src/mdlib/wnblist.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  * GRowing Old MAkes el Chrono Sweat
  28  */
  29 static char *SRCID_wnblist_c = "$Id$";
  30
  31 #include <stdio.h>
  32 #include <string.h>
  33 #include "string2.h"
  34 #include "force.h"
  35 #include "smalloc.h"
  36 #include "wnblist.h"
  37 #include "fatal.h"
  38 #include "macros.h"
  39 #include "futil.h"
  40
  41 #define header "Neighborlist:"
  42
  43 static void write_nblist(FILE *out,t_nblist *nblist)
  44 {
  45   int i,j,j0,k,i_atom,jid;
  46
  47   fprintf(out,"nri=%d  nrj=%d\n",nblist->nri,nblist->nrj);
  48   for(i=0; i<nblist->nri; i++) {
  49     fprintf(out,"i: %d, shift: %d, gid: %d\n",
  50             nblist->iinr[i],nblist->shift[i],nblist->gid[i]);
  51     for(j=nblist->jindex[i]; (j<nblist->jindex[i+1]); j++)
  52       fprintf(out,"  j: %d\n",nblist->jjnr[j]);
  53   }
  54   fflush(out);
  55 }
  56
  57 void read_nblist(FILE *in,FILE *log,int **mat,int natoms)
  58 {
  59   char buf[256];
  60   int  i,ii,j,nnbl,full,icmp,nri;
  61   int  iatom,nrj,nj,shift;
  62
  63   do {
  64     if (fgets2(buf,255,in) == NULL)
  65       fatal_error(0,"EOF when looking for '%s' in logfile",header);
  66   } while (strstr(buf,header) == NULL);
  67   if (fscanf(in,"%d",&nnbl) != 1)
  68     fatal_error(0,"Not enough arguments read line %d",__LINE__);
  69
  70   for(i=0; (i<nnbl); i++) {
  71     if (fscanf(in,"%*s%d",&nri) != 1)
  72       fatal_error(0,"Not enough arguments read line %d",__LINE__);
  73     nrj = 0;
  74     for(ii=0; (ii<nri); ii++) {
  75       if (fscanf(in,"%*s%d%*s%d%*s%d",&iatom,&nj,&shift) != 3)
  76         fatal_error(0,"Not enough arguments read line %d",__LINE__);
  77       if ((iatom < 0) || (iatom >= natoms))
  78         fatal_error(0,"iatom = %d (max %d)\n",iatom,natoms);
  79       nrj+=nj;
  80       fscanf(in,"%*s%*s");
  81       for(i=0; (i<nj); i++) {
  82         if (fscanf(in,"%d",&j) != 1)
  83           fatal_error(0,"Not enough arguments read line %d",__LINE__);
  84         if ((j < 0) || (j >= natoms))
  85           fatal_error(0,"iatom = %d (max %d)\n",iatom,natoms);
  86         if (mat[iatom][j] != 0)
  87           fprintf(log,"mat[%d][%d] changing from %d to %d\n",
  88                   i,j,mat[iatom][j],shift+1);
  89         mat[iatom][j] = shift+1;
  90       }
  91     }
  92     fprintf(log,"nri = %d  nrj = %d\n",nri,nrj);
  93   }
  94 }
  95
  96 void dump_nblist(FILE *out,t_forcerec *fr,int nDNL)
  97 {
  98   int  i;
  99
 100   fprintf(out,"%s\n",header);
 101
 102   for(i=0; (i<eNL_NR); i++)
 103     write_nblist(out,&fr->nlist_sr[i]);
 104 }
 105