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155 const char *spgname,
const char *ccp4spgname,
211 int ASU_1b (
const int h,
const int k,
const int l);
216 int ASU_2_m (
const int h,
const int k,
const int l);
221 int ASU_mmm (
const int h,
const int k,
const int l);
226 int ASU_4_m (
const int h,
const int k,
const int l);
231 int ASU_4_mmm(
const int h,
const int k,
const int l);
236 int ASU_3b (
const int h,
const int k,
const int l);
241 int ASU_3bm (
const int h,
const int k,
const int l);
246 int ASU_3bmx (
const int h,
const int k,
const int l);
251 int ASU_6_m (
const int h,
const int k,
const int l);
256 int ASU_6_mmm(
const int h,
const int k,
const int l);
261 int ASU_m3b (
const int h,
const int k,
const int l);
266 int ASU_m3bm (
const int h,
const int k,
const int l);
398 int *hout,
int *kout,
int *lout );
413 const int hin,
const int kin,
const int lin,
414 int *hout,
int *kout,
int *lout );
427 const float phasin,
const float trans[3],
const int isign);
547 float origins[][3],
int *polarx,
int *polary,
int *polarz,
582 const float sample,
int *nx,
int *ny,
int *nz);
598 int get_grid_sample(
const int minsmp,
const int nmul,
const float sample);
void ccp4_signal(const int, const char *const, void(*)())
Definition: library_err.c:278
ccp4_symop mat4_to_rotandtrn(const float rsm[4][4])
Definition: ccp4_parser.c:1564
int spg_ccp4_num
Definition: ccp4_spg.h:61
CCP4SPG * ccp4spg_load_by_standard_num(const int numspg)
Definition: csymlib.c:49
int ccp4_parser(char *line, const int nchars, CCP4PARSERARRAY *parser, const int print)
Definition: ccp4_parser.c:742
int npatt
Definition: ccp4_spg.h:73
CCP4PARSERTOKEN * token
Definition: ccp4_parser.h:153
C-level library for symmetry information.
float mapasu_ccp4[3]
Definition: ccp4_spg.h:93
int ASU_m3b(const int h, const int k, const int l)
Definition: csymlib.c:722
int ccp4spg_pgname_equal(const char *pgname1, const char *pgname2)
Definition: csymlib.c:883
int ccp4_keymatch(const char *keyin1, const char *keyin2)
Definition: ccp4_parser.c:1012
int ccp4spg_name_equal_to_lib(const char *spgname_lib, const char *spgname_match)
Definition: csymlib.c:770
CCP4SPG * ccp4spg_load_by_ccp4_num(const int ccp4numspg)
Definition: csymlib.c:54
int ASU_4_mmm(const int h, const int k, const int l)
Definition: csymlib.c:710
char * mat4_to_recip_symop(char *symchs_begin, char *symchs_end, const float rsm[4][4])
Definition: ccp4_parser.c:1737
C library for manipulations based on cell parameters.
void ccp4_4matmul(float c[4][4], const float a[4][4], const float b[4][4])
Definition: cvecmat.c:71
int ccp4_int_compare(const void *p1, const void *p2)
Definition: csymlib.c:982
void ccp4spg_set_centric_zones(CCP4SPG *sp)
Definition: csymlib.c:1092
int ASU_3bmx(const int h, const int k, const int l)
Definition: csymlib.c:716
int ASU_6_m(const int h, const int k, const int l)
Definition: csymlib.c:718
void ccp4spg_free(CCP4SPG **sp)
Definition: csymlib.c:634
int laue_sampling[3]
Definition: ccp4_spg.h:71
int ccp4spg_load_laue(CCP4SPG *spacegroup, const int nlaue)
Definition: csymlib.c:1835
CCP4SPG * ccp4_spgrp_reverse_lookup(const int nsym1, const ccp4_symop *op1)
Definition: csymlib.c:69
void * ccp4_utils_malloc(size_t)
Definition: library_utils.c:401
int(* asufn)(const int, const int, const int)
Definition: ccp4_spg.h:84
ccp4_symop * invsymop
Definition: ccp4_spg.h:79
Header file containing various commonly used type definitions and some useful macros.
