include/enxio.h

   1 /*
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   9  *                        VERSION 3.2.0
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  35
  36 #ifndef _enxio_h
  37 #define _enxio_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "sysstuff.h"
  44 #include "typedefs.h"
  45 #include "pbc.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51   /**************************************************************
  52    *
  53    * The routines in the corresponding c-file enxio.c
  54    * are based on the lower level routines in gmxfio.c
  55    * The integer file pointer returned from open_enx
  56    * can also be used with the routines in gmxfio.h
  57    *
  58    **************************************************************/
  59
  60   typedef struct {
  61     char *name;
  62     char *unit;
  63   } gmx_enxnm_t;
  64
  65   /*
  66    * Index for the additional blocks in the energy file.
  67    * Blocks can be added without sacrificing backward and forward
  68    * compatibility of the energy files.
  69    */
  70   enum {
  71     enxOR,   /* Time and ensemble averaged data for orientation restraints */
  72     enxORI,  /* Instantaneous data for orientation restraints              */
  73     enxORT,  /* Order tensor(s) for orientation restraints                 */
  74     enxNR    /* Total number of extra blocks in the current code,
  75               * note that the enxio code can read files written by
  76               * future code which contain more blocks.
  77               */
  78   };
  79
  80   typedef struct {
  81     double   t;             /* Timestamp of this frame                       */
  82     gmx_large_int_t step;        /* MD step                                          */
  83     gmx_large_int_t nsteps;      /* The number of steps between frames            */
  84     gmx_large_int_t nsum;        /* The number of terms for the sums in ener      */
  85     int      nre;           /* Number of energies                            */
  86     int      ndisre;        /* Number of distance restraints                 */
  87     int      nblock;        /* Number of following energy blocks              */
  88     int      *nr;           /* Number of things in additional blocks (nblock) */
  89     int      e_size;        /* Size (in bytes) of energies                   */
  90     int      d_size;        /* Size (in bytes) of disre blocks              */
  91     int      nr_alloc;      /* Allocated size of nr and block                 */
  92     int      e_alloc;       /* Allocated size (in elements) of ener           */
  93     int      d_alloc;       /* Allocated size (in elements) of rav and rt     */
  94     int      *b_alloc;      /* Allocated size (in elements) of each block     */
  95     t_energy *ener;         /* The energies                                   */
  96     real     *disre_rm3tav; /* Time averaged data for distance restraints     */
  97     real     *disre_rt;     /* Instantaneous data for distance restraints     */
  98     real     **block;       /* Additional energy blocks (nblock x b_alloc[b]) */
  99   } t_enxframe;
 100
 101   /* file handle */
 102   typedef struct ener_file *ener_file_t;
 103
 104   /*
 105    * An energy file is read like this:
 106    *
 107    * ener_file_t fp;
 108    * t_enxframe *fr;
 109    *
 110    * fp = open_enx(...);
 111    * do_enxnms(fp,...);
 112    * snew(fr,1);
 113    * while (do_enx(fp,fr)) {
 114    * ...
 115    * }
 116    * free_enxframe(fr);
 117    * sfree(fr);
 118    */
 119
 120   /* New energy reading and writing interface */
 121   extern void free_enxframe(t_enxframe *fr);
 122   /* Frees all allocated memory in fr */
 123
 124   extern ener_file_t open_enx(const char *fn,const char *mode);
 125
 126   extern int enx_file_pointer(const ener_file_t ef);
 127
 128   extern void close_enx(ener_file_t ef);
 129
 130   extern void do_enxnms(ener_file_t ef,int *nre,gmx_enxnm_t **enms);
 131
 132   extern void free_enxnms(int n,gmx_enxnm_t *nms);
 133   /* Frees nms and all strings in it */
 134
 135   extern bool do_enx(ener_file_t ef,t_enxframe *fr);
 136   /* Reads enx_frames, memory in fr is (re)allocated if necessary */
 137
 138   extern void get_enx_state(const char *fn, real t,
 139                             gmx_groups_t *groups, t_inputrec *ir,
 140                             t_state *state);
 141   /*
 142    * Reads state variables from enx file fn at time t.
 143    * atoms and ir are required for determining which things must be read.
 144    * Currently pcoupl and tcoupl state are read from enx.
 145    */
 146
 147 #ifdef __cplusplus
 148 }
 149 #endif
 150
 151 #endif  /* _enerio_h */