinh()

double __asinh ( double __x )

◆ atanh()

double atanh ( double __x )

◆ __atanh()

double __atanh ( double __x )

◆ exp()

double exp ( double __x )

◆ __exp()

double __exp ( double __x )

◆ frexp()

double frexp	(	double	__x,
		int *	__exponent
	)

◆ __frexp()

double __frexp	(	double	__x,
		int *	__exponent
	)

◆ ldexp()

double ldexp	(	double	__x,
		int	__exponent
	)

◆ __ldexp()

double __ldexp	(	double	__x,
		int	__exponent
	)

◆ log()

double log ( double __x )

◆ __log()

double __log ( double __x )

◆ log10()

double log10 ( double __x )

◆ __log10()

double __log10 ( double __x )

◆ modf()

double modf	(	double	__x,
		double *	__iptr
	)

◆ __modf()

double __modf	(	double	__x,
		double *	__iptr
	)

◆ attribute() [2/5]

double __leaf__ __attribute__ ( (__nonnull__(2)) )

◆ expm1()

double expm1 ( double __x )

◆ __expm1()

double __expm1 ( double __x )

◆ log1p()

double log1p ( double __x )

◆ __log1p()

double __log1p ( double __x )

◆ logb()

double logb ( double __x )

◆ __logb()

double __logb ( double __x )

◆ exp2()

double exp2 ( double __x )

◆ __exp2()

double __exp2 ( double __x )

◆ log2()

double log2 ( double __x )

◆ __log2()

double __log2 ( double __x )

◆ pow()

double pow	(	double	__x,
		double	__y
	)

◆ __pow()

double __pow	(	double	__x,
		double	__y
	)

◆ sqrt()

double sqrt ( double __x )

◆ __sqrt()

double __sqrt ( double __x )

◆ hypot()

double hypot	(	double	__x,
		double	__y
	)

◆ __hypot()

double __hypot	(	double	__x,
		double	__y
	)

◆ cbrt()

double cbrt ( double __x )

◆ __cbrt()

double __cbrt ( double __x )

◆ ceil()

double ceil ( double __x )

◆ __ceil()

double __ceil ( double __x )

◆ fabs()

double fabs ( double __x )

◆ __fabs()

double __fabs ( double __x )

◆ floor()

double floor ( double __x )

◆ __floor()

double __floor ( double __x )

◆ fmod()

double fmod	(	double	__x,
		double	__y
	)

◆ __fmod()

double __fmod	(	double	__x,
		double	__y
	)

◆ isinf()

int isinf ( double __value )

◆ finite()

int finite ( double __value )

◆ drem()

double drem	(	double	__x,
		double	__y
	)

◆ __drem()

double __drem	(	double	__x,
		double	__y
	)

◆ significand()

double significand ( double __x )

◆ __significand()

double __significand ( double __x )

◆ copysign()

double copysign	(	double	__x,
		double	__y
	)

◆ __copysign()

double __copysign	(	double	__x,
		double	__y
	)

◆ nan()

double nan ( const char * __tagb )

◆ __nan()

double __nan ( const char * __tagb )

◆ isnan()

int isnan ( double __value )

◆ j0()

double j0 ( extern double lgamma_r ( double )

Definition at line 385 of file symmetries_finite.c.

◆ remove()

int remove ( const char * __filename )

◆ rename()

int rename	(	const char *	__old,
		const char *	__new
	)

◆ renameat()

int renameat	(	int	__oldfd,
		const char *	__old,
		int	__newfd,
		const char *	__new
	)

◆ fclose()

int fclose ( FILE * __stream )

◆ tmpfile()

FILE * tmpfile ( void )

Definition at line 1275 of file symmetries_finite.c.

◆ __ctype_get_mb_cur_max()

size_t __ctype_get_mb_cur_max ( void )

Definition at line 1701 of file symmetries_finite.c.

◆ __bswap_32()

static __inline __uint32_t __bswap_32 ( __uint32_t __bsx )

static

Definition at line 1930 of file symmetries_finite.c.

◆ __bswap_64()

static __extension__ __inline __uint64_t __bswap_64 ( __uint64_t __bsx )

static

Definition at line 1940 of file symmetries_finite.c.

