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readpdb.h File Reference

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

Go to the source code of this file.

Defines

#define PDB_RECORD_LENGTH   80
#define PDB_BUFFER_LENGTH   83
#define VMDUSECONECTRECORDS   1

Enumerations

enum  {
  PDB_HEADER, PDB_REMARK, PDB_ATOM, PDB_CONECT,
  PDB_UNKNOWN, PDB_END, PDB_EOF, PDB_CRYST1
}

Functions

int read_pdb_record (FILE *f, char *retStr)
void get_pdb_cryst1 (const char *record, float *alpha, float *beta, float *gamma, float *a, float *b, float *c)
void get_pdb_coordinates (const char *record, float *x, float *y, float *z, float *occup, float *beta)
void adjust_pdb_field_string (char *field)
void get_pdb_header (const char *record, char *pdbcode, char *date, char *classification)
void get_pdb_conect (const char *record, int natoms, int *idxmap, int *maxbnum, int *nbonds, int **from, int **to)
void get_pdb_fields (const char *record, int reclength, int *serial, char *name, char *resname, char *chain, char *segname, char *resid, char *insertion, char *altloc, char *elementsymbol, float *x, float *y, float *z, float *occup, float *beta)
int write_raw_pdb_record (FILE *fd, const char *recordname, int index, const char *atomname, const char *resname, int resid, const char *insertion, const char *altloc, const char *elementsymbol, float x, float y, float z, float occ, float beta, const char *chain, const char *segname)


Define Documentation

#define PDB_BUFFER_LENGTH   83
 

Definition at line 26 of file readpdb.h.

Referenced by open_pdb_read, read_next_timestep, read_pdb_record, and read_pdb_structure.

#define PDB_RECORD_LENGTH   80
 

Definition at line 25 of file readpdb.h.

Referenced by get_pdb_cryst1, and read_pdb_record.

#define VMDUSECONECTRECORDS   1
 

Definition at line 28 of file readpdb.h.


Enumeration Type Documentation

anonymous enum
 

Enumeration values:
PDB_HEADER 
PDB_REMARK 
PDB_ATOM 
PDB_CONECT 
PDB_UNKNOWN 
PDB_END 
PDB_EOF 
PDB_CRYST1 

Definition at line 31 of file readpdb.h.


Function Documentation

void adjust_pdb_field_string char *    field [static]
 

Definition at line 171 of file readpdb.h.

Referenced by get_pdb_fields, and get_pdb_header.

void get_pdb_conect const char *    record,
int    natoms,
int *    idxmap,
int *    maxbnum,
int *    nbonds,
int **    from,
int **    to
[static]
 

Definition at line 207 of file readpdb.h.

Referenced by read_pdb_structure.

void get_pdb_coordinates const char *    record,
float *    x,
float *    y,
float *    z,
float *    occup,
float *    beta
[static]
 

Definition at line 137 of file readpdb.h.

Referenced by get_pdb_fields, and read_next_timestep.

void get_pdb_cryst1 const char *    record,
float *    alpha,
float *    beta,
float *    gamma,
float *    a,
float *    b,
float *    c
[static]
 

Definition at line 113 of file readpdb.h.

References PDB_RECORD_LENGTH.

Referenced by read_next_timestep.

void get_pdb_fields const char *    record,
int    reclength,
int *    serial,
char *    name,
char *    resname,
char *    chain,
char *    segname,
char *    resid,
char *    insertion,
char *    altloc,
char *    elementsymbol,
float *    x,
float *    y,
float *    z,
float *    occup,
float *    beta
[static]
 

Definition at line 284 of file readpdb.h.

References adjust_pdb_field_string, get_pdb_coordinates, and name.

Referenced by read_pdb_structure.

void get_pdb_header const char *    record,
char *    pdbcode,
char *    date,
char *    classification
[static]
 

Definition at line 187 of file readpdb.h.

References adjust_pdb_field_string.

Referenced by open_pdb_read, and pdb_read.

int read_pdb_record FILE *    f,
char *    retStr
[static]
 

Definition at line 39 of file readpdb.h.

References PDB_ATOM, PDB_BUFFER_LENGTH, PDB_CONECT, PDB_CRYST1, PDB_END, PDB_EOF, PDB_HEADER, PDB_RECORD_LENGTH, PDB_REMARK, and PDB_UNKNOWN.

Referenced by open_pdb_read, read_next_timestep, and read_pdb_structure.

int write_raw_pdb_record FILE *    fd,
const char *    recordname,
int    index,
const char *    atomname,
const char *    resname,
int    resid,
const char *    insertion,
const char *    altloc,
const char *    elementsymbol,
float    x,
float    y,
float    z,
float    occ,
float    beta,
const char *    chain,
const char *    segname
[static]
 

Definition at line 348 of file readpdb.h.

Referenced by write_timestep.


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