/usr/include/gpp4/ccp4/ccp4_spg.h is in libgpp4-dev 1.3.1-0ubuntu4.
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ccp4_spg.h: Data structure for symmetry information
Copyright (C) 2001 CCLRC, Martyn Winn
This library is free software: you can redistribute it and/or
modify it under the terms of the GNU Lesser General Public
License as published by the Free Software Foundation, either
version 3 of the License, or (at your option) any later version.
This library is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public
License along with This library. If not, see
<http://www.gnu.org/licenses/>.
*/
/** @file ccp4_spg.h
*
* @brief Data structure for symmetry information.
*
* A data structure for spacegroup information and related
* quantities. Some items are loaded from syminfo.lib while
* others are calculated on the fly.
*
* There is also a struct for symop rotation matrices and translation
* vectors. This can be converted to other representations using
* functions in ccp4_parser.
*
* @author Martyn Winn
*/
#ifndef __CCP4_SPG__
#define __CCP4_SPG__
#ifdef __cplusplus
namespace CSym {
extern "C" {
#endif
/*! @struct ccp4_symop_
@brief Kevin's symmetry operator
*/
typedef struct ccp4_symop_
{
float rot[3][3]; /*!< rotation matrix in row major ordering */
float trn[3]; /*!< translation component */
} ccp4_symop; /*!< creates a type name for struct ccp4_symop_ */
/*! @struct ccp4_spacegroup_
@brief Data structure of a space group descriptor
*/
typedef struct ccp4_spacegroup_
{
int spg_num; /*!< true spacegroup number */
int spg_ccp4_num; /*!< CCP4 spacegroup number */
char symbol_Hall[40]; /*!< Hall symbol */
char symbol_xHM[20]; /*!< Extended Hermann Mauguin symbol */
char symbol_old[20]; /*!< old spacegroup name */
char point_group[20]; /*!< point group name */
char crystal[20]; /*!< crystal system e.g. MONOCLINIC */
int nlaue; /*!< CCP4 Laue class number, inferred from asu_descr */
char laue_name[20]; /*!< Laue class name */
int laue_sampling[3]; /*!< sampling factors for FFT */
int npatt; /*!< Patterson spacegroup number, inferred from asu_descr */
char patt_name[40]; /*!< Patterson spacegroup name */
int nsymop; /*!< total number of symmetry operations */
int nsymop_prim; /*!< number of primitive symmetry operations */
ccp4_symop *symop; /*!< symmetry matrices */
ccp4_symop *invsymop; /*!< inverse symmetry matrices */
float chb[3][3]; /*!< change of basis matrix from file */
char asu_descr[80]; /*!< asu description from file */
int (*asufn)(const int, const int, const int); /*!< pointer to ASU function */
int centrics[12]; /*!< symop which generates centric zone, 0 if none */
int epsilon[13]; /*!< flag which epsilon zones are applicable */
char mapasu_zero_descr[80]; /*!< origin-based map asu: description from file */
float mapasu_zero[3]; /*!< origin-based map asu: upper limits */
char mapasu_ccp4_descr[80]; /*!< CCP4 map asu: defaults to mapasu_zero */
float mapasu_ccp4[3]; /*!< CCP4 map asu: upper limits */
} CCP4SPG; /*!< Creates a type name for struct ccp4_spacegroup_ */
#ifdef __cplusplus
} }
#endif
#endif /*__CCP4_SPG__ */
/*
Local variables:
mode: font-lock
End:
*/
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