src/gromacs/fileio/xtcio.h

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  37
  38 #ifndef GMX_FILEIO_XTCIO_H
  39 #define GMX_FILEIO_XTCIO_H
  40
  41 #include "gromacs/math/vectypes.h"
  42 #include "gromacs/utility/basedefinitions.h"
  43 #include "gromacs/utility/real.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 struct t_fileio;
  50
  51 /* All functions return 1 if successful, 0 otherwise
  52  * bOK tells if a frame is not corrupted
  53  */
  54
  55 struct t_fileio *open_xtc(const char *filename, const char *mode);
  56 /* Open a file for xdr I/O */
  57
  58 void close_xtc(struct t_fileio *fio);
  59 /* Close the file for xdr I/O */
  60
  61 int read_first_xtc(struct t_fileio *fio,
  62                    int *natoms, int *step, real *time,
  63                    matrix box, rvec **x, real *prec, gmx_bool *bOK);
  64 /* Open xtc file, read xtc file first time, allocate memory for x */
  65
  66 int read_next_xtc(struct t_fileio *fio,
  67                   int natoms, int *step, real *time,
  68                   matrix box, rvec *x, real *prec, gmx_bool *bOK);
  69 /* Read subsequent frames */
  70
  71 int write_xtc(struct t_fileio *fio,
  72               int natoms, int step, real time,
  73               const rvec *box, const rvec *x, real prec);
  74 /* Write a frame to xtc file */
  75
  76 #ifdef __cplusplus
  77 }
  78 #endif
  79
  80 #endif