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csymlib.h File Reference

C-level library for symmetry information. More...

#include "ccp4_spg.h"

Go to the source code of this file.

Functions

CCP4SPG * ccp4spg_load_by_standard_num (const int numspg)

CCP4SPG * ccp4spg_load_by_ccp4_num (const int ccp4numspg)

CCP4SPG * ccp4spg_load_by_spgname (const char *spgname)

CCP4SPG * ccp4spg_load_by_ccp4_spgname (const char *ccp4spgname)

CCP4SPG * ccp4_spgrp_reverse_lookup (const int nsym1, const ccp4_symop *op1)

CCP4SPG * ccp4spg_load_spacegroup (const int numspg, const int ccp4numspg, const char *spgname, const char *ccp4spgname, const int nsym1, const ccp4_symop *op1)

void ccp4spg_mem_tidy (void)

int symfr_driver (const char *line, float rot[][4][4])

void ccp4spg_free (CCP4SPG **sp)

void ccp4spg_register_by_ccp4_num (int numspg)

void ccp4spg_register_by_symops (int nops, float rsm[][4][4])

int ccp4_spg_get_centering (const char *symbol_Hall, float cent_ops[4][3])

int ccp4spg_load_laue (CCP4SPG *spacegroup, const int nlaue)

int ASU_1b (const int h, const int k, const int l)

int ASU_2_m (const int h, const int k, const int l)

int ASU_mmm (const int h, const int k, const int l)

int ASU_4_m (const int h, const int k, const int l)

int ASU_4_mmm (const int h, const int k, const int l)

int ASU_3b (const int h, const int k, const int l)

int ASU_3bm (const int h, const int k, const int l)

int ASU_3bmx (const int h, const int k, const int l)

int ASU_6_m (const int h, const int k, const int l)

int ASU_6_mmm (const int h, const int k, const int l)

int ASU_m3b (const int h, const int k, const int l)

int ASU_m3bm (const int h, const int k, const int l)

char * ccp4spg_symbol_Hall (CCP4SPG *sp)

ccp4_symop ccp4_symop_invert (const ccp4_symop op1)

int ccp4spg_name_equal (const char *spgname1, const char *spgname2)

int ccp4spg_name_equal_to_lib (const char *spgname_lib, const char *spgname_match)

char * ccp4spg_to_shortname (char *shortname, const char *longname)

void ccp4spg_name_de_colon (char *name)

int ccp4spg_pgname_equal (const char *pgname1, const char *pgname2)

ccp4_symop * ccp4spg_norm_trans (ccp4_symop *op)

int ccp4_spgrp_equal (int nsym1, const ccp4_symop *op1, int nsym2, const ccp4_symop *op2)

int ccp4_spgrp_equal_order (int nsym1, const ccp4_symop *op1, int nsym2, const ccp4_symop *op2)

int ccp4_symop_code (ccp4_symop op)

int ccp4_int_compare (const void *p1, const void *p2)

int ccp4spg_is_in_pm_asu (const CCP4SPG *sp, const int h, const int k, const int l)

int ccp4spg_is_in_asu (const CCP4SPG *sp, const int h, const int k, const int l)

int ccp4spg_put_in_asu (const CCP4SPG *sp, const int hin, const int kin, const int lin, int *hout, int *kout, int *lout)

void ccp4spg_generate_indices (const CCP4SPG *sp, const int isym, const int hin, const int kin, const int lin, int *hout, int *kout, int *lout)

float ccp4spg_phase_shift (const int hin, const int kin, const int lin, const float phasin, const float trans[3], const int isign)

int ccp4spg_do_chb (const float chb[3][3])

void ccp4spg_set_centric_zones (CCP4SPG *sp)

int ccp4spg_is_centric (const CCP4SPG *sp, const int h, const int k, const int l)

int ccp4spg_check_centric_zone (const int nzone, const int h, const int k, const int l)

float ccp4spg_centric_phase (const CCP4SPG *sp, const int h, const int k, const int l)

void ccp4spg_print_centric_zones (const CCP4SPG *sp)

char * ccp4spg_describe_centric_zone (const int nzone, char *centric_zone)

void ccp4spg_set_epsilon_zones (CCP4SPG *sp)

