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