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ReadPARM7.h File Reference

#include <stdio.h>
#include <stdlib.h>
#include <ctype.h>
#include <sys/types.h>
#include <sys/stat.h>
#include <errno.h>
#include <string.h>
#include "molfile_plugin.h"

Go to the source code of this file.

Compounds

struct  parm

Defines

#define _REAL   float
#define DBLFMT   "%f"

Typedefs

typedef parm parmstruct

Functions

int read_parm7_flag (FILE *file, const char *flag, const char *format)
FILE * open_parm7_file (const char *name, int *as_pipe)
int parse_parm7_atoms (const char *fmt, int natoms, molfile_atom_t *atoms, FILE *file)
int parse_parm7_charge (const char *fmt, int natoms, molfile_atom_t *atoms, FILE *file)
int parse_parm7_atomicnumber (const char *fmt, int natoms, molfile_atom_t *atoms, FILE *file)
int parse_parm7_mass (const char *fmt, int natoms, molfile_atom_t *atoms, FILE *file)
int parse_parm7_atype (const char *fmt, int natoms, molfile_atom_t *atoms, FILE *file)
int parse_parm7_resnames (const char *fmt, int nres, char *resnames, FILE *file)
int parse_parm7_respointers (const char *fmt, int natoms, molfile_atom_t *atoms, int nres, const char *resnames, FILE *file)
int parse_parm7_bonds (const char *fmt, int nbonds, int *from, int *to, FILE *file)
void close_parm7_file (FILE *fileptr, int popn)
parmstruct * read_parm7_header (FILE *file)

Variables

const char * parm7 = "%8d%8d%8d%8d%8d%8d%8d%8d%8d%8d\n"

Define Documentation

#define _REAL   float
 

Definition at line 57 of file ReadPARM7.h.

#define DBLFMT   "%f"
 

Definition at line 58 of file ReadPARM7.h.

Typedef Documentation

typedef struct parm parmstruct
 

Function Documentation

void close_parm7_file (  FILE *    fileptr,
int    popn
)  [static]
 

Definition at line 359 of file ReadPARM7.h.

Referenced by close_parm7_read, and open_parm7_read.

FILE* open_parm7_file (  const char *    name,
int *    as_pipe
)  [static]
 

Definition at line 120 of file ReadPARM7.h.

References name.

Referenced by open_parm7_read.

int parse_parm7_atomicnumber (  const char *    fmt,
int    natoms,
molfile_atom_t *    atoms,
FILE *    file
)  [static]
 

Definition at line 233 of file ReadPARM7.h.

References molfile_atom_t::atomicnumber.

Referenced by read_parm7_structure.

int parse_parm7_atoms (  const char *    fmt,
int    natoms,
molfile_atom_t *    atoms,
FILE *    file
)  [static]
 

Definition at line 192 of file ReadPARM7.h.

References molfile_atom_t::name.

Referenced by read_parm7_structure.

int parse_parm7_atype (  const char *    fmt,
int    natoms,
molfile_atom_t *    atoms,
FILE *    file
)  [static]
 

Definition at line 266 of file ReadPARM7.h.

References molfile_atom_t::type.

Referenced by read_parm7_structure.

int parse_parm7_bonds (  const char *    fmt,
int    nbonds,
int *    from,
int *    to,
FILE *    file
)  [static]
 

Definition at line 337 of file ReadPARM7.h.

Referenced by read_parm7_structure.

int parse_parm7_charge (  const char *    fmt,
int    natoms,
molfile_atom_t *    atoms,
FILE *    file
)  [static]
 

Definition at line 214 of file ReadPARM7.h.

References molfile_atom_t::charge.

Referenced by read_parm7_structure.

int parse_parm7_mass (  const char *    fmt,
int    natoms,
molfile_atom_t *    atoms,
FILE *    file
)  [static]
 

Definition at line 251 of file ReadPARM7.h.

References molfile_atom_t::mass.

Referenced by read_parm7_structure.

int parse_parm7_resnames (  const char *    fmt,
int    nres,
char *    resnames,
FILE *    file
)  [static]
 

Definition at line 285 of file ReadPARM7.h.

Referenced by read_parm7_structure.

int parse_parm7_respointers (  const char *    fmt,
int    natoms,
molfile_atom_t *    atoms,
int    nres,
const char *    resnames,
FILE *    file
)  [static]
 

Definition at line 303 of file ReadPARM7.h.

References molfile_atom_t::resid, and molfile_atom_t::resname.

Referenced by read_parm7_structure.

int read_parm7_flag (  FILE *    file,
const char *    flag,
const char *    format
)  [static]
 

Definition at line 75 of file ReadPARM7.h.

Referenced by read_parm7_header.

parmstruct* read_parm7_header (  FILE *    file )  [static]
 

Definition at line 380 of file ReadPARM7.h.

References parm::IfBox, parm::IfCap, parm::Ifpert, parm::Jparm, parm::Mbona, parm::Mbper, parm::Mdper, parm::Mgper, parm::Mphia, parm::Mptra, parm::Mtheta, parm::Nat3, parm::Natom, parm::Natyp, parm::Nbona, parm::Nbonh, parm::Nbper, parm::Ndper, parm::Ngper, parm::Nmxrs, parm::Nnb, parm::Nparm, parm::Nphb, parm::Nphia, parm::Nphih, parm::Nptra, parm::Nres, parm::Ntheta, parm::Ntheth, parm::Nttyp, parm::Ntype2d, parm::Ntypes, parm::Numang, parm::Numbnd, parm::Numextra, parm7, read_parm7_flag, and parm::title.

Referenced by open_parm7_read.

Variable Documentation

const char* parm7 = "%8d%8d%8d%8d%8d%8d%8d%8d%8d%8d\n" [static]
 

Definition at line 378 of file ReadPARM7.h.

Referenced by read_parm7_header.

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