src/kernel/nm2type.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_nm2type_c = "$Id$";
  30
  31 #include "maths.h"
  32 #include "macros.h"
  33 #include "copyrite.h"
  34 #include "bondf.h"
  35 #include "string2.h"
  36 #include "smalloc.h"
  37 #include "sysstuff.h"
  38 #include "confio.h"
  39 #include "physics.h"
  40 #include "statutil.h"
  41 #include "vec.h"
  42 #include "random.h"
  43 #include "3dview.h"
  44 #include "txtdump.h"
  45 #include "readinp.h"
  46 #include "names.h"
  47 #include "toppush.h"
  48 #include "pdb2top.h"
  49 #include "topexcl.h"
  50 #include "x2top.h"
  51
  52 t_nm2type *rd_nm2type(char *ff,int *nnm)
  53 {
  54   FILE      *fp;
  55   bool      bCont;
  56   char      libfilename[128];
  57   char      format[128],f1[128];
  58   char      buf[1024],elem[16],type[16],nbbuf[16],**newbuf;
  59   int       i,n,nb,nnnm,line=1;
  60   t_nm2type *nm2t=NULL;
  61
  62   sprintf(libfilename,"%s.n2t",ff);
  63   fp = libopen(libfilename);
  64
  65   nnnm = 0;
  66   do {
  67     /* Read a line from the file */
  68     bCont = (fgets2(buf,1023,fp) != NULL);
  69
  70     if (bCont) {
  71       /* Remove comment */
  72       strip_comment(buf);
  73       if ((n = sscanf(buf,"%s%s%d",elem,type,&nb)) == 3) {
  74         /* If we can read the first three, there probably is more */
  75         if (nb > 0) {
  76           snew(newbuf,nb);
  77           strcpy(format,"%*s%*s%*d");
  78           for(i=0; (i<nb); i++) {
  79             /* Complicated format statement */
  80             strcpy(f1,format);
  81             strcat(f1,"%s");
  82             if (sscanf(buf,f1,nbbuf) != 1)
  83               fatal_error(0,"Error on line %d of %s",line,libfilename);
  84             newbuf[i] = strdup(nbbuf);
  85             strcat(format,"%*s");
  86           }
  87         }
  88         else
  89           newbuf = NULL;
  90         srenew(nm2t,nnnm+1);
  91         nm2t[nnnm].elem   = strdup(elem);
  92         nm2t[nnnm].type   = strdup(type);
  93         nm2t[nnnm].nbonds = nb;
  94         nm2t[nnnm].bond   = newbuf;
  95         nnnm++;
  96       }
  97       line++;
  98     }
  99   } while(bCont);
 100   fclose(fp);
 101
 102   *nnm = nnnm;
 103
 104   return nm2t;
 105 }
 106
 107 void dump_nm2type(FILE *fp,int nnm,t_nm2type nm2t[])
 108 {
 109   int i,j;
 110
 111   fprintf(fp,"; nm2type database\n");
 112   for(i=0; (i<nnm); i++) {
 113     fprintf(fp,"%-8s%-8s%-4d",nm2t[i].elem,nm2t[i].type,nm2t[i].nbonds);
 114     for(j=0; (j<nm2t[i].nbonds); j++)
 115       fprintf(fp,"%-5s",nm2t[i].bond[j]);
 116     fprintf(fp,"\n");
 117   }
 118 }
 119
 120 char *nm2type(int nnm,t_nm2type nm2t[],char *nm,int nbonds)
 121 {
 122   int i;
 123
 124   /* First check for names */
 125   for(i=0; (i<nnm); i++) {
 126     if ((strcasecmp(nm2t[i].elem,nm) == 0) &&
 127         (nm2t[i].nbonds == nbonds))
 128       return nm2t[i].type;
 129   }
 130   /* Then for element */
 131   for(i=0; (i<nnm); i++) {
 132     if ((nm2t[i].elem[0] == nm[0]) &&
 133         (nm2t[i].nbonds == nbonds))
 134       return nm2t[i].type;
 135   }
 136
 137   return NULL;
 138 }
 139