ccp4_spg.h

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00001 /*
00002      ccp4_spg.h: Data structure for symmetry information
00003      Copyright (C) 2001  CCLRC, Martyn Winn
00004 
00005      This library is free software; you can redistribute it and/or
00006      modify it under the terms of the GNU Lesser General Public
00007      License as published by the Free Software Foundation; either
00008      version 2.1 of the License, or (at your option) any later
00009      version.
00010 
00011      This library is distributed in the hope that it will be useful,
00012      but WITHOUT ANY WARRANTY; without even the implied warranty of
00013      MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
00014      Lesser General Public License for more details.
00015 
00016      You should have received a copy of the GNU Lesser General Public
00017      License along with this library; if not, write to the Free
00018      Software Foundation, Inc., 51 Franklin Street, Fifth Floor,
00019      Boston, MA 02110-1301 USA
00020 
00021 */
00022 
00034 #ifndef __CCP4_SPG__
00035 #define __CCP4_SPG__
00036 
00037 #ifdef  __cplusplus
00038 namespace CSym {
00039 extern "C" {
00040 #endif
00041 
00046 typedef struct ccp4_symop_
00047 {
00048   float rot[3][3]; 
00049   float trn[3];    
00050 } ccp4_symop;      
00056 typedef struct ccp4_spacegroup_
00057 {
00058   int spg_num;            
00059   int spg_ccp4_num;       
00060   char symbol_Hall[40];   
00061   char symbol_xHM[20];    
00062   char symbol_old[20];    
00064   char point_group[20];   
00065   char crystal[20];       
00067   int nlaue;              
00068   char laue_name[20];     
00069   int laue_sampling[3];   
00071   int npatt;              
00072   char patt_name[40];     
00074   int nsymop;             
00075   int nsymop_prim;        
00076   ccp4_symop *symop;      
00077   ccp4_symop *invsymop;   
00079   float chb[3][3];        
00081   char asu_descr[80];     
00082   int (*asufn)(const int, const int, const int); 
00084   int centrics[12];       
00085   int epsilon[13];        
00087   char mapasu_zero_descr[80];  
00088   float mapasu_zero[3];   
00090   char mapasu_ccp4_descr[80];  
00091   float mapasu_ccp4[3];   
00093 } CCP4SPG;     
00095 #ifdef __cplusplus
00096 } }
00097 #endif
00098 
00099 #endif  /*__CCP4_SPG__ */
00100 
00101 /*
00102   Local variables:
00103   mode: font-lock
00104   End:
00105 */

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