int ccp4spg_get_multiplicity (const CCP4SPG *sp, const int h, const int k, const int l)

int ccp4spg_check_epsilon_zone (const int nzone, const int h, const int k, const int l)

void ccp4spg_print_epsilon_zones (const CCP4SPG *sp)

char * ccp4spg_describe_epsilon_zone (const int nzone, char *epsilon_zone)

int ccp4spg_is_sysabs (const CCP4SPG *sp, const int h, const int k, const int l)

int ccp4spg_generate_origins (const char *namspg, const int nsym, const float rsym[][4][4], float origins[][3], int *polarx, int *polary, int *polarz, const int iprint)

void ccp4spg_print_recip_spgrp (const CCP4SPG *sp)

void ccp4spg_print_recip_ops (const CCP4SPG *sp)

int range_to_limits (const char *range, float limits[2])

void set_fft_grid (CCP4SPG *sp, const int nxmin, const int nymin, const int nzmin, const float sample, int *nx, int *ny, int *nz)

int all_factors_le_19 (const int n)

int get_grid_sample (const int minsmp, const int nmul, const float sample)

int ccp4spg_check_symm_cell (int nsym, float rsym[][4][4], float cell[6])

Detailed Description

C-level library for symmetry information.

Functions defining the C-level API for accessing spacegroup properties. The primary spacegroup information comes from the data file syminfo.lib

Author:: Martyn Winn

Function Documentation

int all_factors_le_19 ( const int n )

Checks whether all factors of a number n are less than or equal to 19.
Parameters:

n Number to be tested.

Returns:
1 on success, O on failure.

int ASU_1b ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group 1bar.
Returns:
1 if in asu else 0

int ASU_2_m ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group 2/m.
Returns:
1 if in asu else 0

int ASU_3b ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group 3bar.
Returns:
1 if in asu else 0

int ASU_3bm ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group 3bar1m.
Returns:
1 if in asu else 0

int ASU_3bmx ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group 3barm.
Returns:
1 if in asu else 0

int ASU_4_m ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group 4/m.
Returns:
1 if in asu else 0

int ASU_4_mmm ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group 4/mmm.
Returns:
1 if in asu else 0

int ASU_6_m ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group 6/m.
Returns:
1 if in asu else 0

int ASU_6_mmm ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group 6/mmm.
Returns:
1 if in asu else 0

int ASU_m3b ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group m3bar.
Returns:
1 if in asu else 0

int ASU_m3bm ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group m3barm.
Returns:
1 if in asu else 0

int ASU_mmm ( const int h,

const int k,

const int l

)

Test if reflection is in asu of Laue group mmm.
Returns:
1 if in asu else 0

int ccp4_int_compare ( const void * p1,

const void * p2

)

Comparison of symmetry operators encoded as integers. In ccp4_spgrp_equal, this is passed to the stdlib qsort.
Parameters:

p1 pointer to first integer

p1 pointer to second integer

Returns:
difference between integers

int ccp4_spg_get_centering ( const char * symbol_Hall,

float cent_ops[4][3]

)

Derive centering operators from Hall symbol (deprecated). Centering operators are now read from syminfo.lib
Parameters:

symbol_Hall Hall symbol for spacegroup

cent_ops centering operators

Returns:
number of centering operators (0 if none found)

int ccp4_spgrp_equal ( int nsym1,

const ccp4_symop * op1,

int nsym2,

const ccp4_symop * op2

)

Sort and compare two symmetry operator lists. Kevin's code. The lists are coded as ints, which are then sorted and compared. Note that no changes are made to the input operators, so that operators differing by an integral number of unit cell translations are considered unequal. If this is not what you want, normalise the operators with ccp4spg_norm_trans first.
Parameters:

nsym1 number of symmetry operators in first list

op1 first list of symmetry operators

nsym2 number of symmetry operators in second list

op2 second list of symmetry operators

Returns:
1 if they are equal else 0.

int ccp4_spgrp_equal_order ( int nsym1,

const ccp4_symop * op1,

int nsym2,

const ccp4_symop * op2

)

Compare two symmetry operator lists. Kevin's code. The lists are coded as ints, which are compared. Unlike ccp4_spgrp_equal, the lists are not sorted, so the same operators in a different order will be considered unequal.
Parameters:

nsym1 number of symmetry operators in first list

op1 first list of symmetry operators

nsym2 number of symmetry operators in second list

op2 second list of symmetry operators

Returns:
1 if they are equal else 0.

