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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 175 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 211 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 141 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 117 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 288 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 191 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 352 of file readpdb.h.
Referenced by write_timestep.

Generated on Mon May 6 04:51:52 2024 for VMD Plugins (current) by

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)