mmcifdispatch.h

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#ifndef _MMCIFDISPATCH_H
#define _MMCIFDISPATCH_H
 
#include "config.h"
#include "ncdispatch.h"
#include "nep.h"
 
#ifdef NC_FORMATX_UDF8
#define NC_FORMATX_NC_MMCIF NC_FORMATX_UDF8
#else
#define NC_FORMATX_NC_MMCIF NC_FORMATX_UDF0
#endif
 
typedef struct NC_MMCIF_FILE_INFO
{
    char *path;               
    size_t natoms;            
    int nmodels;              
    double *x;                 
    double *y;                 
    double *z;                 
    int *id;                   
    char *label_atom_id;        
    char *label_comp_id;        
    char *auth_asym_id;         
    int *auth_seq_id;           
    double *occupancy;          
    double *b_iso_or_equiv;     
    char *type_symbol;          
    char *group_pdb;            
    char *entry_id;             
    char *struct_title;         
    char *dep_date;             
    int has_cell;               
    char *cell_length_a;        
    char *cell_length_b;        
    char *cell_length_c;        
    char *cell_angle_alpha;     
    char *cell_angle_beta;      
    char *cell_angle_gamma;     
    int has_symmetry;           
    char *space_group_name;     
    char *int_tables_number;    
} NC_MMCIF_FILE_INFO_T;
 
#define MMCIF_ATOM_ID_LEN 8
 
#define MMCIF_COMP_ID_LEN 8
 
#define MMCIF_ASYM_ID_LEN 4
 
#define MMCIF_TYPE_SYMBOL_LEN 4
 
#define MMCIF_GROUP_LEN 6
 
#if defined(__cplusplus)
extern "C" {
#endif
 
    extern int
    NC_MMCIF_open(const char *path, int mode, int basepe, size_t *chunksizehintp,
                  void *parameters, const NC_Dispatch *, int);
 
    extern int
    NC_MMCIF_abort(int ncid);
 
    extern int
    NC_MMCIF_close(int ncid, void *ignore);
 
    extern int
    NC_MMCIF_inq_format(int ncid, int *formatp);
 
    extern int
    NC_MMCIF_inq_format_extended(int ncid, int *formatp, int *modep);
 
    extern int
    NC_MMCIF_get_vara(int ncid, int varid, const size_t *start, const size_t *count,
                      void *value, nc_type);
 
    extern NC_Dispatch*
    NC_MMCIF_initialize(void);
 
    extern int
    NC_MMCIF_finalize(void);
 
    extern const NC_Dispatch *MMCIF_dispatch_table;
 
#if defined(__cplusplus)
}
#endif
 
#endif /* _MMCIFDISPATCH_H */