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mmtzlib.h

Go to the documentation of this file.

#ifndef CCP4_MMTZLIB_INC
#define CCP4_MMTZLIB_INC

#include "umtzlib.h"

/* define types for mtz records */

typedef umtzfile* mmtzfile;

/* info about mtz column */
typedef struct mmtz_column_ {
  char label[31];
  char type[2];
} mmtz_column;

/* info about mtz dataset */
typedef struct mmtz_dataset_ {
  char dname[65];
  float wavel;
} mmtz_dataset;

/* info about mtz crystal */
typedef struct mmtz_crystal_ {
  char xname[65];
  float cell[6];
  char pname[65];
} mmtz_crystal;

/* open a file for read/write (and read headers if necessary) */
mmtzfile mmtz_open( const char* filename, const char* mode );

/* close a file for read/write (and write header if necessary) */
void mmtz_close( mmtzfile file );

/* copy headers from one file to another (for append) */
void mmtz_copy_headers( mmtzfile dest, const mmtzfile src );

/* get number of reflections */
int mmtz_num_rows( const mmtzfile file );

/* get number of columns */
int mmtz_num_cols( const mmtzfile file );

/* get number of columns */
int mmtz_num_datasets( const mmtzfile file );

/* get number of symops */
int mmtz_get_num_symops( const mmtzfile file );

/* get n'th symops */
char* mmtz_get_symop( const mmtzfile file, const int isym, char* symop );

/* get base cell */
float* mmtz_get_cell( const mmtzfile file, float* cell );

/* get dataset and crystal info */
void mmtz_get_setxtl( const mmtzfile file, const int icol, mmtz_dataset* set, mmtz_crystal* xtl );

/* get column: Get the n'th column from the file, along with dataset
   and crystal. */
int mmtz_get_column( const mmtzfile file, const int icol, mmtz_column* col, mmtz_dataset* set, mmtz_crystal* xtl );

/* add column: supply column, dataset, crystal. dataset and crystal
   have their names checked in turn, and if they already exist the
   existing copies are used.  */
int mmtz_add_column( mmtzfile file, const mmtz_column* col, const mmtz_dataset* set, const mmtz_crystal* xtl );

/* write the initial headers to a new mtz */
void mmtz_init_headers( mmtzfile file, const char* title, const float cell[6] );

/* write sort order header to a new mtz: Writing the sort order header
   is an assertion that reflections will be supplied in the given
   order. This is not checked. Failure will lead to an invalid
   mtz. sortorder contains 3 chars, H, K and L, giving the names of
   the slow, medium and fast columns in order. (usually "HKL") */
void mmtz_add_sort_header( mmtzfile file, const char* sortorder );

/* write spacegroup header to a new mtz file: Writing the syminf
   header is an assertion that you will later supply (nsym) symmetry
   operators to go with it. This is not checked. Failure will lead to
   an invalid mtz. */
void mmtz_add_syminf_header( mmtzfile file, const int nsym, const int nsymp, const char cellcode, const int ccp4_symbol, const char* hm_symbol, const char* pg_symbol );

/* write a symop header to a new mtz file: Note you must supply the
   same number of symops as were specified in the syminf header */
void mmtz_add_symop_header( mmtzfile file, const char* symop );

/* get the next row of data from the file. If data is present, it is
   marked with flags[col]=TRUE, if it is missing flags[col]=FALSE */
void mmtz_get_row( const mmtzfile file, float* fdata, int* flags );

/* write a new row of data to the file. Data will be marked as missing
   in the file if it has flags[col]=FALSE */
void mmtz_add_row( mmtzfile file, float* fdata, const int* flags );

/* get the next row of data from the file. If data is present, it is
   marked with flags[col]=TRUE, if it is missing flags[col]=FALSE */
void mmtz_seek_row( const mmtzfile file, const int n );

#endif

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