char point_group[20]
Definition: ccp4_spg.h:66
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)
Definition: csymlib.c:1459
int ccp4uc_is_hexagonal(const float cell[6], const float tolerance)
Definition: ccp4_unitcell.c:380
int all_factors_le_19(const int n)
Definition: csymlib.c:1776
int ASU_3bm(const int h, const int k, const int l)
Definition: csymlib.c:714
void rotandtrn_to_mat4(float rsm[4][4], const ccp4_symop symop)
Definition: ccp4_parser.c:1599
void ccp4spg_print_centric_zones(const CCP4SPG *sp)
Definition: csymlib.c:1211
int ccp4_spgrp_equal(int nsym1, const ccp4_symop *op1, int nsym2, const ccp4_symop *op2)
Definition: csymlib.c:922
int ASU_4_m(const int h, const int k, const int l)
Definition: csymlib.c:708
int ASU_3b(const int h, const int k, const int l)
Definition: csymlib.c:712
int get_grid_sample(const int minsmp, const int nmul, const float sample)
Definition: csymlib.c:1794
CCP4 Parser token Construct to hold the information about a single token.
Definition: ccp4_parser.h:127
int ASU_1b(const int h, const int k, const int l)
Definition: csymlib.c:702
char patt_name[40]
Definition: ccp4_spg.h:74
CCP4PARSERARRAY * ccp4_parse_start(const int maxtokens)
Definition: ccp4_parser.c:71
ccp4_symop * symop
Definition: ccp4_spg.h:78
int ccp4_parse_delimiters(CCP4PARSERARRAY *parsePtr, const char *delim, const char *nulldelim)
Definition: ccp4_parser.c:241
int nsymop
Definition: ccp4_spg.h:76
Data structure of a space group descriptor.
Definition: ccp4_spg.h:58
CCP4SPG * ccp4spg_load_by_spgname(const char *spgname)
Definition: csymlib.c:59
char laue_name[20]
Definition: ccp4_spg.h:70
Declarations of matrix and vector handling functions.
void ccp4spg_register_by_symops(int nops, float rsm[][4][4])
Definition: csymlib_f.c:1093
float mapasu_zero[3]
Definition: ccp4_spg.h:90
ccp4_symop * ccp4spg_norm_trans(ccp4_symop *op)
Definition: csymlib.c:910
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)
Definition: csymlib.c:1039
int ASU_2_m(const int h, const int k, const int l)
Definition: csymlib.c:704
int ccp4spg_is_in_pm_asu(const CCP4SPG *sp, const int h, const int k, const int l)
Definition: csymlib.c:987
char * ccp4spg_describe_epsilon_zone(const int nzone, char *epsilon_zone)
Definition: csymlib.c:1392
int nsymop_prim
Definition: ccp4_spg.h:77
char * strtoupper(char *str1, const char *str2)
Definition: ccp4_parser.c:1056
int nlaue
Definition: ccp4_spg.h:69
int ASU_6_mmm(const int h, const int k, const int l)
Definition: csymlib.c:720
int ccp4_spg_get_centering(const char *symbol_Hall, float cent_ops[4][3])
Definition: csymlib.c:641
Kevin's symmetry operator.
Definition: ccp4_spg.h:48
void ccp4spg_print_recip_ops(const CCP4SPG *sp)
Definition: csymlib.c:1618
char * ccp4spg_to_shortname(char *shortname, const char *longname)
Definition: csymlib.c:831
int ccp4spg_put_in_asu(const CCP4SPG *sp, const int hin, const int kin, const int lin, int *hout, int *kout, int *lout)
Definition: csymlib.c:1006
Functions to read in and "parse" CCP4-style keyworded input.
