src/mdlib/mdebin_bar.h

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  35
  36 #ifndef _mdebin_bar_h
  37 #define _mdebin_bar_h
  38
  39 #ifdef __cplusplus
  40 extern "C" {
  41 #endif
  42
  43 /* The functions & data structures here describe writing
  44    energy differences (or their histogram )for use with g_bar */
  45
  46 /* Data for one foreign lambda, or derivative. */
  47 typedef struct
  48 {
  49     real *dh; /* the raw energy difference data -- actually, store more in here. */
  50     float *dhf; /* raw difference data -- in floats, for storage. */
  51     unsigned int ndh; /* number of data points */
  52     unsigned int ndhmax; /* the maximum number of points */
  53
  54     int nhist; /* the number of histograms. There can either be
  55                   0 (for no histograms)
  56                   1 (for 'foreign lambda' histograms)
  57                   2 (for derivative histograms: there's
  58                      a 'forward' and 'backward' histogram
  59                      containing the minimum and maximum
  60                      values, respectively). */
  61     int *bin[2]; /* the histogram(s) */
  62     double dx; /* the histogram spacing in kJ/mol. This is the
  63                   same for the two histograms? */
  64     unsigned int nbins; /* the number of bins in the histograms*/
  65     gmx_large_int_t x0[2]; /* the starting point in units of spacing
  66                               of the histogram */
  67     unsigned int maxbin[2]; /* highest bin number with data */
  68
  69     gmx_bool derivative; /* whether this delta_h contains derivatives */
  70     double lambda; /* current lambda */
  71     gmx_bool written;    /* whether this data has already been written out */
  72
  73     double subblock_d[4]; /* data for an mdebin subblock for I/O. */
  74     gmx_large_int_t subblock_l[4]; /* data for an mdebin subblock for I/O.  */
  75     int subblock_i[4]; /* data for an mdebin subblock for I/O.  */
  76 } t_mde_delta_h;
  77
  78 /* the type definition is in mdebin_bar.h */
  79 struct t_mde_delta_h_coll
  80 {
  81     t_mde_delta_h *dh; /* the delta h data */
  82     int ndh; /* the number of delta_h structures */
  83     double start_time; /* start time of the current dh collection */
  84     double delta_time; /* time difference between samples */
  85     gmx_bool start_time_set; /* whether the start time has been set */
  86     double start_lambda; /* starting lambda for continuous motion of state*/
  87     double delta_lambda; /* delta lambda, for continuous motion of state */
  88     double temperature; /* the temperature of the samples*/
  89     double subblock_d[5]; /* data for writing an mdebin subblock for I/O */
  90 };
  91
  92
  93
  94 /* initialize a collection of delta h histograms/sets
  95     dhc = the collection
  96     ir = the input record */
  97
  98 void mde_delta_h_coll_init(t_mde_delta_h_coll *dhc,
  99                            const t_inputrec *ir);
 100
 101 /* add a bunch of samples to the delta_h collection
 102     dhc = the collection
 103     dhdl = the hamiltonian derivatives
 104     U = the array with energies: from enerd->enerpart_lambda.
 105     time = the current simulation time.
 106     current_lambda = current lambda values : primarily useful for continuous processes
 107     fep_state = current fep_state
 108  */
 109
 110 /* add a bunch of samples - note fep_state is double to allow for better data storage */
 111 void mde_delta_h_coll_add_dh(t_mde_delta_h_coll *dhc,
 112                              double fep_state,
 113                              double energy,
 114                              double pV,
 115                              int bExpanded,
 116                              int bPrintEnergy,
 117                              int bPressure,
 118                              int ndhdl,
 119                              int nlambda,
 120                              double *dhdl,
 121                              double *foreign_dU,
 122                              double time);
 123
 124 /* write the data associated with the du blocks collection as a collection
 125     of mdebin blocks.
 126     dhc = the collection
 127     fr = the enxio frame
 128     nblock = the current number of blocks */
 129 void mde_delta_h_coll_handle_block(t_mde_delta_h_coll *dhc,
 130                                    t_enxframe *fr, int nblock);
 131
 132
 133 /* reset the collection of delta_h buffers for a new round of
 134    data gathering */
 135 void mde_delta_h_coll_reset(t_mde_delta_h_coll *dhc);
 136
 137
 138 /* set the energyhistory variables to save state */
 139 void mde_delta_h_coll_update_energyhistory(t_mde_delta_h_coll *dhc,
 140                                            energyhistory_t *enerhist);
 141
 142 /* restore the variables from an energyhistory */
 143 void mde_delta_h_coll_restore_energyhistory(t_mde_delta_h_coll *dhc,
 144                                             energyhistory_t *enerhist);
 145
 146
 147 #ifdef __cplusplus
 148 }
 149 #endif
 150
 151 #endif  /* _mdebin_bar_h */
 152