3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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33 * GROningen Mixture of Alchemy and Childrens' Stories
35 /* This file is completely threadsafe - keep it that way! */
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;
88 for (i = 0; (i < nr); i++)
99 int add_bind(t_bin *b, int nr, double r[])
105 if (b->nreal+nr > b->maxreal)
107 b->maxreal = b->nreal+nr;
108 rest = b->maxreal % MULT;
111 b->maxreal += MULT-rest;
113 srenew(b->rbuf, b->maxreal);
116 rbuf = b->rbuf+b->nreal;
117 for (i = 0; (i < nr); i++)
128 void sum_bin(t_bin *b, t_commrec *cr)
132 for (i = b->nreal; (i < b->maxreal); i++)
136 gmx_sumd(b->maxreal, b->rbuf, cr);
139 void extract_binr(t_bin *b, int index, int nr, real r[])
144 rbuf = b->rbuf+index;
145 for (i = 0; (i < nr); i++)
151 void extract_bind(t_bin *b, int index, int nr, double r[])
156 rbuf = b->rbuf+index;
157 for (i = 0; (i < nr); i++)
164 int main(int argc, char *argv[])
170 int k, i, ni, mi, n, m;
172 cr = init_par(&argc, argv);
173 n = strtol(argv[1], NULL, 10);
174 m = strtol(argv[2], NULL, 10);
175 fprintf(stdlog, "n=%d\n", n);
180 for (k = 0; (k < 3); k++)
182 fprintf(stdlog, "\nk=%d\n", k);
185 for (i = 0; (i < n); i++)
189 for (i = 0; (i < m); i++)
196 ni = add_bind(stdlog, rb, n, r);
197 mi = add_binr(stdlog, rb, DIM*m, v[0]);
201 extract_bind(rb, ni, n, r);
202 extract_binr(rb, mi, DIM*m, v[0]);
204 for (i = 0; (i < n); i++)
206 fprintf(stdlog, "r[%d] = %e\n", i, r[i]);
208 for (i = 0; (i < m); i++)
210 fprintf(stdlog, "v[%d] = (%e,%e,%e)\n", i, v[i][XX], v[i][YY], v[i][ZZ]);