src/gmxlib/rbin.c

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.2.0
  11  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  12  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  13  * Copyright (c) 2001-2004, The GROMACS development team,
  14  * check out http://www.gromacs.org for more information.
  15
  16  * This program is free software; you can redistribute it and/or
  17  * modify it under the terms of the GNU General Public License
  18  * as published by the Free Software Foundation; either version 2
  19  * of the License, or (at your option) any later version.
  20  *
  21  * If you want to redistribute modifications, please consider that
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  29  * the papers on the package - you can find them in the top README file.
  30  *
  31  * For more info, check our website at http://www.gromacs.org
  32  *
  33  * And Hey:
  34  * GROningen Mixture of Alchemy and Childrens' Stories
  35  */
  36 /* This file is completely threadsafe - keep it that way! */
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #include "typedefs.h"
  42 #include "main.h"
  43 #include "network.h"
  44 #include "rbin.h"
  45 #include "smalloc.h"
  46
  47 t_bin *mk_bin(void)
  48 {
  49   t_bin *b;
  50
  51   snew(b,1);
  52
  53   return b;
  54 }
  55
  56 void reset_bin(t_bin *b)
  57 {
  58   b->nreal = 0;
  59 }
  60
  61 int add_binr(FILE *log,t_bin *b,int nr,real r[])
  62 {
  63 #define MULT 4
  64   int    i,rest,index;
  65   double *rbuf;
  66
  67   if (b->nreal+nr > b->maxreal) {
  68 #ifdef DEBUG
  69     fprintf(log,"Before: maxreal=%d, nr=%d, nreal=%d\n",
  70             b->maxreal,nr,b->nreal);
  71 #endif
  72     b->maxreal=b->nreal+nr;
  73     rest=b->maxreal % MULT;
  74     if (rest != 0)
  75       b->maxreal+=MULT-rest;
  76     srenew(b->rbuf,b->maxreal);
  77 #ifdef DEBUG
  78     fprintf(log,"After: maxreal=%d, nr=%d, nreal=%d\n",
  79             b->maxreal,nr,b->nreal+nr);
  80 #endif
  81   }
  82   /* Copy pointer */
  83   rbuf=b->rbuf+b->nreal;
  84   for(i=0; (i<nr); i++)
  85     rbuf[i]=r[i];
  86
  87   index=b->nreal;
  88   b->nreal+=nr;
  89
  90   return index;
  91 }
  92
  93 int add_bind(FILE *log,t_bin *b,int nr,double r[])
  94 {
  95 #define MULT 4
  96   int    i,rest,index;
  97   double *rbuf;
  98
  99   if (b->nreal+nr > b->maxreal) {
 100 #ifdef DEBUG
 101     fprintf(log,"Before: maxreal=%d, nr=%d, nreal=%d\n",
 102             b->maxreal,nr,b->nreal);
 103 #endif
 104     b->maxreal=b->nreal+nr;
 105     rest=b->maxreal % MULT;
 106     if (rest != 0)
 107       b->maxreal+=MULT-rest;
 108     srenew(b->rbuf,b->maxreal);
 109 #ifdef DEBUG
 110     fprintf(log,"After: maxreal=%d, nr=%d, nreal=%d\n",
 111             b->maxreal,nr,b->nreal+nr);
 112 #endif
 113   }
 114   /* Copy pointer */
 115   rbuf=b->rbuf+b->nreal;
 116   for(i=0; (i<nr); i++)
 117     rbuf[i]=r[i];
 118
 119   index=b->nreal;
 120   b->nreal+=nr;
 121
 122   return index;
 123 }
 124
 125 void sum_bin(t_bin *b,t_commrec *cr)
 126 {
 127   int i;
 128
 129   for(i=b->nreal; (i<b->maxreal); i++)
 130     b->rbuf[i]=0;
 131   gmx_sumd(b->maxreal,b->rbuf,cr);
 132 }
 133
 134 void extract_binr(t_bin *b,int index,int nr,real r[])
 135 {
 136   int    i;
 137   double *rbuf;
 138
 139   rbuf = b->rbuf+index;
 140   for(i=0; (i<nr); i++)
 141     r[i]=rbuf[i];
 142 }
 143
 144 void extract_bind(t_bin *b,int index,int nr,double r[])
 145 {
 146   int    i;
 147   double *rbuf;
 148
 149   rbuf = b->rbuf+index;
 150   for(i=0; (i<nr); i++)
 151     r[i]=rbuf[i];
 152 }
 153
 154 #ifdef DEBUGRBIN
 155 int main(int argc,char *argv[])
 156 {
 157   t_commrec *cr;
 158   t_bin     *rb;
 159   double    *r;
 160   rvec      *v;
 161   int       k,i,ni,mi,n,m;
 162
 163   cr=init_par(&argc,argv);
 164   n=atoi(argv[1]);
 165   m=atoi(argv[2]);
 166   fprintf(stdlog,"n=%d\n",n);
 167   rb=mk_bin();
 168   snew(r,n);
 169   snew(v,m);
 170
 171   for(k=0; (k < 3); k++) {
 172     fprintf(stdlog,"\nk=%d\n",k);
 173     reset_bin(rb);
 174
 175     for(i=0; (i<n); i++)
 176       r[i]=i+k;
 177     for(i=0; (i<m); i++) {
 178       v[i][XX]=4*i+k;
 179       v[i][YY]=4*i+k+1;
 180       v[i][ZZ]=4*i+k+2;
 181     }
 182
 183     ni=add_bind(stdlog,rb,n,r);
 184     mi=add_binr(stdlog,rb,DIM*m,v[0]);
 185
 186     sum_bin(rb,cr);
 187
 188     extract_bind(rb,ni,n,r);
 189     extract_binr(rb,mi,DIM*m,v[0]);
 190
 191     for(i=0; (i<n); i++)
 192       fprintf(stdlog,"r[%d] = %e\n",i,r[i]);
 193     for(i=0; (i<m); i++)
 194       fprintf(stdlog,"v[%d] = (%e,%e,%e)\n",i,v[i][XX],v[i][YY],v[i][ZZ]);
 195   }
 196   fclose(stdlog);
 197
 198   return 0;
 199 }
 200 #endif