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bgfplugin.C File Reference

#include "molfile_plugin.h"
#include <stdlib.h>
#include <stdio.h>
#include <string.h>

Go to the source code of this file.

Compounds

struct  bgfdata

Defines

#define LINESIZE   256

Functions

void * open_bgf_read (const char *path, const char *filetype, int *natoms)
void adjust_bgf_field_string (char *field)
void get_bgf_coordinates (const char *record, float *x, float *y, float *z)
void get_bgf_fields (const char *record, char *name, char *resname, char *chain, char *segname, int *resid, char *type, float *charge, float *x, float *y, float *z)
int read_bgf_structure (void *v, int *optflags, molfile_atom_t *atoms)
int read_bgf_timestep (void *v, int natoms, molfile_timestep_t *ts)
void * open_bgf_write (const char *filename, const char *filetype, int natoms)
int write_bgf_structure (void *mydata, int optflags, const molfile_atom_t *atoms)
void getatomfield (char *atomfield, const char *resname)
int read_bgf_bonds_aux (void *v, int *nbonds, int **fromptr, int **toptr, float **bondorderptr)
int read_bgf_bonds (void *v, int *nbonds, int **fromptr, int **toptr, float **bondorderptr, int **bondtype, int *nbondtypes, char ***bondtypename)
int write_bgf_timestep (void *mydata, const molfile_timestep_t *ts)
int write_bgf_bonds (void *v, int nbonds, int *fromptr, int *toptr, float *bondorderptr, int *bondtype, int nbondtypes, char **bondtypename)
void close_bgf_write (void *mydata)
void close_bgf_read (void *v)
VMDPLUGIN_API int VMDPLUGIN_init ()
VMDPLUGIN_API int VMDPLUGIN_register (void *v, vmdplugin_register_cb cb)
VMDPLUGIN_API int VMDPLUGIN_fini ()

Variables

molfile_plugin_t plugin

Define Documentation

#define LINESIZE   256
 

Definition at line 28 of file bgfplugin.C.

Referenced by open_bgf_read, read_bgf_bonds_aux, read_bgf_structure, and read_bgf_timestep.

Function Documentation

void adjust_bgf_field_string (  char *    field )  [static]
 

Definition at line 93 of file bgfplugin.C.

Referenced by get_bgf_fields.

void close_bgf_read (  void *    v )  [static]
 

Definition at line 617 of file bgfplugin.C.

References bgfdata::bondorder, bgfdata::file, bgfdata::from, and bgfdata::to.

Referenced by VMDPLUGIN_init.

void close_bgf_write (  void *    mydata )  [static]
 

Definition at line 598 of file bgfplugin.C.

References bgfdata::atomlist, bgfdata::bondorder, bgfdata::file, bgfdata::from, and bgfdata::to.

Referenced by VMDPLUGIN_init.

void get_bgf_coordinates (  const char *    record,
float *    x,
float *    y,
float *    z
)  [static]
 

Definition at line 110 of file bgfplugin.C.

Referenced by get_bgf_fields, and read_bgf_timestep.

void get_bgf_fields (  const char *    record,
char *    name,
char *    resname,
char *    chain,
char *    segname,
int *    resid,
char *    type,
float *    charge,
float *    x,
float *    y,
float *    z
)  [static]
 

Definition at line 131 of file bgfplugin.C.

References adjust_bgf_field_string, get_bgf_coordinates, and name.

Referenced by read_bgf_structure.

void getatomfield (  char *    atomfield,
const char *    resname
)  [static]
 

Definition at line 297 of file bgfplugin.C.

Referenced by write_bgf_timestep.

void* open_bgf_read (  const char *    path,
const char *    filetype,
int *    natoms
)  [static]
 

Definition at line 40 of file bgfplugin.C.

References bgfdata::bondorder, bgfdata::coords_read, bgfdata::file, bgfdata::from, LINESIZE, MOLFILE_CHARGE, MOLFILE_INSERTION, bgfdata::natoms, bgfdata::nbonds, bgfdata::optflags, and bgfdata::to.

Referenced by VMDPLUGIN_init.

void* open_bgf_write (  const char *    filename,
const char *    filetype,
int    natoms
)  [static]
 

Definition at line 270 of file bgfplugin.C.

References bgfdata::file, bgfdata::natoms, and bgfdata::nbonds.

Referenced by VMDPLUGIN_init.

int read_bgf_bonds (  void *    v,
int *    nbonds,
int **    fromptr,
int **    toptr,
float **    bondorderptr,
int **    bondtype,
int *    nbondtypes,
char ***    bondtypename
)  [static]
 

Definition at line 432 of file bgfplugin.C.

