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 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
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  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Gnomes, ROck Monsters And Chili Sauce
  31  */
  32
  33 /* This file is completely threadsafe - keep it that way! */
  34
  35 #include "typedefs.h"
  36 #include "main.h"
  37 #include "network.h"
  38 #include "rbin.h"
  39 #include "smalloc.h"
  40
  41 t_bin *mk_bin(void)
  42 {
  43   t_bin *b;
  44
  45   snew(b,1);
  46
  47   return b;
  48 }
  49
  50 void reset_bin(t_bin *b)
  51 {
  52   b->nreal = 0;
  53 }
  54
  55 int add_binr(FILE *log,t_bin *b,int nr,real r[])
  56 {
  57 #define MULT 4
  58   int    i,rest,index;
  59   double *rbuf;
  60
  61   if (b->nreal+nr > b->maxreal) {
  62 #ifdef DEBUG
  63     fprintf(log,"Before: maxreal=%d, nr=%d, nreal=%d\n",
  64             b->maxreal,nr,b->nreal);
  65 #endif
  66     b->maxreal=b->nreal+nr;
  67     rest=b->maxreal % MULT;
  68     if (rest != 0)
  69       b->maxreal+=MULT-rest;
  70     srenew(b->rbuf,b->maxreal);
  71 #ifdef DEBUG
  72     fprintf(log,"After: maxreal=%d, nr=%d, nreal=%d\n",
  73             b->maxreal,nr,b->nreal+nr);
  74 #endif
  75   }
  76   /* Copy pointer */
  77   rbuf=b->rbuf+b->nreal;
  78   for(i=0; (i<nr); i++)
  79     rbuf[i]=r[i];
  80
  81   index=b->nreal;
  82   b->nreal+=nr;
  83
  84   return index;
  85 }
  86
  87 int add_bind(FILE *log,t_bin *b,int nr,double r[])
  88 {
  89 #define MULT 4
  90   int    i,rest,index;
  91   double *rbuf;
  92
  93   if (b->nreal+nr > b->maxreal) {
  94 #ifdef DEBUG
  95     fprintf(log,"Before: maxreal=%d, nr=%d, nreal=%d\n",
  96             b->maxreal,nr,b->nreal);
  97 #endif
  98     b->maxreal=b->nreal+nr;
  99     rest=b->maxreal % MULT;
 100     if (rest != 0)
 101       b->maxreal+=MULT-rest;
 102     srenew(b->rbuf,b->maxreal);
 103 #ifdef DEBUG
 104     fprintf(log,"After: maxreal=%d, nr=%d, nreal=%d\n",
 105             b->maxreal,nr,b->nreal+nr);
 106 #endif
 107   }
 108   /* Copy pointer */
 109   rbuf=b->rbuf+b->nreal;
 110   for(i=0; (i<nr); i++)
 111     rbuf[i]=r[i];
 112
 113   index=b->nreal;
 114   b->nreal+=nr;
 115
 116   return index;
 117 }
 118
 119 void sum_bin(t_bin *b,t_commrec *cr)
 120 {
 121   int i;
 122
 123   for(i=b->nreal; (i<b->maxreal); i++)
 124     b->rbuf[i]=0;
 125   gmx_sumd(b->maxreal,b->rbuf,cr);
 126 }
 127
 128 void extract_binr(t_bin *b,int index,int nr,real r[])
 129 {
 130   int    i;
 131   double *rbuf;
 132
 133   rbuf = b->rbuf+index;
 134   for(i=0; (i<nr); i++)
 135     r[i]=rbuf[i];
 136 }
 137
 138 void extract_bind(t_bin *b,int index,int nr,double r[])
 139 {
 140   int    i;
 141   double *rbuf;
 142
 143   rbuf = b->rbuf+index;
 144   for(i=0; (i<nr); i++)
 145     r[i]=rbuf[i];
 146 }
 147
 148 #ifdef DEBUGRBIN
 149 int main(int argc,char *argv[])
 150 {
 151   t_commrec *cr;
 152   t_bin     *rb;
 153   double    *r;
 154   rvec      *v;
 155   int       k,i,ni,mi,n,m;
 156
 157   cr=init_par(&argc,argv);
 158   n=atoi(argv[1]);
 159   m=atoi(argv[2]);
 160   fprintf(stdlog,"n=%d\n",n);
 161   rb=mk_bin();
 162   snew(r,n);
 163   snew(v,m);
 164
 165   for(k=0; (k < 3); k++) {
 166     fprintf(stdlog,"\nk=%d\n",k);
 167     reset_bin(rb);
 168
 169     for(i=0; (i<n); i++)
 170       r[i]=i+k;
 171     for(i=0; (i<m); i++) {
 172       v[i][XX]=4*i+k;
 173       v[i][YY]=4*i+k+1;
 174       v[i][ZZ]=4*i+k+2;
 175     }
 176
 177     ni=add_bind(stdlog,rb,n,r);
 178     mi=add_binr(stdlog,rb,DIM*m,v[0]);
 179
 180     sum_bin(rb,cr);
 181
 182     extract_bind(rb,ni,n,r);
 183     extract_binr(rb,mi,DIM*m,v[0]);
 184
 185     for(i=0; (i<n); i++)
 186       fprintf(stdlog,"r[%d] = %e\n",i,r[i]);
 187     for(i=0; (i<m); i++)
 188       fprintf(stdlog,"v[%d] = (%e,%e,%e)\n",i,v[i][XX],v[i][YY],v[i][ZZ]);
 189   }
 190   fclose(stdlog);
 191
 192   return 0;
 193 }
 194 #endif