src/gmxlib/rdgroup.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  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29 static char *SRCID_rdgroup_c = "$Id$";
  30
  31 #include "sysstuff.h"
  32 #include "smalloc.h"
  33 #include "typedefs.h"
  34 #include "string2.h"
  35 #include "strdb.h"
  36 #include "rdgroup.h"
  37 #include "futil.h"
  38 #include "fatal.h"
  39 #include "index.h"
  40
  41 t_block *init_index(char *gfile, char ***grpname)
  42 {
  43   FILE     *in;
  44   t_block  *b;
  45   int      a,maxentries;
  46   int      i,j,ng;
  47   char     line[STRLEN],*pt,str[STRLEN];
  48
  49   in=ffopen(gfile,"r");
  50   snew(b,1);
  51   get_a_line(in,line,STRLEN);
  52   if ( line[0]=='[' ) {
  53     /* new format */
  54     b->nr=0;
  55     b->index=NULL;
  56     b->nra=0;
  57     b->a=NULL;
  58     *grpname=NULL;
  59     maxentries=0;
  60     do {
  61       if (get_header(line,str)) {
  62         b->nr++;
  63         srenew(b->index,b->nr+1);
  64         srenew(*grpname,b->nr);
  65         if (b->nr==1)
  66           b->index[0]=0;
  67         b->index[b->nr]=b->index[b->nr-1];
  68         (*grpname)[b->nr-1]=strdup(str);
  69       } else {
  70         pt=line;
  71         while ((i=sscanf(pt,"%s",str)) == 1) {
  72           i=b->index[b->nr];
  73           if (i>=maxentries) {
  74             maxentries+=100;
  75             srenew(b->a,maxentries);
  76           }
  77           b->a[i]=atoi(str)-1;
  78           b->index[b->nr]++;
  79           (b->nra)++;
  80           pt=strstr(pt,str)+strlen(str);
  81         }
  82       }
  83     } while (get_a_line(in,line,STRLEN));
  84   }
  85   else {
  86     /* old format */
  87     sscanf(line,"%d%d",&b->nr,&b->nra);
  88     snew(b->index,b->nr+1);
  89     snew(*grpname,b->nr);
  90     b->index[0]=0;
  91     snew(b->a,b->nra);
  92     for (i=0; (i<b->nr); i++) {
  93       fscanf(in,"%s%d",str,&ng);
  94       (*grpname)[i]=strdup(str);
  95       b->index[i+1]=b->index[i]+ng;
  96       if (b->index[i+1] > b->nra)
  97         fatal_error(0,"Something wrong in your indexfile at group %s",str);
  98       for(j=0; (j<ng); j++) {
  99         fscanf(in,"%d",&a);
 100         b->a[b->index[i]+j]=a;
 101       }
 102       /* while (fgetc(in)!='\n'); */
 103     }
 104   }
 105   ffclose(in);
 106
 107   return b;
 108 }
 109
 110 static int qgroup(int *a)
 111 {
 112   printf("Select a group: ");
 113   scanf("%d",a);
 114   return *a;
 115 }
 116
 117 static int rd_pascal_set(int **set)
 118 {
 119   char buf[STRLEN+1];
 120   char *bb[STRLEN],*ptr;
 121   int   i,j,nb,ns,ne;
 122
 123   printf("Give a set of numbers (eg.: 1..8,13,17..21)\n");
 124   fgets(buf,STRLEN,stdin);
 125
 126   nb=0;
 127   bb[nb++]=buf;
 128   for(i=0; (i<(int)strlen(buf)); i++)
 129     if (buf[i] == ',') {
 130       buf[i] = '\0';
 131       if (buf[i+1] != '\0')
 132         bb[nb++] = &(buf[i+1]);
 133     }
 134   ns=0;
 135   for(i=0; (i<nb); i++) {
 136     if ((ptr=strstr(bb[i],"..")) != NULL) {
 137       ptr[0]=' ', ptr[1]=' ';
 138       sscanf(bb[i],"%d %d",&nb,&ne);
 139       for(j=nb; (j<=ne); j++)
 140         (*set)[ns++]=j;
 141     }
 142     else {
 143       sscanf(bb[i],"%d",&nb);
 144       (*set)[ns++]=nb;
 145     }
 146   }
 147   printf("\nI found the following set:\n");
 148   for(i=0; (i<ns); i++)
 149     printf("%4d ",(*set)[i]);
 150   printf("\n\n");
 151
 152   return ns;
 153 }
 154
 155 static void rd_groups(t_block *grps,char **grpname,char *gnames[],
 156                       int ngrps,int isize[],atom_id *index[],int grpnr[])
 157 {
 158   int i,j,gnr1;
 159
 160   if (grps->nr==0)
 161     fatal_error(0,"Error: no groups in indexfile");
 162   for(i=0; (i<grps->nr); i++)
 163     printf("Group %5d (%12s) has %5u elements\n",i,grpname[i],
 164            grps->index[i+1]-grps->index[i]);
 165   for(i=0; (i<ngrps); i++) {
 166     if (grps->nr > 1)
 167       do {
 168         gnr1=qgroup(&grpnr[i]);
 169         if ((gnr1<0) || (gnr1>=grps->nr))
 170           printf("Select between %d and %d.\n",0,grps->nr-1);
 171       } while ((gnr1<0) || (gnr1>=grps->nr));
 172     else {
 173       printf("There is one group in the index\n");
 174       gnr1=0;
 175     }
 176     gnames[i]=strdup(grpname[gnr1]);
 177     isize[i]=grps->index[gnr1+1]-grps->index[gnr1];
 178     snew(index[i],isize[i]);
 179     for(j=0; (j<isize[i]); j++)
 180       index[i][j]=grps->a[grps->index[gnr1]+j];
 181   }
 182 }
 183
 184 void rd_index(char *statfile,int ngrps,int isize[],
 185               atom_id *index[],char *grpnames[])
 186 {
 187   char    **gnames;
 188   t_block *grps;
 189   int     *grpnr;
 190
 191   snew(grpnr,ngrps);
 192   if (!statfile)
 193     fatal_error(0,"No index file specified");
 194   grps=init_index(statfile,&gnames);
 195   rd_groups(grps,gnames,grpnames,ngrps,isize,index,grpnr);
 196 }
 197
 198 void rd_index_nrs(char *statfile,int ngrps,int isize[],
 199                   atom_id *index[],char *grpnames[],int grpnr[])
 200 {
 201   char    **gnames;
 202   t_block *grps;
 203
 204   if (!statfile)
 205     fatal_error(0,"No index file specified");
 206   grps=init_index(statfile,&gnames);
 207
 208   rd_groups(grps,gnames,grpnames,ngrps,isize,index,grpnr);
 209 }
 210
 211 void get_index(t_atoms *atoms, char *fnm, int ngrps,
 212                int isize[], atom_id *index[],char *grpnames[])
 213 {
 214   char    ***gnames;
 215   t_block *grps;
 216   int     *grpnr;
 217
 218   snew(grpnr,ngrps);
 219   snew(gnames,1);
 220   if (fnm != NULL) {
 221     grps=init_index(fnm,gnames);
 222   }
 223   else {
 224     snew(grps,1);
 225     snew(grps->index,1);
 226     analyse(atoms,grps,gnames,FALSE,FALSE);
 227   }
 228   rd_groups(grps,*gnames,grpnames,ngrps,isize,index,grpnr);
 229 }
 230
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