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src/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 3 of the License, or (at your option) any later version.
00009 
00010      This library is distributed in the hope that it will be useful,
00011      but WITHOUT ANY WARRANTY; without even the implied warranty of
00012      MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
00013      Lesser General Public License for more details.
00014 
00015      You should have received a copy of the GNU Lesser General Public
00016      License along with This library.  If not, see
00017      <http://www.gnu.org/licenses/>.
00018 
00019 */
00020 
00036 #ifndef __CCP4_SPG__
00037 #define __CCP4_SPG__
00038 
00039 #ifdef  __cplusplus
00040 namespace CSym {
00041 extern "C" {
00042 #endif
00043 
00048 typedef struct ccp4_symop_
00049 {
00050   float rot[3][3]; 
00051   float trn[3];    
00052 } ccp4_symop;      
00058 typedef struct ccp4_spacegroup_
00059 {
00060   int spg_num;            
00061   int spg_ccp4_num;       
00062   char symbol_Hall[40];   
00063   char symbol_xHM[20];    
00064   char symbol_old[20];    
00066   char point_group[20];   
00067   char crystal[20];       
00069   int nlaue;              
00070   char laue_name[20];     
00071   int laue_sampling[3];   
00073   int npatt;              
00074   char patt_name[40];     
00076   int nsymop;             
00077   int nsymop_prim;        
00078   ccp4_symop *symop;      
00079   ccp4_symop *invsymop;   
00081   float chb[3][3];        
00083   char asu_descr[80];     
00084   int (*asufn)(const int, const int, const int); 
00086   int centrics[12];       
00087   int epsilon[13];        
00089   char mapasu_zero_descr[80];  
00090   float mapasu_zero[3];   
00092   char mapasu_ccp4_descr[80];  
00093   float mapasu_ccp4[3];   
00095 } CCP4SPG;     
00097 #ifdef __cplusplus
00098 } }
00099 #endif
00100 
00101 #endif  /*__CCP4_SPG__ */
00102 
00103 /*
00104   Local variables:
00105   mode: font-lock
00106   End:
00107 */

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