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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:
*/