◆ __uint16_identity()

static __inline __uint16_t __uint16_identity ( __uint16_t __x )

static

Definition at line 1952 of file symmetries_finite.c.

◆ __uint32_identity()

static __inline __uint32_t __uint32_identity ( __uint32_t __x )

static

Definition at line 1958 of file symmetries_finite.c.

◆ __uint64_identity()

static __inline __uint64_t __uint64_identity ( __uint64_t __x )

static

Definition at line 1964 of file symmetries_finite.c.

◆ select()

int select	(	int	__nfds,
		fd_set *__restrict	__readfds,
		fd_set *__restrict	__writefds,
		fd_set *__restrict	__exceptfds,
		struct timeval *__restrict	__timeout
	)

◆ pselect()

int pselect	(	int	__nfds,
		fd_set *__restrict	__readfds,
		fd_set *__restrict	__writefds,
		fd_set *__restrict	__exceptfds,
		const struct timespec *__restrict	__timeout,
		const __sigset_t *__restrict	__sigmask
	)

◆ random()

long int random ( void )

Definition at line 2318 of file symmetries_finite.c.

◆ random_r()

int random_r	(	struct random_data *__restrict	__buf,
		int32_t *__restrict	__result
	)

◆ attribute() [3/5]

int __leaf__ __attribute__ ( (__nonnull__(1, 2)) )

Definition at line 1934 of file getopt_f.c.

◆ srandom_r()

int srandom_r	(	unsigned int	__seed,
		struct random_data *	__buf
	)

◆ initstate_r()

int initstate_r	(	unsigned int	__seed,
		char *__restrict	__statebuf,
		size_t	__statelen,
		struct random_data *__restrict	__buf
	)

◆ attribute() [4/5]

int __leaf__ __attribute__ ( (__nonnull__(2, 4)) )

◆ setstate_r()

int setstate_r	(	char *__restrict	__statebuf,
		struct random_data *__restrict	__buf
	)

◆ rand()

int rand ( void )

Definition at line 2370 of file symmetries_finite.c.

◆ drand48_r()

int drand48_r	(	struct drand48_data *__restrict	__buffer,
		double *__restrict	__result
	)

◆ erand48_r()

int erand48_r	(	unsigned short int	__xsubi[3],
		struct drand48_data *__restrict	__buffer,
		double *__restrict	__result
	)

◆ lrand48_r()

int lrand48_r	(	struct drand48_data *__restrict	__buffer,
		long int *__restrict	__result
	)

◆ nrand48_r()

int nrand48_r	(	unsigned short int	__xsubi[3],
		struct drand48_data *__restrict	__buffer,
		long int *__restrict	__result
	)

◆ mrand48_r()

int mrand48_r	(	struct drand48_data *__restrict	__buffer,
		long int *__restrict	__result
	)

◆ jrand48_r()

int jrand48_r	(	unsigned short int	__xsubi[3],
		struct drand48_data *__restrict	__buffer,
		long int *__restrict	__result
	)

◆ srand48_r()

int srand48_r	(	long int	__seedval,
		struct drand48_data *	__buffer
	)

◆ seed48_r()

int seed48_r	(	unsigned short int	__seed16v[3],
		struct drand48_data *	__buffer
	)

◆ lcong48_r()

int lcong48_r	(	unsigned short int	__param[7],
		struct drand48_data *	__buffer
	)

◆ arc4random()

__uint32_t arc4random ( void )

Definition at line 2454 of file symmetries_finite.c.

◆ strcoll_l()

int strcoll_l	(	const char *	__s1,
		const char *	__s2,
		locale_t	__l
	)

◆ attribute() [5/5]

int __leaf__ __attribute__ ( (__pure__) )

Definition at line 2855 of file symmetries_finite.c.

◆ true()

int true ( void )

Definition at line 3153 of file symmetries_finite.c.

◆ pow2()

double pow2 ( double x )

Definition at line 3225 of file symmetries_finite.c.

◆ establish_pairs()

int establish_pairs ( SYMMETRY_ELEMENT * elem )

Definition at line 3227 of file symmetries_finite.c.