CCP4SPG* ccp4_spgrp_reverse_lookup ( const int nsym1,

const ccp4_symop * op1

)

Look up spacegroup by symmetry operators and load properties. Allocates memory for the spacegroup structure. This can be freed later by ccp4spg_free().
Parameters:

nsym1 number of operators (including non-primitive)

op1 pointer to array of operators

Returns:
pointer to spacegroup

int ccp4_symop_code ( ccp4_symop op )

Make an integer coding of a symmetry operator. The coding takes 30 bits: 18 for the rotation and 12 for the translation.
Parameters:

op symmetry operator

Returns:
int code.

ccp4_symop ccp4_symop_invert ( const ccp4_symop op1 )

inverts a symmetry operator. The input operator is converted to a 4 x 4 matrix, inverted, and converted back.
Parameters:

ccp4_symop input symmetry operator

Returns:
inverted symmetry operator

float ccp4spg_centric_phase ( const CCP4SPG * sp,

const int h,

const int k,

const int l

)

Return phase of a centric reflection in the range 0.0 <= phase < 180.0. You should first check that reflection really is centric.
Parameters:

sp pointer to spacegroup

h reflection index

k reflection index

l reflection index

Returns:
phase of a centric reflection

int ccp4spg_check_centric_zone ( const int nzone,

const int h,

const int k,

const int l

)

Check indices against a centric zone for a given spacegroup.
Parameters:

nzone index of centric zone

h reflection index

k reflection index

l reflection index

Returns:
0 if in zone "nzone", non-zero otherwise

int ccp4spg_check_epsilon_zone ( const int nzone,

const int h,

const int k,

const int l

)

Check indices against an epsilon zone for a given spacegroup.
Parameters:

nzone index of epsilon zone (runs from 1 to 13)

h reflection index

k reflection index

l reflection index

Returns:
0 if in zone "nzone", non-zero otherwise

int ccp4spg_check_symm_cell ( int nsym,

float rsym[][4][4],

float cell[6]

)

Check for consistency between cell dimensions and spacegroup. Latter is identified from symmetry operators.
Parameters:

nsym No. of symmetry operators.

rsym Symmetry operators.

cell Cell dimensions.

Returns:
1 if they are consistent, 0 if there is a problem.

char* ccp4spg_describe_centric_zone ( const int nzone,

char * centric_zone

)

Obtain string description of centric zone.
Parameters:

nzone index of centric zone

centric_zone string description of centric zone

Returns:
string description of centric zone

char* ccp4spg_describe_epsilon_zone ( const int nzone,

char * epsilon_zone

)

Obtain string description of epsilon zone.
Parameters:

nzone index of epsilon zone

epsilon_zone string description of epsilon zone

Returns:
string description of epsilon zone

int ccp4spg_do_chb ( const float chb[3][3] )

Check whether change of basis is necessary, i.e. whether the change of basis matrix is not the identity.
Parameters:

chb change of basis matrix

Returns:
1 if change of basis is necessary, 0 otherwise

void ccp4spg_free ( CCP4SPG ** sp )

Free memory associated with spacegroup.
Parameters:

sp pointer to spacegroup

void ccp4spg_generate_indices ( const CCP4SPG * sp,

const int isym,

const int hin,

const int kin,

const int lin,

int * hout,

int * kout,

int * lout

)

Transform reflection (hin,kin,lin) according to spacegroup "sp" and operation "isym". Resultant indices are placed in (hout,kout,lout).
Parameters:

sp pointer to spacegroup

isym required operation, see ccp4spg_put_in_asu

hin input reflection index

kin input reflection index

lin input reflection index

hout output reflection index

kout output reflection index

lout output reflection index

Returns:
void

int ccp4spg_generate_origins ( const char * namspg,

const int nsym,

const float rsym[][4][4],

float origins[][3],

int * polarx,

int * polary,

int * polarz,

const int iprint

)

Translated from Alexei Vagin's CALC_ORIG_PS.
Parameters:

namspg Spacegroup name for printing only.

nsym Input number of symmetry operators.

rsym Input symmetry operators.

origins Array containing alternative origins on output.

polarx Return whether polar along x axis.

polary Return whether polar along y axis.

polarz Return whether polar along z axis.

iprint If true, print out list of alternative origins.

