pdbdispatch.h File Reference

Public types and prototypes for the legacy PDB UDF dispatch layer. More...

#include "config.h"
#include "ncdispatch.h"
#include "nep.h"

Go to the source code of this file.

Data Structures
struct	NC_PDB_FILE_INFO

Macros
#define	NC_FORMATX_NC_PDB   NC_FORMATX_UDF0

Typedefs
typedef struct NC_PDB_FILE_INFO	NC_PDB_FILE_INFO_T

Functions
int	NC_PDB_open (const char *path, int mode, int basepe, size_t *chunksizehintp, void *parameters, const NC_Dispatch *, int)
int	NC_PDB_abort (int ncid)
int	NC_PDB_close (int ncid, void *ignore)
int	NC_PDB_inq_format (int ncid, int *formatp)
int	NC_PDB_inq_format_extended (int ncid, int *formatp, int *modep)
int	NC_PDB_get_vara (int ncid, int varid, const size_t *start, const size_t *count, void *value, nc_type)
NC_Dispatch *	NC_PDB_initialize (void)
int	NC_PDB_finalize (void)

Variables
const NC_Dispatch *	PDB_dispatch_table

Detailed Description

Public types and prototypes for the legacy PDB UDF dispatch layer.

Author

Edward Hartnett

Date

2026-07-29

Copyright

Intelligent Data Design, Inc. All rights reserved.

Macro Definition Documentation

NC_FORMATX_NC_PDB

#define NC_FORMATX_NC_PDB   NC_FORMATX_UDF0

Legacy PDB format uses UDF7 slot for dispatch table model field (see nep.h for slot allocation)

Typedef Documentation

NC_PDB_FILE_INFO_T

typedef struct NC_PDB_FILE_INFO NC_PDB_FILE_INFO_T

Per-file legacy PDB state.

V3.3.0 Sprint 2: the parsed in-memory representation of a legacy PDB file. Coordinate and per-atom data are stored in flat arrays sized nmodels * natoms. String attributes (title, compnd, source, etc.) are owned by this struct and freed on close.

Function Documentation

NC_PDB_abort()

int NC_PDB_abort ( int  ncid )

extern

NC_PDB_close()

int NC_PDB_close ( int  ncid, void *  ignore  )

extern

NC_PDB_finalize()

int NC_PDB_finalize ( void  )

extern

NC_PDB_get_vara()

int NC_PDB_get_vara ( int  ncid, int  varid, const size_t *  start, const size_t *  count, void *  value, nc_type    )

extern

NC_PDB_initialize()

NC_Dispatch * NC_PDB_initialize ( void  )

extern

NC_PDB_inq_format()

int NC_PDB_inq_format ( int  ncid, int *  formatp  )

extern

NC_PDB_inq_format_extended()

int NC_PDB_inq_format_extended ( int  ncid, int *  formatp, int *  modep  )

extern

NC_PDB_open()

int NC_PDB_open ( const char *  path, int  mode, int  basepe, size_t *  chunksizehintp, void *  parameters, const NC_Dispatch *  , int    )

extern

Variable Documentation

PDB_dispatch_table

const NC_Dispatch* PDB_dispatch_table

extern