src/gromacs/fileio/groio.h

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  38 #ifndef GMX_FILEIO_GROIO_H
  39 #define GMX_FILEIO_GROIO_H
  40
  41 #include <stdio.h>
  42
  43 #include "gromacs/math/vectypes.h"
  44 #include "gromacs/utility/basedefinitions.h"
  45
  46 struct gmx_mtop_t;
  47 struct t_atoms;
  48 struct t_symtab;
  49 struct t_trxframe;
  50
  51 void get_coordnum(const char* infile, int* natoms);
  52 void gmx_gro_read_conf(const char* infile, t_symtab* symtab, char** name, t_atoms* atoms, rvec x[], rvec* v, matrix box);
  53 /* If name is not nullptr, gmx_strdup the title string into it. */
  54
  55 gmx_bool gro_next_x_or_v(FILE* status, struct t_trxframe* fr);
  56 int      gro_first_x_or_v(FILE* status, struct t_trxframe* fr);
  57 /* read first/next x and/or v frame from gro file */
  58
  59 void write_hconf_indexed_p(FILE*          out,
  60                            const char*    title,
  61                            const t_atoms* atoms,
  62                            int            nx,
  63                            const int      index[],
  64                            const rvec*    x,
  65                            const rvec*    v,
  66                            const matrix   box);
  67
  68 void write_hconf_mtop(FILE* out, const char* title, const gmx_mtop_t* mtop, const rvec* x, const rvec* v, const matrix box);
  69
  70 void write_hconf_p(FILE* out, const char* title, const t_atoms* atoms, const rvec* x, const rvec* v, const matrix box);
  71 /* Write a Gromos file with precision ndec: number of decimal places in x,
  72  * v has one place more. */
  73
  74 void write_conf_p(const char*    outfile,
  75                   const char*    title,
  76                   const t_atoms* atoms,
  77                   const rvec*    x,
  78                   const rvec*    v,
  79                   const matrix   box);
  80
  81 #endif