Returns:
Number of alternate origins for spacegroup.

int ccp4spg_get_multiplicity ( const CCP4SPG * sp,

const int h,

const int k,

const int l

)

Return reflection multiplicity factor for a given hkl in a given spacegroup.
Parameters:

sp pointer to spacegroup

h reflection index

k reflection index

l reflection index

Returns:
reflection multiplicity factor

int ccp4spg_is_centric ( const CCP4SPG * sp,

const int h,

const int k,

const int l

)

Function to determine whether or not h,k,l is a centric reflection in spacegroup "sp".
Parameters:

sp pointer to spacegroup

h input reflection index

k input reflection index

l input reflection index

Returns:
1 if h,k,l is centric, 0 if not centric, and -1 if there is an error.

int ccp4spg_is_in_asu ( const CCP4SPG * sp,

const int h,

const int k,

const int l

)

Test whether reflection is in asu.
Parameters:

sp pointer to spacegroup

h reflection index

k reflection index

l reflection index

Returns:
1 if in asu, 0 otherwise

int ccp4spg_is_in_pm_asu ( const CCP4SPG * sp,

const int h,

const int k,

const int l

)

Test whether reflection or it's Friedel mate is in asu.
Parameters:

sp pointer to spacegroup

h reflection index

k reflection index

l reflection index

Returns:
1 if in asu, -1 if -h -k -l is in asu, 0 otherwise

int ccp4spg_is_sysabs ( const CCP4SPG * sp,

const int h,

const int k,

const int l

)

Check if reflection is a systematic absence.
Parameters:

sp pointer to spacegroup

h reflection index

k reflection index

l reflection index

Returns:
1 if reflection is a systematic absence, 0 otherwise.

CCP4SPG* ccp4spg_load_by_ccp4_num ( const int ccp4numspg )

Look up spacegroup by CCP4 number, and load properties. Allocates memory for the spacegroup structure. This can be freed later by ccp4spg_free().
Parameters:

ccp4numspg CCP4 spacegroup number

Returns:
pointer to spacegroup

CCP4SPG* ccp4spg_load_by_ccp4_spgname ( const char * ccp4spgname )

Look up spacegroup by name. This is for use by CCP4 programs and is more complicated than ccp4spg_load_by_spgname. For each spacegroup in syminfo.lib it checks the CCP4 spacegroup name first, and then the extended Hermann Mauguin symbol. Allocates memory for the spacegroup structure. This can be freed later by ccp4spg_free().
Parameters:

ccp4spgname Spacegroup name.

Returns:
pointer to spacegroup

CCP4SPG* ccp4spg_load_by_spgname ( const char * spgname )

Look up spacegroup by the extended Hermann Mauguin symbol. Allocates memory for the spacegroup structure. This can be freed later by ccp4spg_free().
Parameters:

spgname Spacegroup name in form of extended Hermann Mauguin symbol.

Returns:
pointer to spacegroup

CCP4SPG* ccp4spg_load_by_standard_num ( const int numspg )

Look up spacegroup in standard setting by number, and load properties. Allocates memory for the spacegroup structure. This can be freed later by ccp4spg_free().
Parameters:

numspg spacegroup number

Returns:
pointer to spacegroup

int ccp4spg_load_laue ( CCP4SPG * spacegroup,

const int nlaue

)

Load Laue data into spacegroup structure.
Parameters:

nlaue CCP4 code for Laue group

spacegroup Pointer to CCP4 spacegroup structure

Returns:
0 on success, 1 on failure to load Laue data

CCP4SPG* ccp4spg_load_spacegroup ( const int numspg,

const int ccp4numspg,

const char * spgname,

const char * ccp4spgname,

const int nsym1,

const ccp4_symop * op1

)

