src/gromacs/gmxlib/rbin.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2010,2014, by the GROMACS development team, led by
   7  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   8  * and including many others, as listed in the AUTHORS file in the
   9  * top-level source directory and at http://www.gromacs.org.
  10  *
  11  * GROMACS is free software; you can redistribute it and/or
  12  * modify it under the terms of the GNU Lesser General Public License
  13  * as published by the Free Software Foundation; either version 2.1
  14  * of the License, or (at your option) any later version.
  15  *
  16  * GROMACS is distributed in the hope that it will be useful,
  17  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  18  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  19  * Lesser General Public License for more details.
  20  *
  21  * You should have received a copy of the GNU Lesser General Public
  22  * License along with GROMACS; if not, see
  23  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  24  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  25  *
  26  * If you want to redistribute modifications to GROMACS, please
  27  * consider that scientific software is very special. Version
  28  * control is crucial - bugs must be traceable. We will be happy to
  29  * consider code for inclusion in the official distribution, but
  30  * derived work must not be called official GROMACS. Details are found
  31  * in the README & COPYING files - if they are missing, get the
  32  * official version at http://www.gromacs.org.
  33  *
  34  * To help us fund GROMACS development, we humbly ask that you cite
  35  * the research papers on the package. Check out http://www.gromacs.org.
  36  */
  37 /* This file is completely threadsafe - keep it that way! */
  38 #include "config.h"
  39
  40 #include "typedefs.h"
  41 #include "network.h"
  42 #include "rbin.h"
  43 #include "gromacs/utility/smalloc.h"
  44
  45 t_bin *mk_bin(void)
  46 {
  47     t_bin *b;
  48
  49     snew(b, 1);
  50
  51     return b;
  52 }
  53
  54 void destroy_bin(t_bin *b)
  55 {
  56     if (b->maxreal > 0)
  57     {
  58         sfree(b->rbuf);
  59     }
  60
  61     sfree(b);
  62 }
  63
  64 void reset_bin(t_bin *b)
  65 {
  66     b->nreal = 0;
  67 }
  68
  69 int add_binr(t_bin *b, int nr, real r[])
  70 {
  71 #define MULT 4
  72     int     i, rest, index;
  73     double *rbuf;
  74
  75     if (b->nreal+nr > b->maxreal)
  76     {
  77         b->maxreal = b->nreal+nr;
  78         rest       = b->maxreal % MULT;
  79         if (rest != 0)
  80         {
  81             b->maxreal += MULT-rest;
  82         }
  83         srenew(b->rbuf, b->maxreal);
  84     }
  85     /* Copy pointer */
  86     rbuf = b->rbuf+b->nreal;
  87     for (i = 0; (i < nr); i++)
  88     {
  89         rbuf[i] = r[i];
  90     }
  91
  92     index     = b->nreal;
  93     b->nreal += nr;
  94
  95     return index;
  96 }
  97
  98 int add_bind(t_bin *b, int nr, double r[])
  99 {
 100 #define MULT 4
 101     int     i, rest, index;
 102     double *rbuf;
 103
 104     if (b->nreal+nr > b->maxreal)
 105     {
 106         b->maxreal = b->nreal+nr;
 107         rest       = b->maxreal % MULT;
 108         if (rest != 0)
 109         {
 110             b->maxreal += MULT-rest;
 111         }
 112         srenew(b->rbuf, b->maxreal);
 113     }
 114     /* Copy pointer */
 115     rbuf = b->rbuf+b->nreal;
 116     for (i = 0; (i < nr); i++)
 117     {
 118         rbuf[i] = r[i];
 119     }
 120
 121     index     = b->nreal;
 122     b->nreal += nr;
 123
 124     return index;
 125 }
 126
 127 void sum_bin(t_bin *b, t_commrec *cr)
 128 {
 129     int i;
 130
 131     for (i = b->nreal; (i < b->maxreal); i++)
 132     {
 133         b->rbuf[i] = 0;
 134     }
 135     gmx_sumd(b->maxreal, b->rbuf, cr);
 136 }
 137
 138 void extract_binr(t_bin *b, int index, int nr, real r[])
 139 {
 140     int     i;
 141     double *rbuf;
 142
 143     rbuf = b->rbuf+index;
 144     for (i = 0; (i < nr); i++)
 145     {
 146         r[i] = rbuf[i];
 147     }
 148 }
 149
 150 void extract_bind(t_bin *b, int index, int nr, double r[])
 151 {
 152     int     i;
 153     double *rbuf;
 154
 155     rbuf = b->rbuf+index;
 156     for (i = 0; (i < nr); i++)
 157     {
 158         r[i] = rbuf[i];
 159     }
 160 }
 161
 162 #ifdef DEBUGRBIN
 163 int main(int argc, char *argv[])
 164 {
 165     t_commrec *cr;
 166     t_bin     *rb;
 167     double    *r;
 168     rvec      *v;
 169     int        k, i, ni, mi, n, m;
 170
 171     cr = init_par(&argc, argv);
 172     n  = strtol(argv[1], NULL, 10);
 173     m  = strtol(argv[2], NULL, 10);
 174     fprintf(stdlog, "n=%d\n", n);
 175     rb = mk_bin();
 176     snew(r, n);
 177     snew(v, m);
 178
 179     for (k = 0; (k < 3); k++)
 180     {
 181         fprintf(stdlog, "\nk=%d\n", k);
 182         reset_bin(rb);
 183
 184         for (i = 0; (i < n); i++)
 185         {
 186             r[i] = i+k;
 187         }
 188         for (i = 0; (i < m); i++)
 189         {
 190             v[i][XX] = 4*i+k;
 191             v[i][YY] = 4*i+k+1;
 192             v[i][ZZ] = 4*i+k+2;
 193         }
 194
 195         ni = add_bind(stdlog, rb, n, r);
 196         mi = add_binr(stdlog, rb, DIM*m, v[0]);
 197
 198         sum_bin(rb, cr);
 199
 200         extract_bind(rb, ni, n, r);
 201         extract_binr(rb, mi, DIM*m, v[0]);
 202
 203         for (i = 0; (i < n); i++)
 204         {
 205             fprintf(stdlog, "r[%d] = %e\n", i, r[i]);
 206         }
 207         for (i = 0; (i < m); i++)
 208         {
 209             fprintf(stdlog, "v[%d] = (%e,%e,%e)\n", i, v[i][XX], v[i][YY], v[i][ZZ]);
 210         }
 211     }
 212     fflush(stdlog);
 213
 214     return 0;
 215 }
 216 #endif