src/gromacs/fileio/xtcio.h

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  38
  39 #ifndef GMX_FILEIO_XTCIO_H
  40 #define GMX_FILEIO_XTCIO_H
  41
  42 #include "gromacs/math/vectypes.h"
  43 #include "gromacs/utility/basedefinitions.h"
  44 #include "gromacs/utility/real.h"
  45
  46 struct t_fileio;
  47
  48 /* All functions return 1 if successful, 0 otherwise
  49  * bOK tells if a frame is not corrupted
  50  */
  51
  52 /* Note that XTC was implemented to use xdr_int for the step number,
  53  * which is defined by the standard to be signed and 32 bit. We didn't
  54  * design the format to be extensible, so we can't fix the fact that
  55  * after 2^31 frames, step numbers will wrap to be
  56  * negative. Fortunately, this tends not to cause serious problems,
  57  * and we've fixed it in TNG. */
  58
  59 struct t_fileio* open_xtc(const char* filename, const char* mode);
  60 /* Open a file for xdr I/O */
  61
  62 void close_xtc(struct t_fileio* fio);
  63 /* Close the file for xdr I/O */
  64
  65 int read_first_xtc(struct t_fileio* fio,
  66                    int*             natoms,
  67                    int64_t*         step,
  68                    real*            time,
  69                    matrix           box,
  70                    rvec**           x,
  71                    real*            prec,
  72                    gmx_bool*        bOK);
  73 /* Open xtc file, read xtc file first time, allocate memory for x */
  74
  75 int read_next_xtc(struct t_fileio* fio, int natoms, int64_t* step, real* time, matrix box, rvec* x, real* prec, gmx_bool* bOK);
  76 /* Read subsequent frames */
  77
  78 int write_xtc(struct t_fileio* fio, int natoms, int64_t step, real time, const rvec* box, const rvec* x, real prec);
  79 /* Write a frame to xtc file */
  80
  81 #endif