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37 /* This file is completely threadsafe - keep it that way! */
40 #include "gromacs/legacyheaders/rbin.h"
42 #include "gromacs/legacyheaders/network.h"
43 #include "gromacs/legacyheaders/typedefs.h"
44 #include "gromacs/utility/smalloc.h"
55 void destroy_bin(t_bin *b)
65 void reset_bin(t_bin *b)
70 int add_binr(t_bin *b, int nr, real r[])
76 if (b->nreal+nr > b->maxreal)
78 b->maxreal = b->nreal+nr;
79 rest = b->maxreal % MULT;
82 b->maxreal += MULT-rest;
84 srenew(b->rbuf, b->maxreal);
87 rbuf = b->rbuf+b->nreal;
89 #if (defined __ICC && __ICC >= 1500 || defined __ICL && __ICL >= 1500) && defined __MIC__
90 #pragma novector /* Work-around for incorrect vectorization */
92 for (i = 0; (i < nr); i++)
103 int add_bind(t_bin *b, int nr, double r[])
109 if (b->nreal+nr > b->maxreal)
111 b->maxreal = b->nreal+nr;
112 rest = b->maxreal % MULT;
115 b->maxreal += MULT-rest;
117 srenew(b->rbuf, b->maxreal);
120 rbuf = b->rbuf+b->nreal;
121 for (i = 0; (i < nr); i++)
132 void sum_bin(t_bin *b, t_commrec *cr)
136 for (i = b->nreal; (i < b->maxreal); i++)
140 gmx_sumd(b->maxreal, b->rbuf, cr);
143 void extract_binr(t_bin *b, int index, int nr, real r[])
148 rbuf = b->rbuf+index;
149 for (i = 0; (i < nr); i++)
155 void extract_bind(t_bin *b, int index, int nr, double r[])
160 rbuf = b->rbuf+index;
161 for (i = 0; (i < nr); i++)
168 int main(int argc, char *argv[])
174 int k, i, ni, mi, n, m;
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);
184 for (k = 0; (k < 3); k++)
186 fprintf(stdlog, "\nk=%d\n", k);
189 for (i = 0; (i < n); i++)
193 for (i = 0; (i < m); i++)
200 ni = add_bind(stdlog, rb, n, r);
201 mi = add_binr(stdlog, rb, DIM*m, v[0]);
205 extract_bind(rb, ni, n, r);
206 extract_binr(rb, mi, DIM*m, v[0]);
208 for (i = 0; (i < n); i++)
210 fprintf(stdlog, "r[%d] = %e\n", i, r[i]);
212 for (i = 0; (i < m); i++)
214 fprintf(stdlog, "v[%d] = (%e,%e,%e)\n", i, v[i][XX], v[i][YY], v[i][ZZ]);