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38 #ifndef GMX_FILEIO_CONFIO_H
39 #define GMX_FILEIO_CONFIO_H
42 #include "../legacyheaders/typedefs.h"
44 /* For reading coordinate files it is assumed that enough memory
45 * has been allocated beforehand.
51 int read_g96_conf(FILE *fp, const char *infile, t_trxframe *fr, char *line);
52 /* read a Gromos96 coordinate or trajectory file, *
53 * returns the number of atoms *
54 * sets what's in the frame in info *
55 * read from fp, infile is only needed for error messages *
56 * nwanted is the number of wanted coordinates, *
57 * set this to -1 if you want to know the number of atoms in the file *
58 * title, atoms, x, v can all be NULL, in which case they won't be read *
59 * line holds the previous line for trajectory reading */
61 void write_g96_conf(FILE *out, t_trxframe *fr, int nindex, const atom_id *index);
62 /* write a Gromos96 coordinate file or trajectory frame *
63 * index can be NULL */
65 gmx_bool gro_next_x_or_v(FILE *status, t_trxframe *fr);
66 int gro_first_x_or_v(FILE *status, t_trxframe *fr);
67 /* read first/next x and/or v frame from gro file */
69 void write_hconf_indexed_p(FILE *out, const char *title, t_atoms *atoms,
70 int nx, const atom_id index[], int ndec,
71 rvec *x, rvec *v, matrix box);
73 void write_hconf_p(FILE *out, const char *title, t_atoms *atoms, int ndec,
74 rvec *x, rvec *v, matrix box);
75 /* Write a Gromos file with precision ndec: number of decimal places in x,
76 * v has one place more. */
78 void write_sto_conf_indexed(const char *outfile, const char *title,
80 rvec x[], rvec *v, int ePBC, matrix box,
81 atom_id nindex, atom_id index[]);
82 /* like write_sto_conf, but indexed */
84 void write_sto_conf(const char *outfile, const char *title,
86 rvec x[], rvec *v, int ePBC, matrix box);
87 /* write atoms, x, v (if .gro and not NULL) and box (if not NULL)
88 * to an STO (.gro or .pdb) file */
90 void write_sto_conf_mtop(const char *outfile, const char *title,
92 rvec x[], rvec *v, int ePBC, matrix box);
93 /* As write_sto_conf, but uses a gmx_mtop_t struct */
95 void get_stx_coordnum (const char *infile, int *natoms);
96 /* read the number of atoms from an STX file */
98 void read_stx_conf(const char *infile, char *title,
100 rvec x[], rvec *v, int *ePBC, matrix box);
101 /* Read atoms, x, v and box from an STX file.
102 * If ePBC!=NULL return the type of pbc in *ePBC or -1 if unknown.
109 #endif /* GMX_FILEIO_CONFIO_H */