#include <ccp4_spg.h>
Public Attributes | |
int | spg_num |
int | spg_ccp4_num |
char | symbol_Hall [40] |
char | symbol_xHM [20] |
char | symbol_old [20] |
char | point_group [20] |
char | crystal [20] |
int | nlaue |
char | laue_name [20] |
int | laue_sampling [3] |
int | npatt |
char | patt_name [40] |
int | nsymop |
int | nsymop_prim |
ccp4_symop * | symop |
ccp4_symop * | invsymop |
float | chb [3][3] |
char | asu_descr [80] |
int(* | asufn )(const int, const int, const int) |
int | centrics [12] |
int | epsilon [13] |
char | mapasu_zero_descr [80] |
float | mapasu_zero [3] |
char | mapasu_ccp4_descr [80] |
float | mapasu_ccp4 [3] |
true spacegroup number
Referenced by ccp4spg_load_spacegroup().
CCP4 spacegroup number
Referenced by ccp4spg_load_spacegroup(), and ccp4spg_print_recip_ops().
char ccp4_spacegroup_::symbol_Hall[40] |
Hall symbol
Referenced by ccp4spg_load_spacegroup(), and ccp4spg_symbol_Hall().
char ccp4_spacegroup_::symbol_xHM[20] |
Extended Hermann Mauguin symbol
Referenced by ccp4spg_check_symm_cell(), ccp4spg_load_spacegroup(), ccp4spg_print_recip_ops(), and ccp4spg_print_recip_spgrp().
char ccp4_spacegroup_::symbol_old[20] |
old spacegroup name
Referenced by ccp4spg_load_spacegroup().
char ccp4_spacegroup_::point_group[20] |
point group name
Referenced by ccp4spg_load_spacegroup(), and ccp4spg_print_recip_spgrp().
char ccp4_spacegroup_::crystal[20] |
crystal system
CCP4 Laue class number, inferred from asu_descr
Referenced by ccp4spg_load_laue(), and ccp4spg_load_spacegroup().
char ccp4_spacegroup_::laue_name[20] |
Laue class name
Referenced by ccp4spg_load_laue(), ccp4spg_load_spacegroup(), and ccp4spg_print_recip_spgrp().
sampling factors for FFT
Referenced by ccp4spg_load_laue(), ccp4spg_load_spacegroup(), and set_fft_grid().
Patterson spacegroup number, inferred from asu_descr
Referenced by ccp4spg_load_spacegroup().
char ccp4_spacegroup_::patt_name[40] |
Patterson spacegroup name
Referenced by ccp4spg_load_spacegroup().
total number of symmetry operations
Referenced by ccp4spg_is_sysabs(), ccp4spg_load_spacegroup(), ccp4spg_set_centric_zones(), and ccp4spg_set_epsilon_zones().
number of primitive symmetry operations
Referenced by ccp4spg_load_spacegroup(), ccp4spg_print_recip_ops(), ccp4spg_put_in_asu(), and ccp4spg_set_epsilon_zones().
symmetry matrices
Referenced by ccp4spg_centric_phase(), ccp4spg_is_sysabs(), ccp4spg_load_spacegroup(), ccp4spg_put_in_asu(), ccp4spg_set_centric_zones(), and ccp4spg_set_epsilon_zones().
inverse symmetry matrices
Referenced by ccp4spg_generate_indices(), ccp4spg_is_sysabs(), ccp4spg_load_spacegroup(), and ccp4spg_print_recip_ops().
float ccp4_spacegroup_::chb[3][3] |
change of basis matrix from file
Referenced by ccp4spg_is_in_asu(), and ccp4spg_load_spacegroup().
char ccp4_spacegroup_::asu_descr[80] |
asu description from file
Referenced by ccp4spg_load_spacegroup(), and ccp4spg_print_recip_spgrp().
int(* ccp4_spacegroup_::asufn)(const int, const int, const int) |
pointer to ASU function
Referenced by ccp4spg_is_in_asu(), ccp4spg_load_laue(), and ccp4spg_load_spacegroup().
int ccp4_spacegroup_::centrics[12] |
symop which generates centric zone, 0 if none
Referenced by ccp4spg_centric_phase(), ccp4spg_is_centric(), ccp4spg_print_centric_zones(), and ccp4spg_set_centric_zones().
int ccp4_spacegroup_::epsilon[13] |
flag which epsilon zones are applicable
Referenced by ccp4spg_get_multiplicity(), ccp4spg_print_epsilon_zones(), and ccp4spg_set_epsilon_zones().
char ccp4_spacegroup_::mapasu_zero_descr[80] |
origin-based map asu: description from file
Referenced by ccp4spg_load_spacegroup().
float ccp4_spacegroup_::mapasu_zero[3] |
origin-based map asu: upper limits
Referenced by ccp4spg_load_spacegroup().
char ccp4_spacegroup_::mapasu_ccp4_descr[80] |
CCP4 map asu: defaults to mapasu_zero
Referenced by ccp4spg_load_spacegroup().
float ccp4_spacegroup_::mapasu_ccp4[3] |
CCP4 map asu: upper limits
Referenced by ccp4spg_load_spacegroup().