Look up spacegroup from SYMOP. This would not normally be called directly, but via one of the wrapping functions. Allocates memory for the spacegroup structure. This can be freed later by ccp4spg_free().
Parameters:

numspg spacegroup number

ccp4numspg CCP4 spacegroup number

spgname Spacegroup name.

ccp4spgname Spacegroup name.

nsym1 number of operators (including non-primitive)

op1 pointer to array of operators

Returns:
pointer to spacegroup

void ccp4spg_mem_tidy ( void )

Free all memory malloc'd from static pointers. To be called before program exit. The function can be registered with atexit.

void ccp4spg_name_de_colon ( char * name )

Function to deal with colon-specified spacegroup settings. E.g. 'R 3 :H' is converted to 'H 3 '. Note that spaces are returned and should be dealt with by the calling function.
Parameters:

name Spacegroup name.

Returns:
void

int ccp4spg_name_equal ( const char * spgname1,

const char * spgname2

)

Compare two spacegroup names. Strings are converted to upper case before making the comparison, but otherwise match must be exact.
Parameters:

spgname1 First spacegroup name.

spgname2 Second spacegroup name.

Returns:
1 if they are equal else 0.

int ccp4spg_name_equal_to_lib ( const char * spgname_lib,

const char * spgname_match

)

Try to match a spacegroup name to one from SYMINFO. Blanks are removed when making the comparison. Strings are converted to upper case before making the comparison. If spgname_lib has " 1 " and spgname_match doesn't, then strip out " 1" to do "short" comparison.
Parameters:

spgname1 First spacegroup name, assumed to be a standard one obtained at some point from SYMINFO

spgname2 Second spacegroup name that you are trying to match to a standard SYMINFO one. E.g. it might have been provided by the user.

Returns:
1 if they are equal else 0.

ccp4_symop* ccp4spg_norm_trans ( ccp4_symop * op )

Function to normalise translations of a symmetry operator, i.e. to ensure 0.0 <= op.trn[i] < 1.0.
Parameters:

op pointer to symmetry operator.

Returns:
Pointer to normalised symmetry operator.

int ccp4spg_pgname_equal ( const char * pgname1,

const char * pgname2

)

Compare two point group names. Blanks are removed when making the comparison. Strings are converted to upper case before making the comparison. Any initial "PG" is ignored.
Parameters:

pgname1 First point group name.

pgname2 Second point group name.

Returns:
1 if they are equal else 0.

float ccp4spg_phase_shift ( const int hin,

const int kin,

const int lin,

const float phasin,

const float trans[3],

const int isign

)

Shift phase value associated with hin,kin,lin according to translation and optional sign change. Return in range 0,360.
Parameters:

hin reflection index

kin reflection index

lin reflection index

phasin Input phase.

trans Requested translation

isign If -1, change sign of phase

Returns:
shifted phase

void ccp4spg_print_centric_zones ( const CCP4SPG * sp )

Print a summary of the centric zones of a spacegroup.
Parameters:

sp pointer to spacegroup

Returns:
void

void ccp4spg_print_epsilon_zones ( const CCP4SPG * sp )

Print a summary of the epsilon zones of a spacegroup.
Parameters:

sp pointer to spacegroup

Returns:
void

void ccp4spg_print_recip_ops ( const CCP4SPG * sp )

Print reciprocal symops.
Parameters:

sp pointer to spacegroup

Returns:
void

void ccp4spg_print_recip_spgrp ( const CCP4SPG * sp )

Print details on reciprocal spacegroup.
Parameters:

sp pointer to spacegroup

Returns:
void

int ccp4spg_put_in_asu ( const CCP4SPG * sp,

const int hin,

const int kin,

const int lin,

int * hout,

int * kout,

int * lout

)

Place reflection (hin,kin,lin) in the asymmetric unit of spacegroup "sp". Resultant indices are placed in (hout,kout,lout).
Parameters:

sp pointer to spacegroup

hin input reflection index

kin input reflection index

lin input reflection index

hout output reflection index

kout output reflection index

lout output reflection index

Returns:
"isym" if successful, 0 otherwise. "isym" = 2*isymop - 1 for reflections placed in the positive asu, i.e. I+ of a Friedel pair, and "isym" = 2*isymop for reflections placed in the negative asu, i.e. I- of a Friedel pair. Here "isymop" is the number of the symmetry operator used.

