/usr/include/ccp4/mtzdata.h is in libccp4-dev 6.4.5-2+b2.
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mtzdata.h: Definition of MTZ data structure.
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
version 3, modified in accordance with the provisions of the
license to address the requirements of UK law.
You should have received a copy of the modified GNU Lesser General
Public License along with this library. If not, copies may be
downloaded from http://www.ccp4.ac.uk/ccp4license.php
This program 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.
*/
/** @file mtzdata.h
*
* @brief Definition of MTZ data structure.
*
* The file defines a hierarchy of structs which hold the
* MTZ data structure.
*
* @author Martyn Winn
*/
#ifndef __CMTZData__
#define __CMTZData__
#define MTZVERSN "MTZ:V1.1" /**< traditional version number! */
#define MTZ_MAJOR_VERSN 1 /**< MTZ file major version - keep to single digit */
#define MTZ_MINOR_VERSN 1 /**< MTZ file minor version - keep to single digit */
#define CCP4_MTZDATA 20100630 /**< Date stamp for the cmtz data structure
(update if there are changes to the structs in this file) */
/** defines for sizes in MTZ structure */
#define SIZE1 20 /**< size of pre-reflection block */
#define MTZRECORDLENGTH 80 /**< length of records */
#define MAXSPGNAMELENGTH 20 /**< max length of a spacegroup name */
#define MAXPGNAMELENGTH 10 /**< max length of a pointgroup name */
#define NBATCHWORDS 185 /**< total size of batch header buffer */
#define NBATCHINTEGERS 29 /**< size of integer section of batch header buffer */
#define NBATCHREALS 156 /**< size of float section of batch header buffer */
/* cctbx uses smaller values for these three */
#ifndef MXTALS
#define MXTALS 100 /**< maximum number of crystals (for a few arrays - to be removed!) */
#endif
#ifndef MSETS
#define MSETS 1000 /**< maximum number of datasets (for a few arrays - to be removed!) */
#endif
#ifndef MCOLUMNS
#define MCOLUMNS 10000 /**< maximum number of columns (for a few arrays - to be removed!) */
#endif
/** MTZ column struct. */
typedef struct { char label[31]; /**< column name as given by user */
char type[3]; /**< column type */
int active; /**< whether column in active list */
unsigned int source; /**< column index in input file */
float min; /**< minimum data element */
float max; /**< maximum data element */
float *ref; /**< data array */
char colsource[37]; /**< column source - originating job */
char grpname[31]; /**< column group name */
char grptype[5]; /**< column group type */
int grpposn; /**< column group position in group */
} MTZCOL;
/** MTZ dataset struct. */
typedef struct { int setid; /**< Dataset id */
char dname[65]; /**< Dataset name */
float wavelength; /**< Dataset wavelength */
int ncol; /**< number of columns */
MTZCOL **col; /**< columns */
} MTZSET;
/** MTZ crystal struct. */
typedef struct { int xtalid; /**< Crystal id */
char xname[65]; /**< Crystal name */
char pname[65]; /**< Project name */
float cell[6]; /**< Crystal cell */
float resmin; /**< Low resolution limit */
float resmax; /**< High resolution limit */
int nset; /**< number of datasets */
MTZSET **set; /**< datasets */
} MTZXTAL;
/** MTZ batch struct. */
typedef struct bathead { int num; /**< batch number */
char title[71]; /**< batch title */
char gonlab[3][9]; /**< names of the three axes */
int iortyp; /**< type of orientation block (for
possible future use, now = 0) */
int lbcell[6]; /**< refinement flags for cell */
int misflg; /**< number of phixyz used (0, 1, or 2) */
int jumpax; /**< reciprocal axis closest to rotation
axis */
int ncryst; /**< crystal number */
int lcrflg; /**< mosaicity model: 0 = isotropic,
