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37 /* This file is completely threadsafe - keep it that way! */
42 #include "gromacs/legacyheaders/typedefs.h"
43 #include "gromacs/legacyheaders/network.h"
44 #include "gromacs/legacyheaders/rbin.h"
45 #include "gromacs/utility/smalloc.h"
56 void destroy_bin(t_bin *b)
66 void reset_bin(t_bin *b)
71 int add_binr(t_bin *b, int nr, real r[])
77 if (b->nreal+nr > b->maxreal)
79 b->maxreal = b->nreal+nr;
80 rest = b->maxreal % MULT;
83 b->maxreal += MULT-rest;
85 srenew(b->rbuf, b->maxreal);
88 rbuf = b->rbuf+b->nreal;
89 for (i = 0; (i < nr); i++)
100 int add_bind(t_bin *b, int nr, double r[])
106 if (b->nreal+nr > b->maxreal)
108 b->maxreal = b->nreal+nr;
109 rest = b->maxreal % MULT;
112 b->maxreal += MULT-rest;
114 srenew(b->rbuf, b->maxreal);
117 rbuf = b->rbuf+b->nreal;
118 for (i = 0; (i < nr); i++)
129 void sum_bin(t_bin *b, t_commrec *cr)
133 for (i = b->nreal; (i < b->maxreal); i++)
137 gmx_sumd(b->maxreal, b->rbuf, cr);
140 void extract_binr(t_bin *b, int index, int nr, real r[])
145 rbuf = b->rbuf+index;
146 for (i = 0; (i < nr); i++)
152 void extract_bind(t_bin *b, int index, int nr, double r[])
157 rbuf = b->rbuf+index;
158 for (i = 0; (i < nr); i++)
165 int main(int argc, char *argv[])
171 int k, i, ni, mi, n, m;
173 cr = init_par(&argc, argv);
174 n = strtol(argv[1], NULL, 10);
175 m = strtol(argv[2], NULL, 10);
176 fprintf(stdlog, "n=%d\n", n);
181 for (k = 0; (k < 3); k++)
183 fprintf(stdlog, "\nk=%d\n", k);
186 for (i = 0; (i < n); i++)
190 for (i = 0; (i < m); i++)
197 ni = add_bind(stdlog, rb, n, r);
198 mi = add_binr(stdlog, rb, DIM*m, v[0]);
202 extract_bind(rb, ni, n, r);
203 extract_binr(rb, mi, DIM*m, v[0]);
205 for (i = 0; (i < n); i++)
207 fprintf(stdlog, "r[%d] = %e\n", i, r[i]);
209 for (i = 0; (i < m); i++)
211 fprintf(stdlog, "v[%d] = (%e,%e,%e)\n", i, v[i][XX], v[i][YY], v[i][ZZ]);