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37 #ifndef GMX_FILEIO_CONFIO_H
38 #define GMX_FILEIO_CONFIO_H
42 #include "gromacs/legacyheaders/types/simple.h"
44 /* For reading coordinate files it is assumed that enough memory
45 * has been allocated beforehand.
55 void write_sto_conf_indexed(const char *outfile, const char *title,
56 struct t_atoms *atoms,
57 rvec x[], rvec *v, int ePBC, matrix box,
58 atom_id nindex, atom_id index[]);
59 /* like write_sto_conf, but indexed */
61 void write_sto_conf(const char *outfile, const char *title,
62 struct t_atoms *atoms,
63 rvec x[], rvec *v, int ePBC, matrix box);
64 /* write atoms, x, v (if .gro and not NULL) and box (if not NULL)
65 * to an STO (.gro or .pdb) file */
67 void write_sto_conf_mtop(const char *outfile, const char *title,
68 struct gmx_mtop_t *mtop,
69 rvec x[], rvec *v, int ePBC, matrix box);
70 /* As write_sto_conf, but uses a gmx_mtop_t struct */
72 void get_stx_coordnum (const char *infile, int *natoms);
73 /* read the number of atoms from an STX file */
75 void read_stx_conf(const char *infile, char *title,
76 struct t_atoms *atoms,
77 rvec x[], rvec *v, int *ePBC, matrix box);
78 /* Read atoms, x, v and box from an STX file.
79 * If ePBC!=NULL return the type of pbc in *ePBC or -1 if unknown.
82 gmx_bool read_tps_conf(const char *infile, char *title, struct t_topology *top,
83 int *ePBC, rvec **x, rvec **v, matrix box, gmx_bool bMass);
84 /* Read title, top.atoms, x, v (if not NULL) and box from an STX file,
85 * memory for atoms, x and v will be allocated.
86 * Return TRUE if a complete topology was read.
87 * If infile is a TPX file read the whole top,
88 * else if bMass=TRUE, read the masses into top.atoms from the mass database.