pdbdispatch.h

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#ifndef _PDBDISPATCH_H
#define _PDBDISPATCH_H
 
#include "config.h"
#include "ncdispatch.h"
#include "nep.h"
 
#ifdef NC_FORMATX_UDF7
#define NC_FORMATX_NC_PDB NC_FORMATX_UDF7
#else
#define NC_FORMATX_NC_PDB NC_FORMATX_UDF0
#endif
 
typedef struct NC_PDB_FILE_INFO
{
    char *path;               
    size_t natoms;            
    int nmodels;              
    float *x;                 
    float *y;                 
    float *z;                 
    int *serial;              
    char *name;               
    char *res_name;           
    char *chain_id;           
    int *res_seq;             
    float *occupancy;         
    float *temp_factor;       
    char *element;            
    char *group;              
    char *id_code;            
    char *classification;     
    char *dep_date;           
    char *title;              
    char *compnd;             
    char *source;             
    int has_cryst1;           
    char *cell_a;             
    char *cell_b;             
    char *cell_c;             
    char *cell_alpha;         
    char *cell_beta;          
    char *cell_gamma;         
    char *space_group;        
    char *symmetry_z;         
} NC_PDB_FILE_INFO_T;
 
#if defined(__cplusplus)
extern "C" {
#endif
 
    extern int
    NC_PDB_open(const char *path, int mode, int basepe, size_t *chunksizehintp,
                void *parameters, const NC_Dispatch *, int);
 
    extern int
    NC_PDB_abort(int ncid);
 
    extern int
    NC_PDB_close(int ncid, void *ignore);
 
    extern int
    NC_PDB_inq_format(int ncid, int *formatp);
 
    extern int
    NC_PDB_inq_format_extended(int ncid, int *formatp, int *modep);
 
    extern int
    NC_PDB_get_vara(int ncid, int varid, const size_t *start, const size_t *count,
                    void *value, nc_type);
 
    extern NC_Dispatch*
    NC_PDB_initialize(void);
 
    extern int
    NC_PDB_finalize(void);
 
    extern const NC_Dispatch *PDB_dispatch_table;
 
#if defined(__cplusplus)
}
#endif
 
#endif /* _PDBDISPATCH_H */