◆ check_transform_order()

int check_transform_order ( SYMMETRY_ELEMENT * elem )

Definition at line 3292 of file symmetries_finite.c.

◆ same_transform()

int same_transform	(	SYMMETRY_ELEMENT *	a,
		SYMMETRY_ELEMENT *	b
	)

Definition at line 3335 of file symmetries_finite.c.

◆ alloc_symmetry_element()

SYMMETRY_ELEMENT * alloc_symmetry_element ( void )

Definition at line 3360 of file symmetries_finite.c.

◆ destroy_symmetry_element()

void destroy_symmetry_element ( SYMMETRY_ELEMENT * elem )

Definition at line 3404 of file symmetries_finite.c.

◆ check_transform_quality()

int check_transform_quality ( SYMMETRY_ELEMENT * elem )

Definition at line 3420 of file symmetries_finite.c.

◆ eval_optimization_target_function()

double eval_optimization_target_function	(	SYMMETRY_ELEMENT *	elem,
		int *	finish
	)

Definition at line 3445 of file symmetries_finite.c.

◆ get_params()

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

Definition at line 3520 of file symmetries_finite.c.

◆ set_params()

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

Definition at line 3524 of file symmetries_finite.c.

◆ optimize_transformation_params()

void optimize_transformation_params ( SYMMETRY_ELEMENT * elem )

Definition at line 3528 of file symmetries_finite.c.

◆ refine_symmetry_element()

int refine_symmetry_element	(	SYMMETRY_ELEMENT *	elem,
		int	build_table
	)

Definition at line 3690 of file symmetries_finite.c.

◆ mirror_atom()

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

Definition at line 3755 of file symmetries_finite.c.

◆ init_mirror_plane()

SYMMETRY_ELEMENT * init_mirror_plane	(	int	i,
		int	j
	)

Definition at line 3768 of file symmetries_finite.c.

◆ init_ultimate_plane()

SYMMETRY_ELEMENT * init_ultimate_plane ( void )

Definition at line 3823 of file symmetries_finite.c.

◆ invert_atom()

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

Definition at line 3928 of file symmetries_finite.c.

◆ init_inversion_center()

SYMMETRY_ELEMENT * init_inversion_center ( void )

Definition at line 3937 of file symmetries_finite.c.

◆ rotate_atom()

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

Definition at line 3978 of file symmetries_finite.c.

◆ init_ultimate_axis()

SYMMETRY_ELEMENT * init_ultimate_axis ( void )

Definition at line 4020 of file symmetries_finite.c.

◆ init_c2_axis()

SYMMETRY_ELEMENT * init_c2_axis	(	int	i,
		int	j,
		double	support[3]
	)

Definition at line 4083 of file symmetries_finite.c.

◆ init_axis_parameters()

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

Definition at line 4179 of file symmetries_finite.c.

◆ init_higher_axis()

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

Definition at line 4326 of file symmetries_finite.c.

◆ rotate_reflect_atom()

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

Definition at line 4372 of file symmetries_finite.c.

◆ init_improper_axis()

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

Definition at line 4414 of file symmetries_finite.c.

◆ find_center_of_something()

void find_center_of_something ( void )

Definition at line 4484 of file symmetries_finite.c.

◆ find_planes()

void find_planes ( void )

Definition at line 4524 of file symmetries_finite.c.

◆ destroy_planes()

void destroy_planes ( void )

Definition at line 4586 of file symmetries_finite.c.

◆ find_inversion_centers()

void find_inversion_centers ( void )

Definition at line 4604 of file symmetries_finite.c.

◆ destroy_inversion_centers()

void destroy_inversion_centers ( void )

Definition at line 4619 of file symmetries_finite.c.

◆ find_infinity_axis()

void find_infinity_axis ( void )

Definition at line 4632 of file symmetries_finite.c.

◆ find_c2_axes()

void find_c2_axes ( void )

Definition at line 4659 of file symmetries_finite.c.

◆ destroy_normal_axes()

void destroy_normal_axes ( )

Definition at line 4797 of file symmetries_finite.c.

