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src/mtzdata.h

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00001 /*
00002      mtzdata.h: Definition of MTZ data structure.
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 2.1 of the License, or (at your option) any later
00009      version.
00010 
00011      This library is distributed in the hope that it will be useful,
00012      but WITHOUT ANY WARRANTY; without even the implied warranty of
00013      MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
00014      Lesser General Public License for more details.
00015 
00016      You should have received a copy of the GNU Lesser General Public
00017      License along with this library; if not, write to the Free
00018      Software Foundation, Inc., 51 Franklin Street, Fifth Floor,
00019      Boston, MA 02110-1301 USA
00020 
00021 */
00022 
00033 #ifndef __CMTZData__
00034 #define __CMTZData__
00035 
00036 #define MTZVERSN "MTZ:V1.1"         
00037 #define MTZ_MAJOR_VERSN 1      
00038 #define MTZ_MINOR_VERSN 1      
00041 #define SIZE1 20                    
00042 #define MTZRECORDLENGTH 80          
00043 #define MAXSPGNAMELENGTH 20         
00045 #define NBATCHWORDS 185       
00046 #define NBATCHINTEGERS 29     
00047 #define NBATCHREALS 156       
00049 #define MXTALS      100      
00050 #define MSETS      1000      
00051 #define MCOLUMNS  10000      
00056 typedef struct { char label[31];       
00057                  char type[3];         
00058                  int active;           
00059                  unsigned int source;  
00060                  float min;            
00061                  float max;            
00062                  float *ref;           
00063                } MTZCOL;               
00064 
00067 typedef struct { int setid;            
00068                  char dname[65];       
00069                  float wavelength;     
00070                  int ncol;             
00071                  MTZCOL **col;         
00072                } MTZSET;
00073 
00076 typedef struct { int xtalid;           
00077                  char xname[65];       
00078                  char pname[65];       
00079                  float cell[6];        
00080                  float resmin;         
00081                  float resmax;         
00082                  int nset;             
00083                  MTZSET **set;         
00084                } MTZXTAL;
00085 
00088 typedef struct bathead { int num;              
00089                  char title[71];       
00090                  char gonlab[3][9];    
00091                  int iortyp;           
00093                  int lbcell[6];        
00094                  int misflg;           
00095                  int jumpax;           
00097                  int ncryst;           
00098                  int lcrflg;           
00100                  int ldtype;           
00102                  int jsaxs;            
00103                  int nbscal;           
00105                  int ngonax;           
00106                  int lbmflg;           
00109                  int ndet;             
00111                  int nbsetid;          
00112                  float cell[6];        
00113                  float umat[9];        
00115                  float phixyz[2][3];   
00117                  float crydat[12];     
00118                  float datum[3];       
00119                  float phistt;         
00120                  float phiend;         
00121                  float scanax[3];      
00122                  float time1;          
00123                  float time2;          
00124                  float bscale;         
00125                  float bbfac;          
00126                  float sdbscale;       
00127                  float sdbfac;         
00128                  float phirange;       
00129                  float e1[3];          
00131                  float e2[3];          
00133                  float e3[3];          
00135                  float source[3];      
00136                  float so[3];          
00137                  float alambd;         
00138                  float delamb;         
00139                  float delcor;         
00140                  float divhd;          
00141                  float divvd;          
00142                  float dx[2];          
00143                  float theta[2];       
00144                  float detlm[2][2][2]; 
00146                  struct bathead *next; 
00147                } MTZBAT;               
00151 typedef struct { int spcgrp;           
00152                  char spcgrpname[MAXSPGNAMELENGTH+1];  
00153                  int nsym;             
00154                  float sym[192][4][4]; 
00156                  int nsymp;            
00157                  char symtyp;          
00158                  char pgname[11];      
00159                } SYMGRP;
00160 
00163 typedef union { char amnf[4];          
00164                 float fmnf;            
00165               } MNF;
00166 
00170 typedef struct { CCP4File *filein;     
00171                  CCP4File *fileout;    
00172                  char title[71];       
00173                  char *hist;           
00174                  int histlines;        
00175                  int nxtal;            
00176                  int ncol_read;        
00177                  int nref;             
00178                  int nref_filein;      
00179                  int refs_in_memory;   
00180                  int n_orig_bat;       
00181                  float resmax_out;     
00182                  float resmin_out;     
00183                  MNF mnf;              
00184                  SYMGRP mtzsymm;       
00185                  MTZXTAL **xtal;       
00186                  MTZBAT *batch;        
00187                  MTZCOL *order[5];     
00188                } MTZ;
00189 
00190 #endif
00191 
00192 /*
00193   Local variables:
00194   mode: font-lock
00195   End:
00196 */

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