src/gromacs/mdlib/rbin.cpp

   1 /*
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  37 /* This file is completely threadsafe - keep it that way! */
  38 #include "gmxpre.h"
  39
  40 #include "rbin.h"
  41
  42 #include "gromacs/gmxlib/network.h"
  43 #include "gromacs/utility/smalloc.h"
  44
  45 t_bin *mk_bin(void)
  46 {
  47     t_bin *b;
  48
  49     snew(b, 1);
  50
  51     return b;
  52 }
  53
  54 void destroy_bin(t_bin *b)
  55 {
  56     if (b->maxreal > 0)
  57     {
  58         sfree(b->rbuf);
  59     }
  60
  61     sfree(b);
  62 }
  63
  64 void reset_bin(t_bin *b)
  65 {
  66     b->nreal = 0;
  67 }
  68
  69 int add_binr(t_bin *b, int nr, real r[])
  70 {
  71 #define MULT 4
  72     int     i, rest, index;
  73     double *rbuf;
  74
  75     if (b->nreal+nr > b->maxreal)
  76     {
  77         b->maxreal = b->nreal+nr;
  78         rest       = b->maxreal % MULT;
  79         if (rest != 0)
  80         {
  81             b->maxreal += MULT-rest;
  82         }
  83         srenew(b->rbuf, b->maxreal);
  84     }
  85     /* Copy pointer */
  86     rbuf = b->rbuf+b->nreal;
  87
  88 #if (defined __ICC && __ICC >= 1500 || defined __ICL && __ICL >= 1500) && defined __MIC__
  89 #pragma novector /* Work-around for incorrect vectorization */
  90 #endif
  91     for (i = 0; (i < nr); i++)
  92     {
  93         rbuf[i] = r[i];
  94     }
  95
  96     index     = b->nreal;
  97     b->nreal += nr;
  98
  99     return index;
 100 }
 101
 102 int add_bind(t_bin *b, int nr, double r[])
 103 {
 104 #define MULT 4
 105     int     i, rest, index;
 106     double *rbuf;
 107
 108     if (b->nreal+nr > b->maxreal)
 109     {
 110         b->maxreal = b->nreal+nr;
 111         rest       = b->maxreal % MULT;
 112         if (rest != 0)
 113         {
 114             b->maxreal += MULT-rest;
 115         }
 116         srenew(b->rbuf, b->maxreal);
 117     }
 118     /* Copy pointer */
 119     rbuf = b->rbuf+b->nreal;
 120     for (i = 0; (i < nr); i++)
 121     {
 122         rbuf[i] = r[i];
 123     }
 124
 125     index     = b->nreal;
 126     b->nreal += nr;
 127
 128     return index;
 129 }
 130
 131 void sum_bin(t_bin *b, t_commrec *cr)
 132 {
 133     int i;
 134
 135     for (i = b->nreal; (i < b->maxreal); i++)
 136     {
 137         b->rbuf[i] = 0;
 138     }
 139     gmx_sumd(b->maxreal, b->rbuf, cr);
 140 }
 141
 142 void extract_binr(t_bin *b, int index, int nr, real r[])
 143 {
 144     int     i;
 145     double *rbuf;
 146
 147     rbuf = b->rbuf+index;
 148     for (i = 0; (i < nr); i++)
 149     {
 150         r[i] = rbuf[i];
 151     }
 152 }
 153
 154 void extract_bind(t_bin *b, int index, int nr, double r[])
 155 {
 156     int     i;
 157     double *rbuf;
 158
 159     rbuf = b->rbuf+index;
 160     for (i = 0; (i < nr); i++)
 161     {
 162         r[i] = rbuf[i];
 163     }
 164 }
 165
 166 #ifdef DEBUGRBIN
 167 int main(int argc, char *argv[])
 168 {
 169     t_commrec *cr;
 170     t_bin     *rb;
 171     double    *r;
 172     rvec      *v;
 173     int        k, i, ni, mi, n, m;
 174
 175     cr = init_par(&argc, argv);
 176     n  = std::strtol(argv[1], NULL, 10);
 177     m  = std::strtol(argv[2], NULL, 10);
 178     fprintf(stdlog, "n=%d\n", n);
 179     rb = mk_bin();
 180     snew(r, n);
 181     snew(v, m);
 182
 183     for (k = 0; (k < 3); k++)
 184     {
 185         fprintf(stdlog, "\nk=%d\n", k);
 186         reset_bin(rb);
 187
 188         for (i = 0; (i < n); i++)
 189         {
 190             r[i] = i+k;
 191         }
 192         for (i = 0; (i < m); i++)
 193         {
 194             v[i][XX] = 4*i+k;
 195             v[i][YY] = 4*i+k+1;
 196             v[i][ZZ] = 4*i+k+2;
 197         }
 198
 199         ni = add_bind(stdlog, rb, n, r);
 200         mi = add_binr(stdlog, rb, DIM*m, v[0]);
 201
 202         sum_bin(rb, cr);
 203
 204         extract_bind(rb, ni, n, r);
 205         extract_binr(rb, mi, DIM*m, v[0]);
 206
 207         for (i = 0; (i < n); i++)
 208         {
 209             fprintf(stdlog, "r[%d] = %e\n", i, r[i]);
 210         }
 211         for (i = 0; (i < m); i++)
 212         {
 213             fprintf(stdlog, "v[%d] = (%e,%e,%e)\n", i, v[i][XX], v[i][YY], v[i][ZZ]);
 214         }
 215     }
 216     fflush(stdlog);
 217
 218     return 0;
 219 }
 220 #endif