References bgfdata::bondorder, bgfdata::file, bgfdata::from, MOLFILE_ERROR, bgfdata::nbonds, read_bgf_bonds_aux, and bgfdata::to.

Referenced by VMDPLUGIN_init.

int read_bgf_bonds_aux (  void *    v,
int *    nbonds,
int **    fromptr,
int **    toptr,
float **    bondorderptr
)  [static]
 

Definition at line 305 of file bgfplugin.C.

References bgfdata::bondorder, bgfdata::file, bgfdata::from, LINESIZE, MOLFILE_ERROR, bgfdata::nbonds, and bgfdata::to.

Referenced by read_bgf_bonds.

int read_bgf_structure (  void *    v,
int *    optflags,
molfile_atom_t *    atoms
)  [static]
 

Definition at line 178 of file bgfplugin.C.

References molfile_atom_t::chain, molfile_atom_t::charge, bgfdata::file, get_bgf_fields, LINESIZE, MOLFILE_ERROR, molfile_atom_t::name, bgfdata::natoms, bgfdata::optflags, molfile_atom_t::resid, molfile_atom_t::resname, molfile_atom_t::segid, and molfile_atom_t::type.

Referenced by VMDPLUGIN_init.

int read_bgf_timestep (  void *    v,
int    natoms,
molfile_timestep_t *    ts
)  [static]
 

Definition at line 222 of file bgfplugin.C.

References molfile_timestep_t::coords, bgfdata::coords_read, bgfdata::file, get_bgf_coordinates, LINESIZE, MOLFILE_EOF, MOLFILE_ERROR, and bgfdata::natoms.

Referenced by VMDPLUGIN_init.

VMDPLUGIN_API int VMDPLUGIN_fini (  void    ) 
 

Definition at line 664 of file bgfplugin.C.

References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_init (  void    ) 
 

Definition at line 635 of file bgfplugin.C.

References close_bgf_read, close_bgf_write, molfile_plugin_t::close_file_read, molfile_plugin_t::close_file_write, molfile_plugin_t::filename_extension, MOLFILE_PLUGIN_TYPE, open_bgf_read, open_bgf_write, molfile_plugin_t::open_file_read, molfile_plugin_t::open_file_write, read_bgf_bonds, read_bgf_structure, read_bgf_timestep, molfile_plugin_t::read_bonds, molfile_plugin_t::read_next_timestep, molfile_plugin_t::read_structure, vmdplugin_ABIVERSION, VMDPLUGIN_API, VMDPLUGIN_SUCCESS, VMDPLUGIN_THREADSAFE, write_bgf_bonds, write_bgf_structure, write_bgf_timestep, molfile_plugin_t::write_bonds, molfile_plugin_t::write_structure, and molfile_plugin_t::write_timestep.

VMDPLUGIN_API int VMDPLUGIN_register (  void *    v,
vmdplugin_register_cb    cb
) 
 

Definition at line 659 of file bgfplugin.C.

References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.

int write_bgf_bonds (  void *    v,
int    nbonds,
int *    fromptr,
int *    toptr,
float *    bondorderptr,
int *    bondtype,
int    nbondtypes,
char **    bondtypename
)  [static]
 

Definition at line 574 of file bgfplugin.C.

References bgfdata::bondorder, bgfdata::from, bgfdata::nbonds, and bgfdata::to.

Referenced by VMDPLUGIN_init.

int write_bgf_structure (  void *    mydata,
int    optflags,
const molfile_atom_t *    atoms
)  [static]
 

Definition at line 289 of file bgfplugin.C.

References bgfdata::atomlist, and bgfdata::natoms.

Referenced by VMDPLUGIN_init.

int write_bgf_timestep (  void *    mydata,
const molfile_timestep_t *    ts
)  [static]
 

Definition at line 466 of file bgfplugin.C.

References bgfdata::atomlist, bgfdata::bondorder, molfile_atom_t::chain, molfile_atom_t::charge, molfile_timestep_t::coords, bgfdata::file, bgfdata::from, getatomfield, molfile_atom_t::name, bgfdata::natoms, bgfdata::nbonds, molfile_atom_t::resid, molfile_atom_t::resname, bgfdata::to, and molfile_atom_t::type.

Referenced by VMDPLUGIN_init.

Variable Documentation

molfile_plugin_t plugin [static]
 

Definition at line 633 of file bgfplugin.C.

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