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