src/gromacs/fileio/groio.h

   1 /*
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  37 #ifndef GMX_FILEIO_GROIO_H
  38 #define GMX_FILEIO_GROIO_H
  39
  40 #include <stdio.h>
  41
  42 #include "gromacs/math/vectypes.h"
  43 #include "gromacs/utility/basedefinitions.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 struct gmx_mtop_t;
  50 struct t_atoms;
  51 struct t_symtab;
  52 struct t_trxframe;
  53
  54 void get_coordnum(const char *infile, int *natoms);
  55 void gmx_gro_read_conf(const char *infile,
  56                        t_symtab *symtab, char ***name, t_atoms *atoms,
  57                        rvec x[], rvec *v, matrix box);
  58
  59 gmx_bool gro_next_x_or_v(FILE *status, struct t_trxframe *fr);
  60 int gro_first_x_or_v(FILE *status, struct t_trxframe *fr);
  61 /* read first/next x and/or v frame from gro file */
  62
  63 void write_hconf_indexed_p(FILE *out, const char *title, const t_atoms *atoms,
  64                            int nx, const int index[],
  65                            const rvec *x, const rvec *v, const matrix box);
  66
  67 void write_hconf_mtop(FILE *out, const char *title, struct gmx_mtop_t *mtop,
  68                       const rvec *x, const rvec *v, const matrix box);
  69
  70 void write_hconf_p(FILE *out, const char *title, const t_atoms *atoms,
  71                    const rvec *x, const rvec *v, const matrix box);
  72 /* Write a Gromos file with precision ndec: number of decimal places in x,
  73  * v has one place more. */
  74
  75 void write_conf_p(const char *outfile, const char *title,
  76                   const t_atoms *atoms,
  77                   const rvec *x, const rvec *v, const matrix box);
  78
  79 #ifdef __cplusplus
  80 }
  81 #endif
  82
  83 #endif