void ccp4spg_register_by_ccp4_num ( int numspg )

Look up spacegroup in standard setting by number and load into static storage of csymlib_f.
Parameters:

numspg spacegroup number

Returns:
void

void ccp4spg_register_by_symops ( int nops,

float rsm[][4][4]

)

Look up spacegroup by set of symmetry operators and load into static storage of csymlib_f.
Parameters:

nops number of symops

rsm symmetry operators

Returns:
void

void ccp4spg_set_centric_zones ( CCP4SPG * sp )

Set up centric zones for a given spacegroup. This is called upon loading a spacegroup.
Parameters:

sp pointer to spacegroup

Returns:
void

void ccp4spg_set_epsilon_zones ( CCP4SPG * sp )

Set up epsilon zones for a given spacegroup. This is called upon loading a spacegroup.
Parameters:

sp pointer to spacegroup

Returns:
void

char* ccp4spg_symbol_Hall ( CCP4SPG * sp )

Function to return Hall symbol for spacegroup.
Parameters:

sp pointer to spacegroup

Returns:
pointer to Hall symbol for spacegroup

char* ccp4spg_to_shortname ( char * shortname,

const char * longname

)

Function to create "short" name of spacegroup. Blanks are removed, as are " 1" elements (except for the special case of "P 1").
Parameters:

shortname String long enough to hold short name.

longname Long version of spacegroup name.

Returns:
Pointer to shortname.

int get_grid_sample ( const int minsmp,

const int nmul,

const float sample

)

Sets a grid sample greater than minsmp, which has no prime factors greater than 19, and contains the factor nmul.
Parameters:

minsmp

nmul

sample

Returns:
Grid sample or -1 on failure.

int range_to_limits ( const char * range,

float limits[2]

)

Convert string of type 0<=y<=1/4 to 0.0-delta, 0.25+delta, where delta is set to 0.00001 Makes many assumptions about string.
Parameters:

range input string.

limits output range limits.

Returns:
0 on success

void set_fft_grid ( CCP4SPG * sp,

const int nxmin,

const int nymin,

const int nzmin,

const float sample,

int * nx,

int * ny,

int * nz

)

Sets an FFT grid for a spacegroup.
Parameters:

sp pointer to spacegroup

nxmin minimum sampling on x

nymin minimum sampling on y

nzmin minimum sampling on z

sample default fineness of sample

nx returns sampling intervals along x

ny returns sampling intervals along y

nz returns sampling intervals along z

Returns:
void

int symfr_driver ( const char * line,

float rot[][4][4]

)

Generate symop matrices from description strings This would not normally be called directly, but via one of the wrapping functions SYMFR2 and SYMFR3 in the Fortran API.
Parameters:

