---

csymlib.h

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/*
     csymlib.h: header file for csymlib.c
     Copyright (C) 2001  CCLRC, Martyn Winn

     This code is distributed under the terms and conditions of the
     CCP4 Program Suite Licence Agreement as a CCP4 Library.
     A copy of the CCP4 licence can be obtained by writing to the
     CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
*/

#ifndef __CSymLib__
#define __CSymLib__

static char rcsidhs[] = "$Id$";

/* note that definitions in ccp4_spg.h are within the CSym namespace */
#include "ccp4_spg.h"

#ifdef  __cplusplus
namespace CSym {
extern "C" {
#endif

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]);

#ifdef __cplusplus
} }
#endif
#endif