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 /* Note that XTC was implemented to use xdr_int for the step number,
  56  * which is defined by the standard to be signed and 32 bit. We didn't
  57  * design the format to be extensible, so we can't fix the fact that
  58  * after 2^31 frames, step numbers will wrap to be
  59  * negative. Fortunately, this tends not to cause serious problems,
  60  * and we've fixed it in TNG. */
  61
  62 struct t_fileio *open_xtc(const char *filename, const char *mode);
  63 /* Open a file for xdr I/O */
  64
  65 void close_xtc(struct t_fileio *fio);
  66 /* Close the file for xdr I/O */
  67
  68 int read_first_xtc(struct t_fileio *fio,
  69                    int *natoms, int64_t *step, real *time,
  70                    matrix box, rvec **x, real *prec, gmx_bool *bOK);
  71 /* Open xtc file, read xtc file first time, allocate memory for x */
  72
  73 int read_next_xtc(struct t_fileio *fio,
  74                   int natoms, int64_t *step, real *time,
  75                   matrix box, rvec *x, real *prec, gmx_bool *bOK);
  76 /* Read subsequent frames */
  77
  78 int write_xtc(struct t_fileio *fio,
  79               int natoms, int64_t step, real time,
  80               const rvec *box, const rvec *x, real prec);
  81 /* Write a frame to xtc file */
  82
  83 #ifdef __cplusplus
  84 }
  85 #endif
  86
  87 #endif