line null-terminated string containing symop descriptions

rot array of 4x4 matrices

Returns:
number of symops read, or -1 on failure

Functions
CCP4SPG *	ccp4spg_load_by_standard_num (const int numspg)
CCP4SPG *	ccp4spg_load_by_ccp4_num (const int ccp4numspg)
CCP4SPG *	ccp4spg_load_by_spgname (const char *spgname)
CCP4SPG *	ccp4spg_load_by_ccp4_spgname (const char *ccp4spgname)
CCP4SPG *	ccp4_spgrp_reverse_lookup (const int nsym1, const ccp4_symop *op1)
CCP4SPG *	ccp4spg_load_spacegroup (const int numspg, const int ccp4numspg, const char spgname, const char ccp4spgname, const int nsym1, const ccp4_symop *op1)
void	ccp4spg_mem_tidy (void)
int	symfr_driver (const char *line, float rot[][4][4])
void	ccp4spg_free (CCP4SPG **sp)
void	ccp4spg_register_by_ccp4_num (int numspg)
void	ccp4spg_register_by_symops (int nops, float rsm[][4][4])
int	ccp4_spg_get_centering (const char *symbol_Hall, float cent_ops[4][3])
int	ccp4spg_load_laue (CCP4SPG *spacegroup, const int nlaue)
int	ASU_1b (const int h, const int k, const int l)
int	ASU_2_m (const int h, const int k, const int l)
int	ASU_mmm (const int h, const int k, const int l)
int	ASU_4_m (const int h, const int k, const int l)
int	ASU_4_mmm (const int h, const int k, const int l)
int	ASU_3b (const int h, const int k, const int l)
int	ASU_3bm (const int h, const int k, const int l)
int	ASU_3bmx (const int h, const int k, const int l)
int	ASU_6_m (const int h, const int k, const int l)
int	ASU_6_mmm (const int h, const int k, const int l)
int	ASU_m3b (const int h, const int k, const int l)
int	ASU_m3bm (const int h, const int k, const int l)
char *	ccp4spg_symbol_Hall (CCP4SPG *sp)
ccp4_symop	ccp4_symop_invert (const ccp4_symop op1)
int	ccp4spg_name_equal (const char spgname1, const char spgname2)
int	ccp4spg_name_equal_to_lib (const char spgname_lib, const char spgname_match)
char *	ccp4spg_to_shortname (char shortname, const char longname)
void	ccp4spg_name_de_colon (char *name)
int	ccp4spg_pgname_equal (const char pgname1, const char pgname2)
ccp4_symop *	ccp4spg_norm_trans (ccp4_symop *op)
int	ccp4_spgrp_equal (int nsym1, const ccp4_symop op1, int nsym2, const ccp4_symop op2)
int	ccp4_spgrp_equal_order (int nsym1, const ccp4_symop op1, int nsym2, const ccp4_symop op2)
int	ccp4_symop_code (ccp4_symop op)
int	ccp4_int_compare (const void p1, const void p2)
int	ccp4spg_is_in_pm_asu (const CCP4SPG *sp, const int h, const int k, const int l)
int	ccp4spg_is_in_asu (const CCP4SPG *sp, const int h, const int k, const int l)
int	ccp4spg_put_in_asu (const CCP4SPG sp, const int hin, const int kin, const int lin, int hout, int kout, int lout)
void	ccp4spg_generate_indices (const CCP4SPG sp, const int isym, const int hin, const int kin, const int lin, int hout, int kout, int lout)
float	ccp4spg_phase_shift (const int hin, const int kin, const int lin, const float phasin, const float trans[3], const int isign)
int	ccp4spg_do_chb (const float chb[3][3])
void	ccp4spg_set_centric_zones (CCP4SPG *sp)
int	ccp4spg_is_centric (const CCP4SPG *sp, const int h, const int k, const int l)
int	ccp4spg_check_centric_zone (const int nzone, const int h, const int k, const int l)
float	ccp4spg_centric_phase (const CCP4SPG *sp, const int h, const int k, const int l)
void	ccp4spg_print_centric_zones (const CCP4SPG *sp)
char *	ccp4spg_describe_centric_zone (const int nzone, char *centric_zone)
void	ccp4spg_set_epsilon_zones (CCP4SPG *sp)
int	ccp4spg_get_multiplicity (const CCP4SPG *sp, const int h, const int k, const int l)
int	ccp4spg_check_epsilon_zone (const int nzone, const int h, const int k, const int l)
void	ccp4spg_print_epsilon_zones (const CCP4SPG *sp)
char *	ccp4spg_describe_epsilon_zone (const int nzone, char *epsilon_zone)
int	ccp4spg_is_sysabs (const CCP4SPG *sp, const int h, const int k, const int l)
int	ccp4spg_generate_origins (const char namspg, const int nsym, const float rsym[][4][4], float origins[][3], int polarx, int polary, int polarz, const int iprint)
void	ccp4spg_print_recip_spgrp (const CCP4SPG *sp)
void	ccp4spg_print_recip_ops (const CCP4SPG *sp)
int	range_to_limits (const char *range, float limits[2])
void	set_fft_grid (CCP4SPG sp, const int nxmin, const int nymin, const int nzmin, const float sample, int nx, int ny, int nz)
int	all_factors_le_19 (const int n)
int	get_grid_sample (const int minsmp, const int nmul, const float sample)
int	ccp4spg_check_symm_cell (int nsym, float rsym[][4][4], float cell[6])