/usr/include/gromacs/fileio/confio.h is in libgromacs-dev 5.1.2-1ubuntu1.
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* This file is part of the GROMACS molecular simulation package.
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#ifndef GMX_FILEIO_CONFIO_H
#define GMX_FILEIO_CONFIO_H
#include <stdio.h>
#include "gromacs/fileio/trx.h"
#include "gromacs/legacyheaders/types/simple.h"
/* For reading coordinate files it is assumed that enough memory
* has been allocated beforehand.
*/
#ifdef __cplusplus
extern "C" {
#endif
struct gmx_mtop_t;
struct t_atoms;
int read_g96_conf(FILE *fp, const char *infile, t_trxframe *fr, char *line);
/* read a Gromos96 coordinate or trajectory file, *
* returns the number of atoms *
* sets what's in the frame in info *
* read from fp, infile is only needed for error messages *
* nwanted is the number of wanted coordinates, *
* set this to -1 if you want to know the number of atoms in the file *
* title, atoms, x, v can all be NULL, in which case they won't be read *
* line holds the previous line for trajectory reading */
void write_g96_conf(FILE *out, t_trxframe *fr, int nindex, const atom_id *index);
/* write a Gromos96 coordinate file or trajectory frame *
* index can be NULL */
gmx_bool gro_next_x_or_v(FILE *status, t_trxframe *fr);
int gro_first_x_or_v(FILE *status, t_trxframe *fr);
/* read first/next x and/or v frame from gro file */
void write_hconf_indexed_p(FILE *out, const char *title, struct t_atoms *atoms,
int nx, const atom_id index[], int ndec,
rvec *x, rvec *v, matrix box);
void write_hconf_p(FILE *out, const char *title, struct t_atoms *atoms, int ndec,
rvec *x, rvec *v, matrix box);
/* Write a Gromos file with precision ndec: number of decimal places in x,
* v has one place more. */
void write_sto_conf_indexed(const char *outfile, const char *title,
struct t_atoms *atoms,
rvec x[], rvec *v, int ePBC, matrix box,
atom_id nindex, atom_id index[]);
/* like write_sto_conf, but indexed */
void write_sto_conf(const char *outfile, const char *title,
struct t_atoms *atoms,
rvec x[], rvec *v, int ePBC, matrix box);
/* write atoms, x, v (if .gro and not NULL) and box (if not NULL)
* to an STO (.gro or .pdb) file */
void write_sto_conf_mtop(const char *outfile, const char *title,
struct gmx_mtop_t *mtop,
rvec x[], rvec *v, int ePBC, matrix box);
/* As write_sto_conf, but uses a gmx_mtop_t struct */
void get_stx_coordnum (const char *infile, int *natoms);
/* read the number of atoms from an STX file */
void read_stx_conf(const char *infile, char *title,
struct t_atoms *atoms,
rvec x[], rvec *v, int *ePBC, matrix box);
/* Read atoms, x, v and box from an STX file.
* If ePBC!=NULL return the type of pbc in *ePBC or -1 if unknown.
*/
#ifdef __cplusplus
}
#endif
#endif /* GMX_FILEIO_CONFIO_H */
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