gpp4  1.3.1
Public Attributes | List of all members
ccp4_spacegroup_ Struct Reference

Data structure of a space group descriptor. More...

#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_symopsymop
 
ccp4_symopinvsymop
 
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]
 

Detailed Description

Data structure of a space group descriptor.

Member Data Documentation

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().

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_::crystal[20]

crystal system e.g. MONOCLINIC

Referenced by ccp4spg_load_spacegroup().

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().

ccp4_symop* ccp4_spacegroup_::invsymop
char ccp4_spacegroup_::laue_name[20]
int ccp4_spacegroup_::laue_sampling[3]

sampling factors for FFT

Referenced by ccp4spg_load_laue(), ccp4spg_load_spacegroup(), and set_fft_grid().

float ccp4_spacegroup_::mapasu_ccp4[3]

CCP4 map asu: upper limits

Referenced by ccp4spg_load_spacegroup(), and FORTRAN_SUBR().

char ccp4_spacegroup_::mapasu_ccp4_descr[80]

CCP4 map asu: defaults to mapasu_zero

Referenced by ccp4spg_load_spacegroup().

float ccp4_spacegroup_::mapasu_zero[3]

origin-based map asu: upper limits

Referenced by ccp4spg_load_spacegroup(), and FORTRAN_SUBR().

char ccp4_spacegroup_::mapasu_zero_descr[80]

origin-based map asu: description from file

Referenced by ccp4spg_load_spacegroup().

int ccp4_spacegroup_::nlaue

CCP4 Laue class number, inferred from asu_descr

Referenced by ccp4spg_load_laue(), ccp4spg_load_spacegroup(), FORTRAN_FUN(), and FORTRAN_SUBR().

int ccp4_spacegroup_::npatt

Patterson spacegroup number, inferred from asu_descr

Referenced by ccp4spg_load_spacegroup(), and FORTRAN_SUBR().

int ccp4_spacegroup_::nsymop
int ccp4_spacegroup_::nsymop_prim
char ccp4_spacegroup_::patt_name[40]

Patterson spacegroup name

Referenced by ccp4spg_load_spacegroup(), and FORTRAN_SUBR().

char ccp4_spacegroup_::point_group[20]
int ccp4_spacegroup_::spg_ccp4_num

CCP4 spacegroup number

Referenced by ccp4spg_load_spacegroup(), ccp4spg_print_recip_ops(), and FORTRAN_SUBR().

int ccp4_spacegroup_::spg_num

true spacegroup number

Referenced by ccp4spg_check_symm_cell(), ccp4spg_load_spacegroup(), and FORTRAN_SUBR().

char ccp4_spacegroup_::symbol_Hall[40]

Hall symbol

Referenced by ccp4spg_load_spacegroup(), and ccp4spg_symbol_Hall().

char ccp4_spacegroup_::symbol_old[20]

old spacegroup name

Referenced by ccp4spg_load_spacegroup(), and FORTRAN_SUBR().

char ccp4_spacegroup_::symbol_xHM[20]
ccp4_symop* ccp4_spacegroup_::symop

The documentation for this struct was generated from the following file: