src/gromacs/gmxlib/rbin.c

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