src/tools/testacf.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 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29 static char *SRCID_testacf_c = "$Id$";
  30
  31 #include <math.h>
  32 #include "typedefs.h"
  33 #include "xvgr.h"
  34 #include "gstat.h"
  35 #include "copyrite.h"
  36 #include "macros.h"
  37 #include "random.h"
  38 #include "smalloc.h"
  39
  40 int main(int argc,char *argv[])
  41 {
  42   FILE *fp;
  43   static char *desc[] = {
  44     "testac tests the functioning of the GROMACS acf routines"
  45   };
  46   static int nframes = 1024;
  47   static int datatp  = 0;
  48   static real a=0.02*M_PI;
  49   t_pargs pa[] = {
  50     { "-np", FALSE, etINT, &nframes,
  51       "Number of data points" },
  52     { "-dtp",FALSE, etINT, &datatp,
  53       "Which data: 0=all 0.0, 1=all 1.0, 2=cos(a t), 3=random, 4=cos(a t)+random, 5=sin(a t)/(a t)" }
  54   };
  55   static char *str[] = {
  56     "all 0.0",
  57     "all 1.0",
  58     "cos(a t)",
  59     "random",
  60     "cos(a t)+random",
  61     "sin(a t)/(a t)"
  62   };
  63   t_filenm fnm[] = {
  64     { efXVG, "-d", "acf-data", ffWRITE },
  65     { efXVG, "-c", "acf-corr", ffWRITE },
  66     { efXVG, "-comb", "acf-comb.xvg", ffWRITE }
  67   };
  68 #define NFILE asize(fnm)
  69   int     npargs,i,nlag;
  70   int     seed=1993;
  71   real    *data,*data2,x;
  72   t_pargs *ppa;
  73
  74   CopyRight(stderr,argv[0]);
  75   npargs = asize(pa);
  76   ppa    = add_acf_pargs(&npargs,pa);
  77   parse_common_args(&argc,argv,PCA_CAN_TIME | PCA_CAN_VIEW,TRUE,
  78                     NFILE,fnm,npargs,ppa,asize(desc),desc,0,NULL);
  79   snew(data,nframes);
  80   snew(data2,nframes);
  81
  82   fp = xvgropen(opt2fn("-d",NFILE,fnm),"testac","x","y");
  83   for(i=0; (i<nframes); i++) {
  84     x = a*i;
  85     switch (datatp) {
  86     case 1:
  87       data[i] = 1;
  88       break;
  89     case 2:
  90       data[i] = cos(x);
  91       break;
  92     case 3:
  93       data[i] = 2*rando(&seed)-1.0;
  94       break;
  95     case 4:
  96       data[i] = cos(x)+2*rando(&seed)-1.0;
  97       break;
  98     case 5:
  99       if (i==0)
 100         data[i] = 1;
 101       else
 102         data[i] = sin(x)/(x);
 103     default:
 104       /* Data remains 0.0 */
 105       break;
 106     }
 107     fprintf(fp,"%10g  %10g\n",x,data[i]);
 108     data2[i] = data[i];
 109   }
 110   fclose(fp);
 111
 112   do_autocorr(opt2fn("-c",NFILE,fnm),str[datatp],
 113               nframes,1,&data,a,eacNormal,FALSE);
 114
 115   nlag = get_acfnout();
 116   fp = xvgropen(opt2fn("-comb",NFILE,fnm),"testac","x","y");
 117   for(i=0; (i<nlag); i++) {
 118     fprintf(fp,"%10g  %10g  %10g\n",a*i,data2[i],data[i]);
 119   }
 120   ffclose(fp);
 121
 122   xvgr_file(opt2fn("-c",NFILE,fnm),"-nxy");
 123
 124   thanx(stdout);
 125
 126   return 0;
 127 }