gpp4
1.3.1
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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 */