1 = anisotropic */
int ldtype; /**< type of data: 2D (1), 3D (2), or
Laue (3) */
int jsaxs; /**< goniostat scan axis number */
int nbscal; /**< number of batch scales & Bfactors
(0 if unset) */
int ngonax; /**< number of goniostat axes */
int lbmflg; /**< flag for type of beam info:
= 0 for alambd, delamb
= 1 also delcor, divhd, divvd */
int ndet; /**< number of detectors (current maximum
2) */
int nbsetid; /**< dataset id - should be pointer? */
float cell[6]; /**< cell dimensions */
float umat[9]; /**< orientation matrix U in Fortranic order,
i.e. U(1,1), U(2,1) ... */
float phixyz[2][3]; /**< missetting angles at beginning and
end of oscillation */
float crydat[12]; /**< mosaicity */
float datum[3]; /**< datum values of goniostat axes */
float phistt; /**< start of phi relative to datum */
float phiend; /**< end of phi relative to datum */
float scanax[3]; /**< rotation axis in lab frame */
float time1; /**< start time */
float time2; /**< stop time */
float bscale; /**< batch scale */
float bbfac; /**< batch temperature factor */
float sdbscale; /**< sd bscale */
float sdbfac; /**< sd bbfac */
float phirange; /**< phi range */
float e1[3]; /**< vector 1 ("Cambridge" laboratory axes)
defining ngonax goniostat axes */
float e2[3]; /**< vector 2 ("Cambridge" laboratory axes)
defining ngonax goniostat axes */
float e3[3]; /**< vector 3 ("Cambridge" laboratory axes)
defining ngonax goniostat axes */
float source[3]; /**< idealised source vector */
float so[3]; /**< source vector */
float alambd; /**< wavelength (A) */
float delamb; /**< dispersion (deltalambda / lambda) */
float delcor; /**< correlated component */
float divhd; /**< horizontal beam divergence */
float divvd; /**< vertical beam divergence */
float dx[2]; /**< xtal to detector distance */
float theta[2]; /**< detector tilt angle */
float detlm[2][2][2]; /**< min & max values of detector coords
(pixels) */
struct bathead *next; /**< next batch in list */
} MTZBAT;
/** MTZ symmetry struct. */
typedef struct { int spcgrp; /**< spacegroup number */
char spcgrpname[MAXSPGNAMELENGTH+1]; /**< spacegroup name */
int nsym; /**< number of symmetry operations */
float sym[192][4][4]; /**< symmetry operations
(translations in [*][3]) */
int nsymp; /**< number of primitive symmetry ops. */
char symtyp; /**< lattice type (P,A,B,C,I,F,R) */
char pgname[MAXPGNAMELENGTH+1]; /**< pointgroup name */
char spg_confidence; /**< L => Bravais lattice correct
P => pointgroup correct
E => spacegroup or enantiomorph
S => spacegroup is correct
X => flag not set */
} SYMGRP;
typedef union { char amnf[4];
float fmnf;
} MNF;
/** Top level of MTZ struct. */
typedef struct { CCP4File *filein; /**< file for reading */
CCP4File *fileout; /**< file for writing */
char title[71]; /**< title of mtz structure */
char *hist; /**< history of mtz file */
int histlines; /**< number of lines in hist */
int nxtal; /**< number of crystals */
int ncol_read; /**< number of columns from file */
int nref; /**< total number of reflections */
int nref_filein; /**< number of reflections from input file */
int refs_in_memory; /**< whether reflections are held in memory */
int n_orig_bat; /**< original number of batches */
float resmax_out; /**< output file max res */
float resmin_out; /**< output file min res */
MNF mnf; /**< value of missing number flag */
SYMGRP mtzsymm; /**< symmetry information */
MTZXTAL **xtal; /**< crystals */
MTZBAT *batch; /**< first batch header */
MTZCOL *order[5]; /**< sort order */
char *xml; /**< xml data block */
char *unknown_headers;/**< unknown header data */
int n_unknown_headers;/**< unknown header data */
} MTZ;
#endif
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