◆ destroy_improper_axes()

void destroy_improper_axes ( )

Definition at line 4810 of file symmetries_finite.c.

◆ find_higher_axes()

void find_higher_axes ( void )

Definition at line 4823 of file symmetries_finite.c.

◆ find_improper_axes()

void find_improper_axes ( void )

Definition at line 4869 of file symmetries_finite.c.

◆ report_planes()

void report_planes ( void )

Definition at line 4903 of file symmetries_finite.c.

◆ report_inversion_centers()

void report_inversion_centers ( void )

Definition at line 4924 of file symmetries_finite.c.

◆ report_axes()

void report_axes ( void )

Definition at line 4938 of file symmetries_finite.c.

◆ report_improper_axes()

void report_improper_axes ( void )

Definition at line 4966 of file symmetries_finite.c.

◆ report_and_reset_counters()

void report_and_reset_counters ( void )

Definition at line 4997 of file symmetries_finite.c.

◆ find_symmetry_elements()

void find_symmetry_elements ( void )

Definition at line 5011 of file symmetries_finite.c.

◆ compare_axes()

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

Definition at line 5047 of file symmetries_finite.c.

◆ sort_symmetry_elements()

void sort_symmetry_elements ( void )

Definition at line 5067 of file symmetries_finite.c.

◆ report_symmetry_elements_verbose()

void report_symmetry_elements_verbose ( void )

Definition at line 5081 of file symmetries_finite.c.

◆ summarize_symmetry_elements()

void summarize_symmetry_elements ( void )

Definition at line 5088 of file symmetries_finite.c.

◆ report_symmetry_elements_brief()

void report_symmetry_elements_brief ( )

Definition at line 5099 of file symmetries_finite.c.

◆ identify_point_group()

void identify_point_group ( int * point_group )

Definition at line 5171 of file symmetries_finite.c.

◆ symmetries_finite_init_()

void symmetries_finite_init_	(	const int *	natoms,
		const int *	types,
		const double *	positions,
		const int *	verbosity,
		int *	point_group
	)

Definition at line 5215 of file symmetries_finite.c.

◆ symmetries_finite_get_group_name_()

void symmetries_finite_get_group_name_	(	const int *	point_group,
		char *	name,
		unsigned long	l1
	)

Definition at line 5249 of file symmetries_finite.c.

◆ symmetries_finite_get_group_elements_()

void symmetries_finite_get_group_elements_	(	const int *	point_group,
		char *	elements,
		unsigned long	l1
	)

Definition at line 5256 of file symmetries_finite.c.

◆ symmetries_finite_end_()

void symmetries_finite_end_ ( )

Definition at line 5263 of file symmetries_finite.c.

Variable Documentation

◆ leaf

int __leaf__

Definition at line 240 of file symmetries_finite.c.

◆ stdin

FILE* stdin

extern

◆ stdout

FILE* stdout

extern

◆ stderr

FILE* stderr

extern

◆ div_t

div_t

Definition at line 1681 of file symmetries_finite.c.

◆ ATOM

ATOM

Definition at line 3052 of file symmetries_finite.c.

◆ ToleranceSame

double ToleranceSame = 1e-3

static

Definition at line 3071 of file symmetries_finite.c.

◆ TolerancePrimary

double TolerancePrimary = 5e-2

static

Definition at line 3072 of file symmetries_finite.c.

◆ ToleranceFinal

double ToleranceFinal = 1e-4

static

Definition at line 3073 of file symmetries_finite.c.

◆ MaxOptStep

double MaxOptStep = 5e-1

static

Definition at line 3074 of file symmetries_finite.c.

◆ MinOptStep

double MinOptStep = 1e-7

static

Definition at line 3075 of file symmetries_finite.c.

◆ GradientStep

double GradientStep = 1e-7

static

Definition at line 3076 of file symmetries_finite.c.

◆ OptChangeThreshold

double OptChangeThreshold = 1e-10

static

Definition at line 3077 of file symmetries_finite.c.

◆ CenterOfSomething

double CenterOfSomething[3]

static

Definition at line 3078 of file symmetries_finite.c.

