src/ngmx/filter.c

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
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  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
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  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
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  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <string.h>
  40 #include "sysstuff.h"
  41 #include "futil.h"
  42 #include "smalloc.h"
  43 #include "macros.h"
  44 #include "index.h"
  45 #include "xdlghi.h"
  46 #include "dialogs.h"
  47 #include "index.h"
  48
  49 t_filter *init_filter(t_atoms *atoms, const char *fn, int natom_trx)
  50 {
  51   t_filter *f;
  52   int      g,i;
  53
  54   snew(f,1);
  55   if (fn != NULL)
  56     f->grps=init_index(fn,&f->grpnames);
  57   else {
  58     snew(f->grps,1);
  59     snew(f->grps->index,1);
  60     analyse(atoms,f->grps,&f->grpnames,FALSE,FALSE);
  61   }
  62   snew(f->bDisable,f->grps->nr);
  63   for(g=0; g<f->grps->nr; g++)
  64     for(i=f->grps->index[g]; i<f->grps->index[g+1] && !f->bDisable[g]; i++)
  65       f->bDisable[g] = (f->grps->a[i] >= natom_trx);
  66
  67   snew(f->bShow,f->grps->nr);
  68
  69   return f;
  70 }
  71
  72 static void FilterCB(t_x11 *x11,int dlg_mess,int item_id,
  73                      char *set,void *data)
  74 {
  75   int      nset;
  76   t_filter *f;
  77   t_gmx    *gmx;
  78   t_dlg    *dlg;
  79
  80   gmx=(t_gmx *)data;
  81   dlg=gmx->dlgs[edFilter];
  82   f=gmx->filter;
  83
  84 #ifdef DEBUG
  85   printf("item_id: %d, set: %s\n",item_id,set);
  86 #endif
  87   switch (dlg_mess) {
  88   case DLG_SET:
  89     if (set)
  90       if (sscanf(set,"%d",&nset)==1)
  91         f->bShow[nset]=!f->bShow[nset];
  92     break;
  93   case DLG_EXIT:
  94     HideDlg(dlg);
  95     write_gmx(x11,gmx,IDDOFILTER);
  96     break;
  97   }
  98 }
  99
 100 t_dlg *select_filter(t_x11 *x11,t_gmx *gmx)
 101 {
 102   static const char *title="Group";
 103   static const char *dummy="\"FALSE\"";
 104   static const char *ok="\"Ok\"";
 105   FILE   *tmp;
 106   t_dlg  *dlg;
 107   char   tmpfile[STRLEN];
 108   int    i,j,k,len,tlen,ht,ncol,nrow,x0;
 109
 110   len=strlen(title);
 111   for(i=0; (i<(int)gmx->filter->grps->nr); i++)
 112     len=max(len,(int)strlen(gmx->filter->grpnames[i]));
 113   len+=2;
 114
 115   ncol=1+(gmx->filter->grps->nr / 15);
 116   nrow=gmx->filter->grps->nr/ncol;
 117   if (nrow*ncol < gmx->filter->grps->nr)
 118     nrow++;
 119   if (ncol > 1) {
 120     ht=1+(nrow+1)*2+3;
 121   }
 122   else {
 123     ht=1+(gmx->filter->grps->nr+1)*2+3;
 124   }
 125   strcpy(tmpfile,"filterXXXXXX");
 126   gmx_tmpnam(tmpfile);
 127 #ifdef DEBUG
 128   fprintf(stderr,"file: %s\n",tmpfile);
 129 #endif
 130   if ((tmp = fopen(tmpfile,"w")) == NULL) {
 131     sprintf(tmpfile,"%ctmp%cfilterXXXXXX",DIR_SEPARATOR,DIR_SEPARATOR);
 132     gmx_tmpnam(tmpfile);
 133     if ((tmp = fopen(tmpfile,"w")) == NULL)
 134       gmx_fatal(FARGS,"Can not open tmp file %s",tmpfile);
 135   }
 136   tlen=1+ncol*(1+len);
 137   fprintf(tmp,"grid %d %d {\n\n",tlen,ht);
 138
 139   for(k=j=0,x0=1; (j<ncol); j++,x0+=len+1) {
 140     fprintf(tmp,"group \"%s-%d\" %d 1 %d %d {\n",title,j+1,x0,len,ht-5);
 141     for(i=0; (i<nrow) && (k<gmx->filter->grps->nr); i++,k++)
 142       if (!gmx->filter->bDisable[k])
 143         fprintf(tmp,"checkbox \"%s\" \"%d\" %s %s %s\n",
 144                 gmx->filter->grpnames[k],k,dummy,dummy,dummy);
 145       else
 146         fprintf(tmp,"statictext { \"  %s\" } \"%d\" %s %s %s\n",
 147                 gmx->filter->grpnames[k],k,dummy,dummy,dummy);
 148     fprintf(tmp,"}\n\n");
 149   }
 150   fprintf(tmp,"simple 1 %d %d 2 {\n",ht-3,tlen-2);
 151   fprintf(tmp,"defbutton %s %s %s %s %s\n",ok,ok,dummy,dummy,dummy);
 152   fprintf(tmp,"}\n\n}\n");
 153   fclose(tmp);
 154
 155   dlg=ReadDlg(x11,gmx->wd->self,title,x11->fg,x11->bg,tmpfile,
 156               0,0,TRUE,FALSE,FilterCB,gmx);
 157
 158   remove(tmpfile);
 159
 160   return dlg;
 161 }