int centrics[12]
Definition: ccp4_spg.h:86
char symbol_xHM[20]
Definition: ccp4_spg.h:63
char symbol_old[20]
Definition: ccp4_spg.h:64
void ccp4spg_mem_tidy(void)
Definition: csymlib_f.c:99
int ccp4spg_check_epsilon_zone(const int nzone, const int h, const int k, const int l)
Definition: csymlib.c:1335
char crystal[20]
Definition: ccp4_spg.h:67
const char * symop_to_mat4(const char *symchs_begin, const char *symchs_end, float *rot)
Definition: ccp4_parser.c:1398
int ccp4_symop_code(ccp4_symop op)
Definition: csymlib.c:971
float ccp4spg_phase_shift(const int hin, const int kin, const int lin, const float phasin, const float trans[3], const int isign)
Definition: csymlib.c:1065
float trn[3]
Definition: ccp4_spg.h:51
int ccp4spg_check_centric_zone(const int nzone, const int h, const int k, const int l)
Definition: csymlib.c:1155
int ccp4spg_check_symm_cell(int nsym, float rsym[][4][4], float cell[6])
Definition: csymlib.c:1949
char * ccp4spg_symbol_Hall(CCP4SPG *sp)
Definition: csymlib.c:727
int ccp4spg_do_chb(const float chb[3][3])
Definition: csymlib.c:1082
char * ccp4spg_describe_centric_zone(const int nzone, char *centric_zone)
Definition: csymlib.c:1233
int ccp4spg_is_centric(const CCP4SPG *sp, const int h, const int k, const int l)
Definition: csymlib.c:1136
void ccp4spg_register_by_ccp4_num(int numspg)
Definition: csymlib_f.c:1080
int ASU_m3bm(const int h, const int k, const int l)
Definition: csymlib.c:724
CCP4 Parser array Construct to hold the information about a parsed line.
Definition: ccp4_parser.h:149
Data structure for symmetry information.
int epsilon[13]
Definition: ccp4_spg.h:87
CCP4SPG * ccp4spg_load_spacegroup(const int numspg, const int ccp4numspg, const char *spgname, const char *ccp4spgname, const int nsym1, const ccp4_symop *op1)
Definition: csymlib.c:78
int ccp4spg_is_sysabs(const CCP4SPG *sp, const int h, const int k, const int l)
Definition: csymlib.c:1426
ccp4_symop ccp4_symop_invert(const ccp4_symop op1)
Definition: csymlib.c:735
float invert4matrix(const float a[4][4], float ai[4][4])
Definition: cvecmat.c:117
void ccp4spg_set_epsilon_zones(CCP4SPG *sp)
Definition: csymlib.c:1267
int ccp4spg_is_in_asu(const CCP4SPG *sp, const int h, const int k, const int l)
Definition: csymlib.c:993
Header file for error handling routines Error codes based on system errors.
char asu_descr[80]
Definition: ccp4_spg.h:83
void ccp4spg_print_recip_spgrp(const CCP4SPG *sp)
Definition: csymlib.c:1603
int ccp4spg_get_multiplicity(const CCP4SPG *sp, const int h, const int k, const int l)
Definition: csymlib.c:1318
float chb[3][3]
Definition: ccp4_spg.h:81
char keyword[5]
Definition: ccp4_parser.h:151
int spg_num
Definition: ccp4_spg.h:60
int ccp4_parse_end(CCP4PARSERARRAY *parsePtr)
Definition: ccp4_parser.c:143
float ccp4spg_centric_phase(const CCP4SPG *sp, const int h, const int k, const int l)
Definition: csymlib.c:1187
int ccp4spg_name_equal(const char *spgname1, const char *spgname2)
Definition: csymlib.c:744
int range_to_limits(const char *range, float limits[2])
Definition: csymlib.c:1703
int symfr_driver(const char *line, float rot[][4][4])
int ntokens
Definition: ccp4_parser.h:152
void set_fft_grid(CCP4SPG *sp, const int nxmin, const int nymin, const int nzmin, const float sample, int *nx, int *ny, int *nz)
Definition: csymlib.c:1764
CCP4SPG * ccp4spg_load_by_ccp4_spgname(const char *ccp4spgname)
Definition: csymlib.c:64
char mapasu_ccp4_descr[80]
Definition: ccp4_spg.h:92
char mapasu_zero_descr[80]
Definition: ccp4_spg.h:89
void ccp4spg_print_epsilon_zones(const CCP4SPG *sp)
Definition: csymlib.c:1371
float rot[3][3]
Definition: ccp4_spg.h:50
int ASU_mmm(const int h, const int k, const int l)
Definition: csymlib.c:706
int ccp4uc_is_rhombohedral(const float cell[6], const float tolerance)
Definition: ccp4_unitcell.c:359
void ccp4spg_name_de_colon(char *name)
Definition: csymlib.c:862
char symbol_Hall[40]
Definition: ccp4_spg.h:62