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 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
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  31  */
  32
  33 /* This file is completely threadsafe - keep it that way! */
  34 #include <stdio.h>
  35 #include <string.h>
  36 #include "string2.h"
  37 #include "force.h"
  38 #include "smalloc.h"
  39 #include "wnblist.h"
  40 #include "fatal.h"
  41 #include "macros.h"
  42 #include "futil.h"
  43
  44 #define header "Neighborlist:"
  45
  46 static void write_nblist(FILE *out,t_nblist *nblist)
  47 {
  48   int i,j,j0,k,i_atom,jid,nj;
  49   fprintf(out,"il_code: %d solvent: %d\n",nblist->il_code,nblist->solvent);
  50
  51   fprintf(out,"nri: %d  nrj: %d\n",nblist->nri,nblist->nrj);
  52   for(i=0; i<nblist->nri; i++) {
  53     nj = nblist->jindex[i+1] - nblist->jindex[i];
  54     fprintf(out,"i: %d shift: %d gid: %d nj: %d\n",
  55             nblist->iinr[i],nblist->shift[i],nblist->gid[i],nj);
  56     for(j=nblist->jindex[i]; (j<nblist->jindex[i+1]); j++)
  57       fprintf(out,"  j: %d\n",nblist->jjnr[j]);
  58   }
  59   fflush(out);
  60 }
  61
  62 void read_nblist(FILE *in,FILE *log,int **mat,int natoms)
  63 {
  64   bool bNL;
  65   char buf[256],b1[32],b2[32];
  66   int  i,ii,j,nnbl,full,icmp,nri,il_code,solv;
  67   int  iatom,nrj,nj,shift,gid;
  68
  69   do {
  70     if (fgets2(buf,255,in) == NULL)
  71       fatal_error(0,"EOF when looking for '%s' in logfile",header);
  72   } while (strstr(buf,header) == NULL);
  73
  74   do {
  75     if (fscanf(in,"%*s%d%*s%d",&il_code,&solv) != 2)
  76       break;
  77     if (fscanf(in,"%*s%d%*s%d",&nri,&nrj) != 2)
  78       fatal_error(0,"Not enough arguments read line %d",__LINE__);
  79     for(ii=0; (ii<nri); ii++) {
  80       if (fscanf(in,"%*s%d%*s%d%*s%d%*s%d",&iatom,&gid,&shift,&nj) != 4)
  81         fatal_error(0,"Not enough arguments read line %d",__LINE__);
  82       /* Number shifts from 1 to 27 iso 0 to 26, to distinguish uninitialized
  83        * matrix elements.
  84        */
  85       shift+=1;
  86       if ((iatom < 0) || (iatom >= natoms))
  87         fatal_error(0,"iatom = %d (max %d)\n",iatom,natoms);
  88       nrj+=nj;
  89       for(i=0; (i<nj); i++) {
  90         if (fscanf(in,"%*s%d",&j) != 1)
  91           fatal_error(0,"Not enough arguments read line %d",__LINE__);
  92         if ((j < 0) || (j >= natoms))
  93           fatal_error(0,"iatom = %d (max %d)\n",j,natoms);
  94         if (mat[iatom][j] != 0)
  95           fprintf(log,"mat[%d][%d] changing from %d to %d\n",
  96                   i,j,mat[iatom][j],shift);
  97         mat[iatom][j] = shift;
  98       }
  99     }
 100     fprintf(log,"nri = %d  nrj = %d\n",nri,nrj);
 101   } while (TRUE);
 102 }
 103
 104 void dump_nblist(FILE *out,t_forcerec *fr,int nDNL)
 105 {
 106   int  i;
 107
 108   fprintf(out,"%s\n",header);
 109
 110   for(i=0; (i<eNL_NR); i++)
 111     write_nblist(out,&fr->nlist_sr[i]);
 112 }
 113