◆ DistanceFromCenter

double* DistanceFromCenter

static

Initial value:

= 
 
                                   ((void *)0)

Definition at line 3079 of file symmetries_finite.c.

◆ verbose

int verbose = 0

static

Definition at line 3084 of file symmetries_finite.c.

◆ MaxOptCycles

int MaxOptCycles = 200

static

Definition at line 3085 of file symmetries_finite.c.

◆ OptChangeHits

int OptChangeHits = 5

static

Definition at line 3086 of file symmetries_finite.c.

◆ MaxAxisOrder

int MaxAxisOrder = 20

static

Definition at line 3087 of file symmetries_finite.c.

◆ AtomsCount

int AtomsCount = 0

static

Definition at line 3088 of file symmetries_finite.c.

◆ Atoms

ATOM* Atoms

static

Initial value:

= 
 
                    ((void *)0)

Definition at line 3089 of file symmetries_finite.c.

◆ PlanesCount

int PlanesCount = 0

static

Definition at line 3094 of file symmetries_finite.c.

◆ Planes

SYMMETRY_ELEMENT** Planes

static

Initial value:

= 
 
                                  ((void *)0)

Definition at line 3095 of file symmetries_finite.c.

◆ MolecularPlane

SYMMETRY_ELEMENT* MolecularPlane

static

Initial value:

= 
 
                                         ((void *)0)

Definition at line 3100 of file symmetries_finite.c.

◆ InversionCentersCount

int InversionCentersCount = 0

static

Definition at line 3105 of file symmetries_finite.c.

◆ InversionCenters

SYMMETRY_ELEMENT** InversionCenters

static

Initial value:

= 
 
                                            ((void *)0)

Definition at line 3106 of file symmetries_finite.c.

◆ NormalAxesCount

int NormalAxesCount = 0

static

Definition at line 3111 of file symmetries_finite.c.

◆ NormalAxes

SYMMETRY_ELEMENT** NormalAxes

static

Initial value:

= 
 
                                      ((void *)0)

Definition at line 3112 of file symmetries_finite.c.

◆ ImproperAxesCount

int ImproperAxesCount = 0

static

Definition at line 3117 of file symmetries_finite.c.

◆ ImproperAxes

SYMMETRY_ELEMENT** ImproperAxes

static

Initial value:

= 
 
                                        ((void *)0)

Definition at line 3118 of file symmetries_finite.c.

◆ NormalAxesCounts

int* NormalAxesCounts

static

Initial value:

= 
 
                              ((void *)0)

Definition at line 3123 of file symmetries_finite.c.

◆ ImproperAxesCounts

int* ImproperAxesCounts

static

Initial value:

= 
 
                                ((void *)0)

Definition at line 3128 of file symmetries_finite.c.

◆ BadOptimization

int BadOptimization = 0

static

Definition at line 3133 of file symmetries_finite.c.

◆ SymmetryCode

char* SymmetryCode

static

Initial value:

= 
 
                           ((void *)0)

Definition at line 3134 of file symmetries_finite.c.

◆ StatTotal

long StatTotal = 0

static

Definition at line 3142 of file symmetries_finite.c.

◆ StatEarly

long StatEarly = 0

static

Definition at line 3143 of file symmetries_finite.c.

◆ StatPairs

long StatPairs = 0

static

Definition at line 3144 of file symmetries_finite.c.

◆ StatDups

long StatDups = 0

static

Definition at line 3145 of file symmetries_finite.c.

◆ StatOrder

long StatOrder = 0

static

Definition at line 3146 of file symmetries_finite.c.

◆ StatOpt

long StatOpt = 0

static

Definition at line 3147 of file symmetries_finite.c.

◆ StatAccept

long StatAccept = 0

static

Definition at line 3148 of file symmetries_finite.c.

◆ PointGroups

POINT_GROUP PointGroups[]

Definition at line 3154 of file symmetries_finite.c.

◆ PointGroupRejectionReason

char* PointGroupRejectionReason

Initial value:

= 
 
                                 ((void *)0)

Definition at line 3215 of file symmetries_finite.c.

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◆ attribute() [1/5]

◆ attribute() [2/5]