include/trnio.h

   1 /*
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  35
  36 #ifndef _trnio_h
  37 #define _trnio_h
  38
  39 /**************************************************************
  40  *
  41  * These routines handle trj (trajectory) I/O, they read and
  42  * write trj/trr files. The routines should be able to read single
  43  * and double precision files without the user noting it.
  44  * The files are backward compatible, therefore the header holds
  45  * some unused variables.
  46  *
  47  * The routines in the corresponding c-file trnio.c
  48  * are based on the lower level routines in gmxfio.c
  49  * The integer file pointer returned from open_trn
  50  * can also be used with the routines in gmxfio.h
  51  *
  52  **************************************************************/
  53
  54 #include "typedefs.h"
  55 #include "gmxfio.h"
  56
  57 #ifdef __cplusplus
  58 extern "C" {
  59 #endif
  60
  61 typedef struct          /* This struct describes the order and the      */
  62   /* sizes of the structs in a trjfile, sizes are given in bytes.       */
  63 {
  64   gmx_bool  bDouble;        /* Double precision?                            */
  65   int   ir_size;        /* Backward compatibility                       */
  66   int   e_size;         /* Backward compatibility                       */
  67   int   box_size;       /* Non zero if a box is present                 */
  68   int   vir_size;       /* Backward compatibility                       */
  69   int   pres_size;      /* Backward compatibility                       */
  70   int   top_size;       /* Backward compatibility                       */
  71   int   sym_size;       /* Backward compatibility                       */
  72   int   x_size;         /* Non zero if coordinates are present          */
  73   int   v_size;         /* Non zero if velocities are present           */
  74   int   f_size;         /* Non zero if forces are present               */
  75
  76   int   natoms;         /* The total number of atoms                    */
  77   int   step;           /* Current step number                          */
  78   int   nre;            /* Backward compatibility                       */
  79   real  t;              /* Current time                                 */
  80   real  lambda;         /* Current value of lambda                      */
  81   int   fep_state;  /* Current value of alchemical state */
  82 } t_trnheader;
  83
  84 t_fileio *open_trn(const char *fn,const char *mode);
  85 /* Open a trj / trr file */
  86
  87 void close_trn(t_fileio *fio);
  88 /* Close it */
  89
  90 gmx_bool fread_trnheader(t_fileio *fio,t_trnheader *trn,gmx_bool *bOK);
  91 /* Read the header of a trn file. Return FALSE if there is no frame.
  92  * bOK will be FALSE when the header is incomplete.
  93  */
  94
  95 void read_trnheader(const char *fn,t_trnheader *header);
  96 /* Read the header of a trn file from fn, and close the file afterwards.
  97  */
  98
  99 void pr_trnheader(FILE *fp,int indent,char *title,t_trnheader *sh);
 100 /* Print the header of a trn file to fp */
 101
 102 gmx_bool is_trn(FILE *fp);
 103 /* Return true when the file is a trn file. File will be rewound
 104  * afterwards.
 105  */
 106
 107 void fwrite_trn(t_fileio *fio,int step,real t,real lambda,
 108                        rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 109 /* Write a trn frame to file fp, box, x, v, f may be NULL */
 110
 111 gmx_bool fread_htrn(t_fileio *fio,t_trnheader *sh,
 112                        rvec *box,rvec *x,rvec *v,rvec *f);
 113 /* Extern read a frame except the header (that should be pre-read,
 114  * using routine read_trnheader, see above) from a trn file.
 115  * Return FALSE on error
 116  */
 117
 118 gmx_bool fread_trn(t_fileio *fio,int *step,real *t,real *lambda,
 119                       rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
 120 /* Read a trn frame, including the header from fp. box, x, v, f may
 121  * be NULL, in which case the data will be skipped over.
 122  * return FALSE on error
 123  */
 124
 125 void write_trn(const char *fn,int step,real t,real lambda,
 126                       rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
 127 /* Write a single trn frame to file fn, which is closed afterwards */
 128
 129 void read_trn(const char *fn,int *step,real *t,real *lambda,
 130                      rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
 131 /* Read a single trn frame from file fn, which is closed afterwards
 132  */
 133
 134 #ifdef __cplusplus
 135 }
 136 #endif
 137
 138
 139 #endif