src/gmxlib/rbin.c

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
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  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
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  27  * To help us fund GROMACS development, we humbly ask that you cite
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  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
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  34  */
  35 /* This file is completely threadsafe - keep it that way! */
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #include "typedefs.h"
  41 #include "main.h"
  42 #include "network.h"
  43 #include "rbin.h"
  44 #include "smalloc.h"
  45
  46 t_bin *mk_bin(void)
  47 {
  48   t_bin *b;
  49
  50   snew(b,1);
  51
  52   return b;
  53 }
  54
  55 void destroy_bin(t_bin *b)
  56 {
  57   if (b->maxreal > 0) {
  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     b->maxreal=b->nreal+nr;
  77     rest=b->maxreal % MULT;
  78     if (rest != 0)
  79       b->maxreal+=MULT-rest;
  80     srenew(b->rbuf,b->maxreal);
  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(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     b->maxreal=b->nreal+nr;
 101     rest=b->maxreal % MULT;
 102     if (rest != 0)
 103       b->maxreal+=MULT-rest;
 104     srenew(b->rbuf,b->maxreal);
 105   }
 106   /* Copy pointer */
 107   rbuf=b->rbuf+b->nreal;
 108   for(i=0; (i<nr); i++)
 109     rbuf[i]=r[i];
 110
 111   index=b->nreal;
 112   b->nreal+=nr;
 113
 114   return index;
 115 }
 116
 117 void sum_bin(t_bin *b,t_commrec *cr)
 118 {
 119   int i;
 120
 121   for(i=b->nreal; (i<b->maxreal); i++)
 122     b->rbuf[i]=0;
 123   gmx_sumd(b->maxreal,b->rbuf,cr);
 124 }
 125
 126 void extract_binr(t_bin *b,int index,int nr,real r[])
 127 {
 128   int    i;
 129   double *rbuf;
 130
 131   rbuf = b->rbuf+index;
 132   for(i=0; (i<nr); i++)
 133     r[i]=rbuf[i];
 134 }
 135
 136 void extract_bind(t_bin *b,int index,int nr,double r[])
 137 {
 138   int    i;
 139   double *rbuf;
 140
 141   rbuf = b->rbuf+index;
 142   for(i=0; (i<nr); i++)
 143     r[i]=rbuf[i];
 144 }
 145
 146 #ifdef DEBUGRBIN
 147 int main(int argc,char *argv[])
 148 {
 149   t_commrec *cr;
 150   t_bin     *rb;
 151   double    *r;
 152   rvec      *v;
 153   int       k,i,ni,mi,n,m;
 154
 155   cr=init_par(&argc,argv);
 156   n=strtol(argv[1],NULL,10);
 157   m=strtol(argv[2],NULL,10);
 158   fprintf(stdlog,"n=%d\n",n);
 159   rb=mk_bin();
 160   snew(r,n);
 161   snew(v,m);
 162
 163   for(k=0; (k < 3); k++) {
 164     fprintf(stdlog,"\nk=%d\n",k);
 165     reset_bin(rb);
 166
 167     for(i=0; (i<n); i++)
 168       r[i]=i+k;
 169     for(i=0; (i<m); i++) {
 170       v[i][XX]=4*i+k;
 171       v[i][YY]=4*i+k+1;
 172       v[i][ZZ]=4*i+k+2;
 173     }
 174
 175     ni=add_bind(stdlog,rb,n,r);
 176     mi=add_binr(stdlog,rb,DIM*m,v[0]);
 177
 178     sum_bin(rb,cr);
 179
 180     extract_bind(rb,ni,n,r);
 181     extract_binr(rb,mi,DIM*m,v[0]);
 182
 183     for(i=0; (i<n); i++)
 184       fprintf(stdlog,"r[%d] = %e\n",i,r[i]);
 185     for(i=0; (i<m); i++)
 186       fprintf(stdlog,"v[%d] = (%e,%e,%e)\n",i,v[i][XX],v[i][YY],v[i][ZZ]);
 187   }
 188   fflush(stdlog);
 189
 190   return 0;
 191 }
 192 #endif