gpp4  1.3.1
ccp4_spg.h
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1 /*
2  ccp4_spg.h: Data structure for symmetry information
3  Copyright (C) 2001 CCLRC, Martyn Winn
4 
5  This library is free software: you can redistribute it and/or
6  modify it under the terms of the GNU Lesser General Public
7  License as published by the Free Software Foundation, either
8  version 3 of the License, or (at your option) any later version.
9 
10  This library is distributed in the hope that it will be useful,
11  but WITHOUT ANY WARRANTY; without even the implied warranty of
12  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
13  Lesser General Public License for more details.
14 
15  You should have received a copy of the GNU Lesser General Public
16  License along with This library. If not, see
17  <http://www.gnu.org/licenses/>.
18 
19 */
20 
36 #ifndef __CCP4_SPG__
37 #define __CCP4_SPG__
38 
39 #ifdef __cplusplus
40 namespace CSym {
41 extern "C" {
42 #endif
43 
48 typedef struct ccp4_symop_
49 {
50  float rot[3][3];
51  float trn[3];
52 } ccp4_symop;
58 typedef struct ccp4_spacegroup_
59 {
60  int spg_num;
62  char symbol_Hall[40];
63  char symbol_xHM[20];
64  char symbol_old[20];
66  char point_group[20];
67  char crystal[20];
69  int nlaue;
70  char laue_name[20];
71  int laue_sampling[3];
73  int npatt;
74  char patt_name[40];
76  int nsymop;
81  float chb[3][3];
83  char asu_descr[80];
84  int (*asufn)(const int, const int, const int);
86  int centrics[12];
87  int epsilon[13];
89  char mapasu_zero_descr[80];
90  float mapasu_zero[3];
92  char mapasu_ccp4_descr[80];
93  float mapasu_ccp4[3];
95 } CCP4SPG;
97 #ifdef __cplusplus
98 } }
99 #endif
100 
101 #endif /*__CCP4_SPG__ */
102 
103 /*
104  Local variables:
105  mode: font-lock
106  End:
107 */