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37 /* This file is completely threadsafe - keep it that way! */
46 #include "gromacs/utility/smalloc.h"
57 void destroy_bin(t_bin *b)
67 void reset_bin(t_bin *b)
72 int add_binr(t_bin *b, int nr, real r[])
78 if (b->nreal+nr > b->maxreal)
80 b->maxreal = b->nreal+nr;
81 rest = b->maxreal % MULT;
84 b->maxreal += MULT-rest;
86 srenew(b->rbuf, b->maxreal);
89 rbuf = b->rbuf+b->nreal;
90 for (i = 0; (i < nr); i++)
101 int add_bind(t_bin *b, int nr, double r[])
107 if (b->nreal+nr > b->maxreal)
109 b->maxreal = b->nreal+nr;
110 rest = b->maxreal % MULT;
113 b->maxreal += MULT-rest;
115 srenew(b->rbuf, b->maxreal);
118 rbuf = b->rbuf+b->nreal;
119 for (i = 0; (i < nr); i++)
130 void sum_bin(t_bin *b, t_commrec *cr)
134 for (i = b->nreal; (i < b->maxreal); i++)
138 gmx_sumd(b->maxreal, b->rbuf, cr);
141 void extract_binr(t_bin *b, int index, int nr, real r[])
146 rbuf = b->rbuf+index;
147 for (i = 0; (i < nr); i++)
153 void extract_bind(t_bin *b, int index, int nr, double r[])
158 rbuf = b->rbuf+index;
159 for (i = 0; (i < nr); i++)
166 int main(int argc, char *argv[])
172 int k, i, ni, mi, n, m;
174 cr = init_par(&argc, argv);
175 n = strtol(argv[1], NULL, 10);
176 m = strtol(argv[2], NULL, 10);
177 fprintf(stdlog, "n=%d\n", n);
182 for (k = 0; (k < 3); k++)
184 fprintf(stdlog, "\nk=%d\n", k);
187 for (i = 0; (i < n); i++)
191 for (i = 0; (i < m); i++)
198 ni = add_bind(stdlog, rb, n, r);
199 mi = add_binr(stdlog, rb, DIM*m, v[0]);
203 extract_bind(rb, ni, n, r);
204 extract_binr(rb, mi, DIM*m, v[0]);
206 for (i = 0; (i < n); i++)
208 fprintf(stdlog, "r[%d] = %e\n", i, r[i]);
210 for (i = 0; (i < m); i++)
212 fprintf(stdlog, "v[%d] = (%e,%e,%e)\n", i, v[i][XX], v[i][YY], v[i][ZZ]);