src/mdlib/compnl.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 -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  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  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #include "ns.h"
  34 #include "smalloc.h"
  35 #include "wnblist.h"
  36 #include "futil.h"
  37 #include "macros.h"
  38 #include "statutil.h"
  39 #include "copyrite.h"
  40 #include "confio.h"
  41 #include "pbc.h"
  42 #include "vec.h"
  43
  44 int main(int argc,char *argv[])
  45 {
  46   FILE    *in,*out;
  47   int     i,j,nmiss,mod;
  48   char    *fn1,*fn2,title[256];
  49   int     ***mat;
  50   bool    bConf;
  51   rvec    *x,dx;
  52   matrix  box;
  53   t_atoms atoms;
  54
  55   t_filenm fnm[] = {
  56     { efLOG, "-f1", NULL, ffREAD },
  57     { efLOG, "-f2", NULL, ffREAD },
  58     { efOUT, "-o",  "compnl", ffWRITE },
  59     { efSTX, "-c",  NULL, ffOPTRD }
  60   };
  61 #define NFILE asize(fnm)
  62   static int natoms=648;
  63   static t_pargs pa[] = {
  64     { "-nat",      FALSE, etINT, { &natoms }, "Number of atoms" }
  65   };
  66
  67   CopyRight(stderr,argv[0]);
  68   parse_common_args(&argc,argv,0,TRUE,NFILE,fnm,asize(pa),pa,0,NULL,0,NULL);
  69
  70   bConf = (opt2bSet("-c",NFILE,fnm));
  71   if (bConf) {
  72     get_stx_coordnum (opt2fn("-c",NFILE,fnm),&natoms);
  73     init_t_atoms(&atoms,natoms,FALSE);
  74     snew(x,natoms);
  75     read_stx_conf(opt2fn("-c",NFILE,fnm),title,&atoms,x,NULL,box);
  76     init_pbc(box,FALSE);
  77   }
  78
  79   snew(mat,2);
  80   snew(mat[0],natoms);
  81   snew(mat[1],natoms);
  82   for(i=0; (i<natoms); i++) {
  83     snew(mat[0][i],natoms);
  84     snew(mat[1][i],natoms);
  85   }
  86   out = ffopen(ftp2fn(efOUT,NFILE,fnm),"w");
  87   fn1 = opt2fn("-f1",NFILE,fnm);
  88   fn2 = opt2fn("-f2",NFILE,fnm);
  89
  90   for(i=0; (i<2); i++) {
  91     in = ffopen(fnm[i].fn,"r");
  92     fprintf(stderr,"Reading %s\n",fnm[i].fn);
  93     fprintf(out,   "Reading %s\n",fnm[i].fn);
  94     read_nblist(in,out,mat[i],natoms);
  95     fclose(in);
  96   }
  97   mod=1;
  98   fprintf(stderr,"Comparing Interaction Matrices\n");
  99   fprintf(out,   "Comparing Interaction Matrices\n");
 100   nmiss = 0;
 101   for(i=0; (i<natoms); i+=mod) {
 102     for(j=0; (j<natoms); j+=mod) {
 103       if (mat[0][i][j] != mat[1][i][j]) {
 104         fprintf(out,"i: %5d, j: %5d, shift[%s]: %3d, shift[%s]: %3d",
 105                 i,j,fn1,mat[0][i][j]-1,fn2,mat[1][i][j]-1);
 106         if (bConf) {
 107           pbc_dx(x[i],x[j],dx);
 108           fprintf(out," dist: %8.3f\n",norm(dx));
 109         }
 110         else
 111           fprintf(out,"\n");
 112         nmiss++;
 113       }
 114     }
 115   }
 116   fprintf(out,"There were %d mismatches\n",nmiss);
 117   fprintf(out,"Done.\n");
 118   fclose(out);
 119   fprintf(stderr,"There were %d mismatches\n",nmiss);
 120   fprintf(stderr,"Finished\n");
 121
 122   thanx(stdout);
 123
 124   return 0;
 125 }
 126
 127
 128